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 17:58:02
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 0.380 0.476 0.506- 6 1.49 4 1.63 3 1.65 2 1.65
2 0.388 0.545 0.388- 22 1.43 1 1.65
3 0.392 0.557 0.616- 24 1.43 1 1.65
4 0.470 0.390 0.518- 26 1.43 1 1.63
5 0.742 0.693 0.417-
6 0.285 0.420 0.509- 1 1.49
7 0.310 0.490 0.251- 22 1.10
8 0.244 0.569 0.350- 22 1.11
9 0.278 0.682 0.180- 23 1.10
10 0.403 0.662 0.199- 23 1.10
11 0.337 0.741 0.298- 23 1.10
12 0.330 0.710 0.580- 24 1.11
13 0.252 0.610 0.643- 24 1.11
14 0.300 0.758 0.779- 25 1.10
15 0.423 0.723 0.758- 25 1.10
16 0.345 0.625 0.822- 25 1.10
17 0.475 0.241 0.429- 26 1.11
18 0.493 0.363 0.348- 26 1.10
19 0.650 0.266 0.378- 27 1.14
20 0.637 0.287 0.527- 27 1.15
21 0.651 0.409 0.437- 27 1.09
22 0.314 0.563 0.308- 7 1.10 8 1.11 2 1.43 23 1.52
23 0.334 0.668 0.242- 10 1.10 11 1.10 9 1.10 22 1.52
24 0.326 0.643 0.644- 12 1.11 13 1.11 3 1.43 25 1.52
25 0.350 0.690 0.758- 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 0.326 0.442- 21 1.09 19 1.14 20 1.15 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)
0.380246240 0.475748870 0.506289040
0.388471870 0.544535130 0.387517040
0.392002940 0.556910140 0.615920430
0.469916290 0.389605260 0.517846890
0.741985480 0.692623620 0.416521160
0.284989840 0.419517350 0.508956470
0.310073750 0.490385240 0.251094880
0.243897460 0.568806290 0.350393360
0.278156550 0.681999840 0.179650470
0.403308580 0.661674850 0.199303510
0.336761910 0.741120290 0.297816410
0.329614350 0.709898020 0.579859850
0.251880000 0.610271470 0.643022560
0.300420060 0.757711480 0.779408180
0.423150060 0.723395370 0.758242190
0.344924840 0.624799340 0.821615270
0.475238210 0.241382270 0.429454820
0.493364830 0.363486120 0.347678260
0.650127900 0.265681900 0.377564140
0.637467910 0.286529360 0.526999720
0.650825700 0.409308700 0.436921290
0.313747520 0.562726230 0.307907420
0.334237560 0.668174720 0.242427790
0.325680910 0.643454750 0.643545270
0.350036830 0.690030800 0.757555480
0.509327410 0.324747980 0.428828890
0.620161330 0.326018610 0.442340610
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)
0.38024624 0.47574887 0.50628904
0.38847187 0.54453513 0.38751704
0.39200294 0.55691014 0.61592043
0.46991629 0.38960526 0.51784689
0.74198548 0.69262362 0.41652116
0.28498984 0.41951735 0.50895647
0.31007375 0.49038524 0.25109488
0.24389746 0.56880629 0.35039336
0.27815655 0.68199984 0.17965047
0.40330858 0.66167485 0.19930351
0.33676191 0.74112029 0.29781641
0.32961435 0.70989802 0.57985985
0.25188000 0.61027147 0.64302256
0.30042006 0.75771148 0.77940818
0.42315006 0.72339537 0.75824219
0.34492484 0.62479934 0.82161527
0.47523821 0.24138227 0.42945482
0.49336483 0.36348612 0.34767826
0.65012790 0.26568190 0.37756414
0.63746791 0.28652936 0.52699972
0.65082570 0.40930870 0.43692129
0.31374752 0.56272623 0.30790742
0.33423756 0.66817472 0.24242779
0.32568091 0.64345475 0.64354527
0.35003683 0.69003080 0.75755548
0.50932741 0.32474798 0.42882889
0.62016133 0.32601861 0.44234061
position of ions in cartesian coordinates (Angst):
5.32344736 5.70898644 6.07546848
5.43860618 6.53442156 4.65020448
5.48804116 6.68292168 7.39104516
6.57882806 4.67526312 6.21416268
10.38779672 8.31148344 4.99825392
3.98985776 5.03420820 6.10747764
4.34103250 5.88462288 3.01313856
3.41456444 6.82567548 4.20472032
3.89419170 8.18399808 2.15580564
5.64632012 7.94009820 2.39164212
4.71466674 8.89344348 3.57379692
4.61460090 8.51877624 6.95831820
3.52632000 7.32325764 7.71627072
4.20588084 9.09253776 9.35289816
5.92410084 8.68074444 9.09890628
4.82894776 7.49759208 9.85938324
6.65333494 2.89658724 5.15345784
6.90710762 4.36183344 4.17213912
9.10179060 3.18818280 4.53076968
8.92455074 3.43835232 6.32399664
9.11155980 4.91170440 5.24305548
4.39246528 6.75271476 3.69488904
4.67932584 8.01809664 2.90913348
4.55953274 7.72145700 7.72254324
4.90051562 8.28036960 9.09066576
7.13058374 3.89697576 5.14594668
8.68225862 3.91222332 5.30808732
--------------------------------------------------------------------------------------------------------
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 222759. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2269. 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 1349 (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) : 0.4706040E+03 (-0.1856696E+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 = 2698.74371106
-Hartree energ DENC = -4906.20326860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.23523891
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.00293331
eigenvalues EBANDS = -468.43652790
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 470.60404196 eV
energy without entropy = 470.60697527 energy(sigma->0) = 470.60501973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) :-0.4692656E+03 (-0.4463592E+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 = 2698.74371106
-Hartree energ DENC = -4906.20326860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.23523891
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.00071883
eigenvalues EBANDS = -937.70438099
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.33840335 eV
energy without entropy = 1.33912219 energy(sigma->0) = 1.33864297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.1492828E+03 (-0.1484173E+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 = 2698.74371106
-Hartree energ DENC = -4906.20326860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.23523891
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.02488622
eigenvalues EBANDS = -1086.96302911
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.94441216 eV
energy without entropy = -147.91952594 energy(sigma->0) = -147.93611675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.9423365E+01 (-0.9361882E+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 = 2698.74371106
-Hartree energ DENC = -4906.20326860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.23523891
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05718486
eigenvalues EBANDS = -1096.35409581
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.36777749 eV
energy without entropy = -157.31059263 energy(sigma->0) = -157.34871587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.2387233E+00 (-0.2384429E+00)
number of electron 68.0000139 magnetization 1.4994798
augmentation part 3.6456116 magnetization -0.0737633
Broyden mixing:
rms(total) = 0.22334E+01 rms(broyden)= 0.22316E+01
rms(prec ) = 0.25936E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -4906.20326860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.23523891
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05722867
eigenvalues EBANDS = -1096.59277527
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.60650076 eV
energy without entropy = -157.54927209 energy(sigma->0) = -157.58742454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) : 0.1309453E+02 (-0.2836646E+01)
number of electron 68.0000136 magnetization 1.6769983
augmentation part 3.2780269 magnetization 0.1329488
Broyden mixing:
rms(total) = 0.11259E+01 rms(broyden)= 0.11253E+01
rms(prec ) = 0.12552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5038.42817501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.76553603
PAW double counting = 3320.46758281 -3314.98396515
entropy T*S EENTRO = -0.06436972
eigenvalues EBANDS = -958.43178389
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.51197499 eV
energy without entropy = -144.44760527 energy(sigma->0) = -144.49051841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) : 0.1268625E+01 (-0.5091925E+00)
number of electron 68.0000133 magnetization 1.7727740
augmentation part 3.1865896 magnetization 0.2072508
Broyden mixing:
rms(total) = 0.74666E+00 rms(broyden)= 0.73930E+00
rms(prec ) = 0.79951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0064
1.1905 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5105.50648840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.25813413
PAW double counting = 4633.82544020 -4628.73922029
entropy T*S EENTRO = 0.03418907
eigenvalues EBANDS = -893.27860450
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.24334984 eV
energy without entropy = -143.27753891 energy(sigma->0) = -143.25474620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) : 0.4953456E-01 (-0.1037559E+00)
number of electron 68.0000134 magnetization 1.8601688
augmentation part 3.2114045 magnetization 0.2900619
Broyden mixing:
rms(total) = 0.38966E+00 rms(broyden)= 0.38903E+00
rms(prec ) = 0.43168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
1.7453 1.0671 0.6573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5125.66994964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.45198975
PAW double counting = 5126.48019743 -5121.24780299
entropy T*S EENTRO = 0.01655913
eigenvalues EBANDS = -874.38800890
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19381528 eV
energy without entropy = -143.21037441 energy(sigma->0) = -143.19933499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.2637710E-01 (-0.2393999E-01)
number of electron 68.0000133 magnetization 1.9264851
augmentation part 3.1966646 magnetization 0.3589798
Broyden mixing:
rms(total) = 0.14166E+00 rms(broyden)= 0.14163E+00
rms(prec ) = 0.17694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3111
2.2030 1.1800 1.1800 0.6812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5146.38202614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.35243404
PAW double counting = 5483.10846800 -5477.99647251
entropy T*S EENTRO = 0.01729899
eigenvalues EBANDS = -854.48309472
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22019238 eV
energy without entropy = -143.23749137 energy(sigma->0) = -143.22595871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.1594234E-01 (-0.7469955E-02)
number of electron 68.0000133 magnetization 1.9481771
augmentation part 3.1881395 magnetization 0.3819786
Broyden mixing:
rms(total) = 0.56584E-01 rms(broyden)= 0.56492E-01
rms(prec ) = 0.92547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
2.2064 1.3706 1.1203 0.6718 0.6718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5160.84138158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.99694783
PAW double counting = 5636.91144833 -5631.75507010
entropy T*S EENTRO = 0.03237020
eigenvalues EBANDS = -840.71176467
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20425004 eV
energy without entropy = -143.23662024 energy(sigma->0) = -143.21504011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.9395898E-02 (-0.1415782E-02)
number of electron 68.0000133 magnetization 1.9800503
augmentation part 3.1878763 magnetization 0.4145163
Broyden mixing:
rms(total) = 0.37560E-01 rms(broyden)= 0.37495E-01
rms(prec ) = 0.71649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
2.0343 2.0343 0.9942 0.9942 0.7619 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5165.37041222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.09458475
PAW double counting = 5627.33248805 -5622.18217359
entropy T*S EENTRO = 0.03546525
eigenvalues EBANDS = -836.26800632
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19485414 eV
energy without entropy = -143.23031939 energy(sigma->0) = -143.20667589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) :-0.1212727E-01 (-0.1570334E-02)
number of electron 68.0000137 magnetization 1.9772070
augmentation part 3.1978716 magnetization 0.4057426
Broyden mixing:
rms(total) = 0.31748E+00 rms(broyden)= 0.31611E+00
rms(prec ) = 0.36621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
2.0213 2.0213 0.9985 0.9985 0.6797 0.6797 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5172.79784451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.23188466
PAW double counting = 5615.01388096 -5609.81858783
entropy T*S EENTRO = -0.01953247
eigenvalues EBANDS = -828.97998216
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20698141 eV
energy without entropy = -143.18744894 energy(sigma->0) = -143.20047059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.3864120E-01 (-0.5392770E-03)
number of electron 68.0000135 magnetization 1.9795251
augmentation part 3.1942519 magnetization 0.4102995
Broyden mixing:
rms(total) = 0.17357E+00 rms(broyden)= 0.17348E+00
rms(prec ) = 0.19859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
2.0125 2.0125 0.9942 0.9942 0.6745 0.6745 0.1507 0.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5171.86674656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.21879836
PAW double counting = 5613.07535508 -5607.88782966
entropy T*S EENTRO = 0.00032575
eigenvalues EBANDS = -829.87144315
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.16834021 eV
energy without entropy = -143.16866596 energy(sigma->0) = -143.16844880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.1567673E-01 (-0.1287205E-03)
number of electron 68.0000135 magnetization 1.9919407
augmentation part 3.1959459 magnetization 0.4212997
Broyden mixing:
rms(total) = 0.23106E+00 rms(broyden)= 0.23092E+00
rms(prec ) = 0.26479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0380
2.1540 2.1540 0.6882 1.0811 1.0811 0.6881 0.6881 0.6450 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5172.59263853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.22680116
PAW double counting = 5612.63666140 -5607.44908228
entropy T*S EENTRO = -0.00512039
eigenvalues EBANDS = -829.16383825
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18401694 eV
energy without entropy = -143.17889655 energy(sigma->0) = -143.18231015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.2722558E-01 (-0.1560901E-02)
number of electron 68.0000138 magnetization 1.9953418
augmentation part 3.1989008 magnetization 0.4234650
Broyden mixing:
rms(total) = 0.27269E+00 rms(broyden)= 0.27193E+00
rms(prec ) = 0.31923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9771
2.1491 2.1491 0.6615 1.0886 1.0886 0.6179 0.6179 0.6222 0.6222 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5175.74324276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.29995883
PAW double counting = 5606.94897550 -5601.76018695
entropy T*S EENTRO = -0.01965515
eigenvalues EBANDS = -826.04584077
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15679136 eV
energy without entropy = -143.13713621 energy(sigma->0) = -143.15023965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1668121E-01 (-0.2188926E-02)
number of electron 68.0000136 magnetization 1.9955708
augmentation part 3.1950989 magnetization 0.4245361
Broyden mixing:
rms(total) = 0.18525E+00 rms(broyden)= 0.18470E+00
rms(prec ) = 0.21480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
2.1481 2.1481 0.6863 1.0975 1.0975 0.7167 0.7167 0.6450 0.6450 0.1558
0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5177.05423267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.30075514
PAW double counting = 5604.09484076 -5598.90684840
entropy T*S EENTRO = -0.00576352
eigenvalues EBANDS = -824.76542382
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.17347257 eV
energy without entropy = -143.16770905 energy(sigma->0) = -143.17155139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4232166E-02 (-0.1504255E-03)
number of electron 68.0000136 magnetization 1.9987881
augmentation part 3.1950731 magnetization 0.4280376
Broyden mixing:
rms(total) = 0.16391E+00 rms(broyden)= 0.16382E+00
rms(prec ) = 0.19224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9541
2.1778 2.1778 0.6412 1.1220 1.1220 0.8748 0.8748 0.7049 0.7049 0.6337
0.1564 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5177.09965825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.29947017
PAW double counting = 5603.93834328 -5598.75036408
entropy T*S EENTRO = -0.00561677
eigenvalues EBANDS = -824.72307903
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.17770473 eV
energy without entropy = -143.17208797 energy(sigma->0) = -143.17583248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.4809171E-02 (-0.2470604E-02)
number of electron 68.0000134 magnetization 2.0024890
augmentation part 3.1917796 magnetization 0.4328061
Broyden mixing:
rms(total) = 0.86280E-01 rms(broyden)= 0.85515E-01
rms(prec ) = 0.10165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9871
2.2434 2.2434 0.6503 1.1499 1.1499 1.1286 1.1286 0.7176 0.7176 0.6434
0.6434 0.1563 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5178.52997759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.30912312
PAW double counting = 5600.42162506 -5595.23703922
entropy T*S EENTRO = 0.00590329
eigenvalues EBANDS = -823.31534852
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18251390 eV
energy without entropy = -143.18841720 energy(sigma->0) = -143.18448167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.1546575E-01 (-0.4021267E-03)
number of electron 68.0000134 magnetization 2.0023365
augmentation part 3.1904369 magnetization 0.4327626
Broyden mixing:
rms(total) = 0.66017E-01 rms(broyden)= 0.65863E-01
rms(prec ) = 0.79399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
2.2086 2.2086 1.3448 1.3448 0.6495 1.1067 1.1067 0.6659 0.6659 0.6162
0.6162 0.5698 0.2592 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5180.54206677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.32420390
PAW double counting = 5596.83820148 -5591.65034848
entropy T*S EENTRO = 0.00845264
eigenvalues EBANDS = -821.33962237
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19797965 eV
energy without entropy = -143.20643230 energy(sigma->0) = -143.20079720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.6402768E-02 (-0.9083553E-03)
number of electron 68.0000133 magnetization 2.0019714
augmentation part 3.1874244 magnetization 0.4338230
Broyden mixing:
rms(total) = 0.30009E-01 rms(broyden)= 0.28713E-01
rms(prec ) = 0.33764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
2.4661 2.3393 2.3393 0.6502 1.3419 1.3419 1.1353 1.1353 0.7330 0.7330
0.6742 0.6742 0.6335 0.1563 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5182.20290698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.33244184
PAW double counting = 5595.24511045 -5590.05763794
entropy T*S EENTRO = 0.02742042
eigenvalues EBANDS = -819.71201017
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20438242 eV
energy without entropy = -143.23180284 energy(sigma->0) = -143.21352256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) :-0.5339400E-02 (-0.2361011E-03)
number of electron 68.0000133 magnetization 2.0030591
augmentation part 3.1875563 magnetization 0.4349264
Broyden mixing:
rms(total) = 0.27585E-01 rms(broyden)= 0.27307E-01
rms(prec ) = 0.31807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
5.3150 2.4198 2.4198 1.6655 1.6655 0.6501 1.0928 1.0928 0.8014 0.8014
0.7188 0.7188 0.6376 0.6376 0.2592 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5182.72773860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.33501451
PAW double counting = 5595.23946088 -5590.05212741
entropy T*S EENTRO = 0.02723104
eigenvalues EBANDS = -819.19476220
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20972182 eV
energy without entropy = -143.23695286 energy(sigma->0) = -143.21879884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.3233082E-02 (-0.2281131E-03)
number of electron 68.0000132 magnetization 2.0056493
augmentation part 3.1870806 magnetization 0.4375486
Broyden mixing:
rms(total) = 0.35304E-01 rms(broyden)= 0.35252E-01
rms(prec ) = 0.41475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
8.4188 2.5676 2.5676 1.7223 1.7223 0.6500 1.0805 1.0805 0.8182 0.8182
0.2592 0.7357 0.7357 0.6331 0.6331 0.5405 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5182.65983561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34020090
PAW double counting = 5595.51342891 -5590.32478053
entropy T*S EENTRO = 0.02991232
eigenvalues EBANDS = -819.26861468
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20648874 eV
energy without entropy = -143.23640106 energy(sigma->0) = -143.21645951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) : 0.7170381E-02 (-0.8245891E-03)
number of electron 68.0000132 magnetization 2.0061828
augmentation part 3.1872006 magnetization 0.4380262
Broyden mixing:
rms(total) = 0.37620E-01 rms(broyden)= 0.37316E-01
rms(prec ) = 0.44121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6761
12.0218 2.7212 2.7212 1.7646 1.7646 0.6499 1.0630 1.0630 0.8814 0.8814
0.7321 0.7321 0.7384 0.7384 0.6404 0.6404 0.2592 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5182.75529409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.35459957
PAW double counting = 5595.61675726 -5590.42586244
entropy T*S EENTRO = 0.03067237
eigenvalues EBANDS = -819.18339099
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19931836 eV
energy without entropy = -143.22999073 energy(sigma->0) = -143.20954248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.3284799E-03 (-0.1737815E-03)
number of electron 68.0000133 magnetization 2.0065362
augmentation part 3.1872912 magnetization 0.4383915
Broyden mixing:
rms(total) = 0.35783E-01 rms(broyden)= 0.35660E-01
rms(prec ) = 0.42248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
14.2193 2.8438 2.8438 1.8010 1.8010 0.6499 1.0840 1.0840 0.9687 0.9687
0.8085 0.8085 0.7913 0.7913 0.6513 0.6513 0.6251 0.2592 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5182.77777337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.35670037
PAW double counting = 5595.31949574 -5590.12848004
entropy T*S EENTRO = 0.03022415
eigenvalues EBANDS = -819.16301363
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19964684 eV
energy without entropy = -143.22987099 energy(sigma->0) = -143.20972155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) : 0.4463127E-02 (-0.1188369E-02)
number of electron 68.0000133 magnetization 2.0036034
augmentation part 3.1871609 magnetization 0.4354661
Broyden mixing:
rms(total) = 0.35174E-01 rms(broyden)= 0.34650E-01
rms(prec ) = 0.41692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7828
14.8603 2.9278 2.9278 1.8485 1.8485 0.6499 1.1969 1.1969 1.1035 1.1035
0.2592 0.8128 0.8128 0.1563 0.7315 0.7315 0.6159 0.6159 0.6286 0.6286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5182.94645234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.36603302
PAW double counting = 5595.66011010 -5590.46967686
entropy T*S EENTRO = 0.03050939
eigenvalues EBANDS = -818.99890697
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19518371 eV
energy without entropy = -143.22569310 energy(sigma->0) = -143.20535351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.3596550E-02 (-0.2171471E-02)
number of electron 68.0000133 magnetization 2.0028857
augmentation part 3.1875230 magnetization 0.4345810
Broyden mixing:
rms(total) = 0.20644E-01 rms(broyden)= 0.18686E-01
rms(prec ) = 0.21847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7234
15.1054 2.9365 2.9365 1.8572 1.8572 0.6499 1.2235 1.2235 1.1022 1.1022
0.2592 0.8134 0.8134 0.1563 0.7338 0.7338 0.6278 0.6278 0.5332 0.5332
0.3647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.01323117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.36539912
PAW double counting = 5593.79509585 -5588.60914855
entropy T*S EENTRO = 0.02531237
eigenvalues EBANDS = -817.92540783
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19878026 eV
energy without entropy = -143.22409263 energy(sigma->0) = -143.20721772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1047
total energy-change (2. order) :-0.4643620E-02 (-0.5578058E-03)
number of electron 68.0000133 magnetization 2.0032896
augmentation part 3.1873019 magnetization 0.4349957
Broyden mixing:
rms(total) = 0.22312E-01 rms(broyden)= 0.21718E-01
rms(prec ) = 0.25052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
11.6252 3.4289 3.0339 3.0339 1.8439 1.8439 0.6499 1.3234 1.3234 0.2592
1.0755 1.0755 0.1563 0.8225 0.8225 0.7353 0.7353 0.7564 0.7025 0.7025
0.6216 0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.14342976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.36322402
PAW double counting = 5593.90316438 -5588.71723756
entropy T*S EENTRO = 0.02619402
eigenvalues EBANDS = -817.79853894
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20342388 eV
energy without entropy = -143.22961791 energy(sigma->0) = -143.21215522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.3365831E-02 (-0.5193969E-03)
number of electron 68.0000133 magnetization 2.0034405
augmentation part 3.1871512 magnetization 0.4350447
Broyden mixing:
rms(total) = 0.19424E-01 rms(broyden)= 0.19261E-01
rms(prec ) = 0.21916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8067
9.1191 9.1191 3.6113 2.8330 0.6499 1.8281 1.8281 1.4437 1.4437 0.2592
1.0322 1.0322 0.1563 0.8100 0.8100 0.7625 0.7625 0.8466 0.6757 0.6757
0.6314 0.6314 0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.16114572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.36233611
PAW double counting = 5593.47344213 -5588.28841485
entropy T*S EENTRO = 0.02468412
eigenvalues EBANDS = -817.78089144
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20678971 eV
energy without entropy = -143.23147383 energy(sigma->0) = -143.21501775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1903601E-01 (-0.1203326E-01)
number of electron 68.0000133 magnetization 2.0027831
augmentation part 3.1865723 magnetization 0.4346809
Broyden mixing:
rms(total) = 0.38032E-01 rms(broyden)= 0.33645E-01
rms(prec ) = 0.39855E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
10.6820 10.6820 3.9207 2.7050 2.0000 0.6499 1.7208 1.4343 1.4343 0.2592
1.1527 1.1527 0.1563 0.9613 0.9613 0.7853 0.7853 0.6718 0.6718 0.7102
0.7102 0.6317 0.6317 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.23408300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.37554945
PAW double counting = 5593.45724685 -5588.27231918
entropy T*S EENTRO = 0.03047065
eigenvalues EBANDS = -817.70781842
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.18775371 eV
energy without entropy = -143.21822436 energy(sigma->0) = -143.19791059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.6009224E-01 (-0.6224017E-01)
number of electron 68.0000132 magnetization 2.0017285
augmentation part 3.1872653 magnetization 0.4347614
Broyden mixing:
rms(total) = 0.84191E-01 rms(broyden)= 0.76550E-01
rms(prec ) = 0.83662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7993
9.8971 9.8971 3.9983 2.8731 1.7587 1.7587 0.6499 1.3879 1.3879 1.2080
1.2080 0.2592 0.9945 0.9945 0.7695 0.7695 0.1563 0.6183 0.6183 0.7136
0.7136 0.6350 0.6350 0.6188 0.4629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5185.02133896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.45668461
PAW double counting = 5592.86957722 -5587.68559690
entropy T*S EENTRO = 0.03357844
eigenvalues EBANDS = -816.94376583
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.12766147 eV
energy without entropy = -143.16123991 energy(sigma->0) = -143.13885428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) :-0.7651915E-01 (-0.1456158E-02)
number of electron 68.0000132 magnetization 2.0018359
augmentation part 3.1876197 magnetization 0.4340862
Broyden mixing:
rms(total) = 0.51079E-01 rms(broyden)= 0.50520E-01
rms(prec ) = 0.55511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8147
10.6227 10.6227 4.1693 2.8028 2.0076 0.6499 1.5551 1.4045 1.4045 1.2256
1.2256 0.2592 0.9592 0.9592 0.7763 0.7763 0.1563 0.6923 0.6923 0.6248
0.6248 0.6139 0.6094 0.6094 0.5695 0.5695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.99183314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.38814624
PAW double counting = 5591.59139496 -5586.40660385
entropy T*S EENTRO = 0.03136063
eigenvalues EBANDS = -816.97984540
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20418062 eV
energy without entropy = -143.23554125 energy(sigma->0) = -143.21463416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.2086860E-02 (-0.6936949E-03)
number of electron 68.0000132 magnetization 2.0020880
augmentation part 3.1876314 magnetization 0.4341834
Broyden mixing:
rms(total) = 0.60646E-01 rms(broyden)= 0.60501E-01
rms(prec ) = 0.65150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7669
10.7360 10.7360 4.1974 2.7841 2.0116 0.6499 1.5236 1.4234 1.4234 1.2117
1.2117 0.9727 0.9727 0.6055 0.6055 0.7745 0.7745 0.1563 0.6967 0.6967
0.6246 0.6246 0.6134 0.5872 0.5872 0.2592 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.98314610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.39195138
PAW double counting = 5591.74623422 -5586.56155398
entropy T*S EENTRO = 0.02988080
eigenvalues EBANDS = -816.99283375
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20626748 eV
energy without entropy = -143.23614828 energy(sigma->0) = -143.21622774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.5110409E-02 (-0.4390751E-03)
number of electron 68.0000132 magnetization 2.0020863
augmentation part 3.1873715 magnetization 0.4342594
Broyden mixing:
rms(total) = 0.79415E-01 rms(broyden)= 0.79344E-01
rms(prec ) = 0.84880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7847
11.1414 11.1414 4.3401 2.7362 2.0895 0.6499 1.4740 1.4740 0.8335 0.8335
1.3337 1.2045 1.2045 0.2592 0.9807 0.9807 0.1563 0.7703 0.7703 0.6712
0.6712 0.6973 0.6973 0.6296 0.6296 0.6163 0.4921 0.4921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5185.07803186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.40760008
PAW double counting = 5591.52470580 -5586.34054588
entropy T*S EENTRO = 0.03033676
eigenvalues EBANDS = -816.90842191
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20115707 eV
energy without entropy = -143.23149383 energy(sigma->0) = -143.21126932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4132645E-02 (-0.4233073E-04)
number of electron 68.0000132 magnetization 2.0012471
augmentation part 3.1874987 magnetization 0.4333078
Broyden mixing:
rms(total) = 0.69180E-01 rms(broyden)= 0.69172E-01
rms(prec ) = 0.73726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8162
11.3852 11.3852 4.4481 2.7868 2.1026 1.3885 1.3885 0.6499 1.4995 1.4995
0.2592 1.2565 1.1644 1.1644 1.0187 1.0187 0.8446 0.8446 0.1563 0.7626
0.7626 0.7160 0.7160 0.6173 0.6233 0.6233 0.6138 0.6138 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5185.08413524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.40020883
PAW double counting = 5591.89147595 -5586.70734795
entropy T*S EENTRO = 0.02871163
eigenvalues EBANDS = -816.89740288
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20528971 eV
energy without entropy = -143.23400134 energy(sigma->0) = -143.21486026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.7706592E-02 (-0.4176356E-03)
number of electron 68.0000133 magnetization 1.9994367
augmentation part 3.1881186 magnetization 0.4308716
Broyden mixing:
rms(total) = 0.36966E-01 rms(broyden)= 0.36651E-01
rms(prec ) = 0.37930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8448
11.2019 11.2019 4.7085 3.4458 1.5712 1.5712 0.6499 2.0736 1.6201 1.6201
1.7157 0.2592 1.1439 1.1439 1.1505 1.1505 0.8943 0.8943 0.1563 0.7506
0.7506 0.7533 0.7533 0.6705 0.6705 0.6550 0.6093 0.5948 0.5948 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.93087615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.37393517
PAW double counting = 5593.19092959 -5588.00548147
entropy T*S EENTRO = 0.02152364
eigenvalues EBANDS = -817.02622703
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.21299630 eV
energy without entropy = -143.23451994 energy(sigma->0) = -143.22017085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.4745108E-02 (-0.3360348E-02)
number of electron 68.0000133 magnetization 1.9991621
augmentation part 3.1882148 magnetization 0.4301418
Broyden mixing:
rms(total) = 0.45661E-01 rms(broyden)= 0.45041E-01
rms(prec ) = 0.47033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7562
9.9476 9.9476 5.3769 3.3448 2.2321 1.5475 1.5475 0.6499 1.5781 1.5781
0.2592 1.4637 1.1949 1.1949 1.2807 1.2807 0.1563 0.9483 0.9483 0.7910
0.7910 0.7702 0.7702 0.7574 0.6139 0.6139 0.6433 0.6433 0.6038 0.6038
0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.77643367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.36676641
PAW double counting = 5595.23301191 -5590.04659605
entropy T*S EENTRO = 0.01565056
eigenvalues EBANDS = -817.16385031
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20825120 eV
energy without entropy = -143.22390176 energy(sigma->0) = -143.21346805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.7079669E-02 (-0.6695254E-02)
number of electron 68.0000134 magnetization 1.9990303
augmentation part 3.1885887 magnetization 0.4296142
Broyden mixing:
rms(total) = 0.35678E-01 rms(broyden)= 0.34275E-01
rms(prec ) = 0.40082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
9.0118 9.0118 5.7868 4.1421 2.2532 1.5122 1.5122 0.6499 1.8368 1.8368
1.6467 0.2592 1.1854 1.1854 1.1951 1.1951 0.1563 0.8357 0.8357 0.9117
0.9117 0.7642 0.7642 0.8137 0.6438 0.6438 0.6253 0.6253 0.6002 0.6002
0.3700 0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.84703980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34016464
PAW double counting = 5595.29816300 -5590.11122318
entropy T*S EENTRO = 0.01647363
eigenvalues EBANDS = -817.07506910
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.21533086 eV
energy without entropy = -143.23180449 energy(sigma->0) = -143.22082207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.7788089E-02 (-0.1100778E-02)
number of electron 68.0000133 magnetization 1.9993247
augmentation part 3.1880790 magnetization 0.4301922
Broyden mixing:
rms(total) = 0.15446E-01 rms(broyden)= 0.15144E-01
rms(prec ) = 0.17863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6919
8.4400 8.4400 6.6518 4.3086 2.2735 1.5113 1.5113 1.9048 1.9048 1.7808
0.6499 1.4949 1.1739 1.1739 0.2592 1.0248 1.0248 0.8559 0.8559 0.1563
0.9068 0.7640 0.7640 0.7858 0.6673 0.6673 0.6771 0.6270 0.6196 0.6196
0.4923 0.4923 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.83774071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34459770
PAW double counting = 5595.32465365 -5590.13789351
entropy T*S EENTRO = 0.01819714
eigenvalues EBANDS = -817.09813318
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22311895 eV
energy without entropy = -143.24131609 energy(sigma->0) = -143.22918467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1260621E-02 (-0.3141574E-04)
number of electron 68.0000133 magnetization 1.9995391
augmentation part 3.1877864 magnetization 0.4305877
Broyden mixing:
rms(total) = 0.10082E-01 rms(broyden)= 0.99835E-02
rms(prec ) = 0.10972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6761
8.3181 8.3181 6.8191 4.2048 2.3210 2.3210 1.5248 1.5248 1.9189 1.9189
0.6499 0.2592 1.1393 1.1393 1.2221 1.2221 1.0450 1.0450 0.8803 0.8803
0.1563 0.7598 0.7598 0.7773 0.7773 0.6235 0.6235 0.6506 0.6506 0.6221
0.6221 0.5085 0.4324 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.88201376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34650093
PAW double counting = 5594.82997149 -5589.64309414
entropy T*S EENTRO = 0.02001506
eigenvalues EBANDS = -817.05895911
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22437957 eV
energy without entropy = -143.24439464 energy(sigma->0) = -143.23105126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) : 0.7011421E-04 (-0.1574265E-04)
number of electron 68.0000133 magnetization 1.9996617
augmentation part 3.1876147 magnetization 0.4308767
Broyden mixing:
rms(total) = 0.12085E-01 rms(broyden)= 0.12020E-01
rms(prec ) = 0.12423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6665
8.3671 8.3671 6.9774 4.0650 2.3720 2.3720 1.5240 1.5240 1.9905 1.9905
0.6499 0.2592 1.1307 1.1307 1.2590 1.2590 1.1376 1.1376 0.8606 0.8606
0.1563 0.7627 0.7627 0.7958 0.7958 0.7115 0.7115 0.6464 0.6464 0.6112
0.6112 0.5487 0.5487 0.4314 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.89315756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34912377
PAW double counting = 5594.31923360 -5589.13231231
entropy T*S EENTRO = 0.02135371
eigenvalues EBANDS = -817.05175062
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22430946 eV
energy without entropy = -143.24566317 energy(sigma->0) = -143.23142736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.1485374E-04 (-0.2247403E-04)
number of electron 68.0000133 magnetization 1.9997177
augmentation part 3.1876680 magnetization 0.4309113
Broyden mixing:
rms(total) = 0.10545E-01 rms(broyden)= 0.10529E-01
rms(prec ) = 0.10891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
8.3310 8.3310 7.2642 4.0636 2.2806 2.2806 1.5220 1.5220 2.0230 2.0230
0.6499 0.2592 1.1926 1.1926 1.2890 1.2890 1.1982 1.1982 0.1563 0.8839
0.8839 0.8634 0.8634 0.7477 0.7477 0.7218 0.7218 0.6082 0.6082 0.6449
0.6449 0.6283 0.6283 0.5159 0.4392 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.88292990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34773024
PAW double counting = 5594.20334423 -5589.01615694
entropy T*S EENTRO = 0.02114019
eigenvalues EBANDS = -817.06065208
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22432431 eV
energy without entropy = -143.24546450 energy(sigma->0) = -143.23137104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.5506875E-03 (-0.3166682E-04)
number of electron 68.0000133 magnetization 1.9997557
augmentation part 3.1876935 magnetization 0.4309027
Broyden mixing:
rms(total) = 0.14870E-01 rms(broyden)= 0.14858E-01
rms(prec ) = 0.15384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
8.3311 8.3311 7.2641 4.0637 2.2796 2.2796 2.0228 2.0228 1.5219 1.5219
0.6499 1.1928 1.1928 0.2592 1.2875 1.2875 1.1998 1.1998 0.8845 0.8845
0.8630 0.8630 0.1563 0.7475 0.7475 0.7217 0.7217 0.6085 0.6085 0.6448
0.6448 0.6284 0.6284 0.0107 0.5149 0.4395 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.85910989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34785584
PAW double counting = 5594.31444288 -5589.12727377
entropy T*S EENTRO = 0.02026099
eigenvalues EBANDS = -817.08314962
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22377363 eV
energy without entropy = -143.24403462 energy(sigma->0) = -143.23052729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.4894216E-03 (-0.3355778E-05)
number of electron 68.0000133 magnetization 1.9997435
augmentation part 3.1876712 magnetization 0.4308854
Broyden mixing:
rms(total) = 0.17485E-01 rms(broyden)= 0.17480E-01
rms(prec ) = 0.18061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
8.2265 8.2265 7.4841 4.2003 2.3442 2.3442 1.5214 1.5214 2.0009 2.0009
1.2139 0.6499 1.2081 1.2081 0.2592 1.2857 1.2857 1.2032 1.2032 0.8683
0.8683 0.8980 0.8980 0.1563 0.7549 0.7549 0.7227 0.7227 0.6400 0.6400
0.6494 0.6494 0.6316 0.6316 0.5394 0.5394 0.4310 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.85804095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34892087
PAW double counting = 5594.36315020 -5589.17605585
entropy T*S EENTRO = 0.02010843
eigenvalues EBANDS = -817.08456685
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22328421 eV
energy without entropy = -143.24339264 energy(sigma->0) = -143.22998702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) : 0.1371045E-03 (-0.1129142E-05)
number of electron 68.0000133 magnetization 1.9997828
augmentation part 3.1876770 magnetization 0.4309320
Broyden mixing:
rms(total) = 0.16982E-01 rms(broyden)= 0.16981E-01
rms(prec ) = 0.17542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
7.9767 7.9767 7.6497 4.5285 2.6818 2.4048 2.4048 1.5197 1.5197 1.9589
1.9589 0.6499 1.3579 1.3579 1.2111 1.2111 0.2592 1.1653 1.1653 0.8529
0.8529 0.8975 0.8975 0.1563 0.7631 0.7631 0.6936 0.6936 0.7236 0.7236
0.6613 0.6613 0.6240 0.6240 0.5940 0.5940 0.5311 0.4337 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.85638424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34877633
PAW double counting = 5594.36594961 -5589.17883606
entropy T*S EENTRO = 0.02020349
eigenvalues EBANDS = -817.08605617
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22314710 eV
energy without entropy = -143.24335059 energy(sigma->0) = -143.22988160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) : 0.5578351E-03 (-0.9623781E-04)
number of electron 68.0000133 magnetization 1.9998302
augmentation part 3.1876406 magnetization 0.4310175
Broyden mixing:
rms(total) = 0.19480E-01 rms(broyden)= 0.19442E-01
rms(prec ) = 0.20066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
7.7747 7.6339 7.6339 5.2573 5.0098 2.5095 2.5095 1.5183 1.5183 1.8450
1.8450 0.6499 1.5727 1.5727 0.2592 1.1780 1.1780 1.0581 1.0581 1.0023
1.0023 0.8487 0.8487 0.8643 0.8643 0.1563 0.7531 0.7531 0.7358 0.7358
0.6445 0.6445 0.6103 0.6103 0.6256 0.6256 0.5610 0.5610 0.4315 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.86539613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.35090872
PAW double counting = 5594.34449069 -5589.15745547
entropy T*S EENTRO = 0.02047521
eigenvalues EBANDS = -817.07881224
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22258927 eV
energy without entropy = -143.24306447 energy(sigma->0) = -143.22941434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.7790930E-03 (-0.3112694E-04)
number of electron 68.0000133 magnetization 1.9998445
augmentation part 3.1876423 magnetization 0.4310527
Broyden mixing:
rms(total) = 0.14394E-01 rms(broyden)= 0.14361E-01
rms(prec ) = 0.14825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7371
8.2449 7.3522 7.3522 7.4360 5.4047 2.6027 2.6027 1.5181 1.5181 0.6499
1.7935 1.7935 1.5808 1.5808 0.2592 1.1697 1.1697 1.0408 1.0408 1.0503
1.0503 0.9055 0.9055 0.1563 0.8562 0.8562 0.7568 0.7568 0.7488 0.7488
0.6592 0.6592 0.6480 0.6480 0.5711 0.5711 0.6191 0.6191 0.5407 0.4320
0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.87336696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34929061
PAW double counting = 5594.30987764 -5589.12274097
entropy T*S EENTRO = 0.02110758
eigenvalues EBANDS = -817.07073621
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22336836 eV
energy without entropy = -143.24447594 energy(sigma->0) = -143.23040422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.7813803E-03 (-0.2088697E-04)
number of electron 68.0000133 magnetization 1.9999578
augmentation part 3.1876375 magnetization 0.4311724
Broyden mixing:
rms(total) = 0.10338E-01 rms(broyden)= 0.10302E-01
rms(prec ) = 0.10641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7385
8.5593 8.1726 7.2321 7.2321 5.5536 2.6264 2.6264 1.5182 1.5182 0.6499
1.7524 1.7524 1.5735 1.5735 0.2592 1.1977 1.1977 1.1201 1.1201 1.0859
1.0859 0.1563 0.8606 0.8606 0.7824 0.7824 0.8491 0.8491 0.7596 0.7596
0.6712 0.6712 0.6607 0.6607 0.5964 0.5964 0.6168 0.6168 0.5384 0.5384
0.4321 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.87038880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34744419
PAW double counting = 5594.29253060 -5589.10537539
entropy T*S EENTRO = 0.02146281
eigenvalues EBANDS = -817.07302309
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22414974 eV
energy without entropy = -143.24561255 energy(sigma->0) = -143.23130401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.1219300E-03 (-0.7585970E-04)
number of electron 68.0000133 magnetization 2.0000668
augmentation part 3.1876768 magnetization 0.4312504
Broyden mixing:
rms(total) = 0.10090E-01 rms(broyden)= 0.10013E-01
rms(prec ) = 0.10377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8154
10.4002 9.3675 6.9771 6.9771 6.0102 3.0004 2.4630 1.5186 1.5186 0.6499
1.7420 1.7420 1.8076 1.8076 1.3822 1.3822 0.2592 1.1309 1.1309 1.1054
1.1054 0.8365 0.8365 0.1563 0.8515 0.8515 0.8857 0.8857 0.7573 0.7573
0.7289 0.7289 0.6554 0.6554 0.6299 0.6299 0.5785 0.5785 0.6275 0.6200
0.5479 0.4320 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.86752055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34692000
PAW double counting = 5594.28675760 -5589.09966224
entropy T*S EENTRO = 0.02098709
eigenvalues EBANDS = -817.07495351
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22427167 eV
energy without entropy = -143.24525876 energy(sigma->0) = -143.23126737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.6101227E-03 (-0.7305891E-04)
number of electron 68.0000133 magnetization 2.0000938
augmentation part 3.1877224 magnetization 0.4312506
Broyden mixing:
rms(total) = 0.50593E-02 rms(broyden)= 0.48413E-02
rms(prec ) = 0.54268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8577
11.4943 10.4952 6.8502 6.8502 6.1675 3.1463 2.3994 1.5187 1.5187 1.9411
1.9411 1.8600 1.8600 0.6499 1.3869 1.3869 0.2592 1.1265 1.1265 1.0963
1.0963 0.8905 0.8905 0.1563 0.8737 0.8737 0.9125 0.9125 0.7564 0.7564
0.7664 0.7664 0.6748 0.6748 0.6661 0.6661 0.5840 0.5840 0.6106 0.6106
0.6118 0.5456 0.4321 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.86894748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34447749
PAW double counting = 5594.28304890 -5589.09594002
entropy T*S EENTRO = 0.02110542
eigenvalues EBANDS = -817.07182605
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22488179 eV
energy without entropy = -143.24598721 energy(sigma->0) = -143.23191693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3939000E-03 (-0.2334288E-04)
number of electron 68.0000133 magnetization 2.0000808
augmentation part 3.1876896 magnetization 0.4312620
Broyden mixing:
rms(total) = 0.47968E-02 rms(broyden)= 0.47213E-02
rms(prec ) = 0.51554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
13.7667 10.1244 6.8490 6.8490 4.8115 3.3468 2.0347 2.0347 2.0706 0.5622
0.9503 0.9503 1.6130 1.6130 0.2575 1.0993 1.0993 1.2634 1.2634 1.1366
1.1366 0.1451 0.8845 0.8845 0.7899 0.7899 0.7546 0.7546 0.3861 0.6533
0.6533 0.7126 0.6625 0.6625 0.5625 0.5625 0.5121 0.5350 0.6319 0.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.86827404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34460147
PAW double counting = 5594.28177461 -5589.09469779
entropy T*S EENTRO = 0.02127465
eigenvalues EBANDS = -817.07315454
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22527569 eV
energy without entropy = -143.24655034 energy(sigma->0) = -143.23236724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.3368737E-04 (-0.2472096E-04)
number of electron 68.0000133 magnetization 2.0000653
augmentation part 3.1876513 magnetization 0.4312666
Broyden mixing:
rms(total) = 0.62906E-02 rms(broyden)= 0.62382E-02
rms(prec ) = 0.65222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9007
13.3289 10.8944 4.8841 4.8841 5.0360 3.8168 3.8168 3.3976 2.0689 0.6232
1.6146 1.6146 1.4649 1.4649 0.2592 1.2136 1.2136 0.8051 0.8051 1.1243
1.1243 0.1305 0.8078 0.8078 0.8976 0.8976 0.3285 0.3285 0.7511 0.7511
0.6597 0.6597 0.5493 0.5493 0.5148 0.6702 0.6702 0.6918 0.5616 0.6389
0.6085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.86505194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34540838
PAW double counting = 5594.26859074 -5589.08156094
entropy T*S EENTRO = 0.02133530
eigenvalues EBANDS = -817.07716350
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22524200 eV
energy without entropy = -143.24657730 energy(sigma->0) = -143.23235377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.7092245E-04 (-0.5548609E-04)
number of electron 68.0000133 magnetization 2.0000527
augmentation part 3.1876653 magnetization 0.4312563
Broyden mixing:
rms(total) = 0.53195E-02 rms(broyden)= 0.52055E-02
rms(prec ) = 0.54798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9639
16.9972 7.5742 6.5247 6.5247 5.3496 3.8676 3.8676 3.4168 2.0803 0.6519
1.6252 1.6252 1.4880 1.4880 0.2626 1.2099 1.2099 0.8079 0.8079 1.1281
1.1281 0.1278 0.3226 0.3226 0.8971 0.8971 0.7913 0.7913 0.7525 0.7525
0.4253 0.6623 0.6623 0.6926 0.6705 0.6705 0.5004 0.5580 0.5580 0.5485
0.6356 0.6085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.86106235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34497294
PAW double counting = 5594.28255139 -5589.09554054
entropy T*S EENTRO = 0.02142042
eigenvalues EBANDS = -817.08071288
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22517108 eV
energy without entropy = -143.24659150 energy(sigma->0) = -143.23231122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1841262E-03 (-0.2500173E-04)
number of electron 68.0000133 magnetization 2.0000144
augmentation part 3.1876604 magnetization 0.4312343
Broyden mixing:
rms(total) = 0.40676E-02 rms(broyden)= 0.39771E-02
rms(prec ) = 0.41918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0330
16.6817 11.7247 6.2340 6.2340 5.3909 3.8044 3.8044 3.3612 1.0306 1.0306
2.0812 0.5382 1.6100 1.6100 1.4941 1.4941 0.2568 1.2293 1.2293 1.1943
0.1441 0.7759 0.7759 1.0704 0.8877 0.8877 0.8175 0.8175 0.7526 0.7526
0.4610 0.4610 0.5240 0.5240 0.7273 0.6685 0.6685 0.6505 0.6505 0.5391
0.6382 0.5971 0.5939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.85982073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34459270
PAW double counting = 5594.27470273 -5589.08769105
entropy T*S EENTRO = 0.02165160
eigenvalues EBANDS = -817.08199040
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22535521 eV
energy without entropy = -143.24700681 energy(sigma->0) = -143.23257241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.7457644E-04 (-0.7647180E-04)
number of electron 68.0000133 magnetization 1.9999877
augmentation part 3.1876632 magnetization 0.4312050
Broyden mixing:
rms(total) = 0.33352E-02 rms(broyden)= 0.30802E-02
rms(prec ) = 0.33515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5020
31.3415 11.3868 11.3868 9.1377 5.6518 3.3327 3.2697 3.2697 1.6539 1.1934
1.9227 0.3330 1.5060 1.5060 0.2441 1.5289 1.5289 1.2390 1.2390 1.3785
0.1582 0.7740 0.7740 0.8996 0.8996 0.8802 0.8802 0.8918 0.7413 0.7413
0.3627 0.7871 0.5382 0.5382 0.6962 0.6962 0.5285 0.5285 0.6613 0.6613
0.5514 0.6258 0.6258 0.5964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.85247457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34404922
PAW double counting = 5594.27604081 -5589.08899966
entropy T*S EENTRO = 0.02165199
eigenvalues EBANDS = -817.08874837
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22528063 eV
energy without entropy = -143.24693262 energy(sigma->0) = -143.23249796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.2739572E-03 (-0.1267800E-03)
number of electron 68.0000133 magnetization 1.9999718
augmentation part 3.1876716 magnetization 0.4311916
Broyden mixing:
rms(total) = 0.56194E-02 rms(broyden)= 0.53738E-02
rms(prec ) = 0.56461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5086
23.9969 14.6000 14.6000 7.1575 4.3139 3.3889 3.3889 2.5215 2.5215 0.3850
0.3850 0.1975 1.5624 1.5624 1.3969 1.3969 1.1157 1.1157 0.9883 0.9883
1.0660 0.3150 0.3150 0.3064 0.7081 0.7081 0.7682 0.7682 0.8076 0.8076
0.8234 0.5871 0.5871 0.6706 0.5582 0.5582 0.6133 0.6133 0.5790 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.84933456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34525052
PAW double counting = 5594.28772527 -5589.10067257
entropy T*S EENTRO = 0.02143175
eigenvalues EBANDS = -817.09260704
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22500667 eV
energy without entropy = -143.24643843 energy(sigma->0) = -143.23215059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.2793246E-03 (-0.7567929E-04)
number of electron 68.0000133 magnetization 1.9999528
augmentation part 3.1876517 magnetization 0.4311918
Broyden mixing:
rms(total) = 0.21680E-02 rms(broyden)= 0.16383E-02
rms(prec ) = 0.18074E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5574
18.2900 19.1423 19.1423 6.3078 5.3529 3.1346 3.1346 2.6371 2.6371 0.4027
0.4027 0.1994 1.5862 1.5862 1.2226 1.2226 1.4004 1.4004 0.2314 0.2314
1.0492 1.0492 0.7291 0.7291 1.0075 0.9232 0.9232 0.7748 0.7748 0.7892
0.5650 0.5650 0.6423 0.6423 0.4984 0.5699 0.5699 0.6311 0.5653 0.5953
0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.84837477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34388035
PAW double counting = 5594.28591586 -5589.09885690
entropy T*S EENTRO = 0.02199086
eigenvalues EBANDS = -817.09304135
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22528600 eV
energy without entropy = -143.24727686 energy(sigma->0) = -143.23261628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.2105639E-03 (-0.1651731E-03)
number of electron 68.0000133 magnetization 1.9999535
augmentation part 3.1876409 magnetization 0.4311891
Broyden mixing:
rms(total) = 0.22934E-02 rms(broyden)= 0.12898E-02
rms(prec ) = 0.15169E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4091
20.0662 20.0662 11.1305 6.4500 5.4996 2.8354 2.8354 2.7588 2.7588 1.4442
1.4442 1.6863 1.6863 0.5298 0.5298 0.2169 1.4713 1.4713 1.0557 1.0557
0.7713 0.7713 0.3051 0.3051 0.2014 0.9036 0.9036 1.0092 0.7918 0.7918
0.7639 0.5978 0.5978 0.6755 0.6755 0.5504 0.5504 0.5947 0.5947 0.5831
0.6267 0.6267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.84210528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34371615
PAW double counting = 5594.32276623 -5589.13563735
entropy T*S EENTRO = 0.02202264
eigenvalues EBANDS = -817.09903777
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22507543 eV
energy without entropy = -143.24709807 energy(sigma->0) = -143.23241631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.1005041E-04 (-0.1395057E-03)
number of electron 68.0000133 magnetization 1.9999475
augmentation part 3.1876595 magnetization 0.4311919
Broyden mixing:
rms(total) = 0.26513E-02 rms(broyden)= 0.18997E-02
rms(prec ) = 0.21071E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7156
47.0656 9.3945 6.8576 6.8407 3.8658 4.4132 4.4132 2.8086 2.8086 1.9586
1.9586 1.4284 1.4284 0.2301 1.4917 1.4917 0.9464 0.9464 0.4186 0.4186
0.1407 1.0896 1.0896 0.4159 0.4159 0.8478 0.8478 0.9817 0.8162 0.8162
0.8127 0.6851 0.6851 0.6302 0.6302 0.6038 0.6038 0.5380 0.5380 0.5738
0.5738 0.6245 0.6245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.83916721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34431790
PAW double counting = 5594.33841607 -5589.15127097
entropy T*S EENTRO = 0.02190368
eigenvalues EBANDS = -817.10248489
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22508549 eV
energy without entropy = -143.24698916 energy(sigma->0) = -143.23238671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.2906591E-04 (-0.1313531E-03)
number of electron 68.0000133 magnetization 1.9999546
augmentation part 3.1876427 magnetization 0.4312021
Broyden mixing:
rms(total) = 0.25896E-02 rms(broyden)= 0.18467E-02
rms(prec ) = 0.19945E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7735
37.8855 20.3539 10.3551 6.2316 4.6992 4.0266 4.0266 2.8519 2.8519 1.9781
1.9781 0.4098 0.4098 1.4041 1.4041 1.4892 1.4892 0.1986 0.9704 0.9704
1.0688 1.0688 0.2320 0.2320 0.8387 0.8387 0.9817 0.8679 0.8679 0.5587
0.5587 0.6987 0.6987 0.7480 0.4987 0.4987 0.5723 0.5723 0.6021 0.6021
0.5889 0.5889 0.6390 0.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.83295992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34437336
PAW double counting = 5594.33722195 -5589.15009165
entropy T*S EENTRO = 0.02195957
eigenvalues EBANDS = -817.10881781
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22511455 eV
energy without entropy = -143.24707412 energy(sigma->0) = -143.23243441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.1576094E-04 (-0.1430266E-03)
number of electron 68.0000133 magnetization 1.9999709
augmentation part 3.1876440 magnetization 0.4312281
Broyden mixing:
rms(total) = 0.22587E-02 rms(broyden)= 0.12452E-02
rms(prec ) = 0.13393E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.3495
65.5039 19.5952 5.4903 3.4092 3.4092 3.8417 3.4861 2.9403 0.6072 1.3914
1.3914 1.5990 1.5990 1.6384 0.0915 1.2016 1.2016 1.2295 0.1345 0.9386
0.9386 0.8275 0.8275 0.4180 0.4180 0.3258 0.9831 0.3771 0.6621 0.6621
0.8112 0.7644 0.7644 0.7356 0.7356 0.6043 0.6043 0.6240 0.6052 0.5930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.82615306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34421229
PAW double counting = 5594.33271867 -5589.14553198
entropy T*S EENTRO = 0.02210229
eigenvalues EBANDS = -817.11564695
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22509879 eV
energy without entropy = -143.24720108 energy(sigma->0) = -143.23246622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1709684E-03 (-0.2000928E-03)
number of electron 68.0000133 magnetization 2.0000042
augmentation part 3.1876402 magnetization 0.4312734
Broyden mixing:
rms(total) = 0.26359E-02 rms(broyden)= 0.15066E-02
rms(prec ) = 0.15700E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.3187
63.0587 22.3240 5.3425 4.3751 4.3751 4.0323 2.6202 2.6202 0.7412 1.3010
1.3010 1.5939 1.5939 1.5964 1.5964 0.0814 1.1483 1.1483 0.1177 0.9578
0.9578 0.8005 0.8005 0.2171 0.5294 0.5294 0.9833 0.7261 0.7261 0.8749
0.4540 0.7861 0.7430 0.7430 0.6104 0.6104 0.6799 0.5588 0.6204 0.6009
0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.81949260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34451065
PAW double counting = 5594.34943831 -5589.16225046
entropy T*S EENTRO = 0.02214002
eigenvalues EBANDS = -817.12247369
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22492782 eV
energy without entropy = -143.24706784 energy(sigma->0) = -143.23230783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.4972260E-03 (-0.4915345E-04)
number of electron 68.0000133 magnetization 2.0000064
augmentation part 3.1876448 magnetization 0.4312713
Broyden mixing:
rms(total) = 0.24607E-02 rms(broyden)= 0.20883E-02
rms(prec ) = 0.21698E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.3877
66.1116 26.1906 4.9719 4.1238 4.1238 4.1084 2.3535 2.3535 0.7952 1.5228
1.5228 1.5760 1.5760 1.6568 1.6568 0.0052 0.1713 0.1713 1.1626 1.1626
0.1620 0.9695 0.9695 0.7649 0.7649 0.4868 0.4868 0.9312 0.7270 0.7270
0.8825 0.7746 0.7526 0.7526 0.5327 0.5327 0.6089 0.6089 0.6005 0.6005
0.6306 0.7002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.81705635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34450182
PAW double counting = 5594.36842598 -5589.18123079
entropy T*S EENTRO = 0.02206891
eigenvalues EBANDS = -817.12533456
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22542505 eV
energy without entropy = -143.24749395 energy(sigma->0) = -143.23278135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.2493968E-03 (-0.6335364E-05)
number of electron 68.0000133 magnetization 2.0000065
augmentation part 3.1876521 magnetization 0.4312705
Broyden mixing:
rms(total) = 0.22686E-02 rms(broyden)= 0.21956E-02
rms(prec ) = 0.22862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9790
37.6702 37.6702 7.2117 4.1422 4.1422 4.1099 2.5362 2.5362 1.3112 1.3112
0.5559 0.5559 1.8112 1.5352 1.5352 1.6014 1.1291 1.1291 0.0311 0.9718
0.9718 0.7452 0.7452 0.1328 0.1726 0.9297 0.7778 0.7778 0.4923 0.4923
0.3792 0.8835 0.7544 0.7544 0.7157 0.7157 0.5942 0.5942 0.5683 0.5683
0.6355 0.5807 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.81604663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34444031
PAW double counting = 5594.36804805 -5589.18086033
entropy T*S EENTRO = 0.02204452
eigenvalues EBANDS = -817.12650032
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22567444 eV
energy without entropy = -143.24771897 energy(sigma->0) = -143.23302262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) :-0.5451040E-04 (-0.5913503E-06)
number of electron 68.0000133 magnetization 2.0000071
augmentation part 3.1876556 magnetization 0.4312682
Broyden mixing:
rms(total) = 0.22656E-02 rms(broyden)= 0.22575E-02
rms(prec ) = 0.23585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6096
27.3730 27.3730 14.3060 4.1525 4.1525 4.0882 2.4885 2.4885 1.2967 1.2967
2.0748 0.3532 0.3532 1.6172 1.4978 1.4978 1.1075 1.1075 0.9864 0.9864
0.0732 0.2371 0.2371 0.1322 0.6854 0.6854 0.9164 0.9164 0.8319 0.8319
0.4878 0.4878 0.8336 0.6387 0.6387 0.7716 0.5866 0.5866 0.6895 0.5308
0.6124 0.6124 0.6097 0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.81587035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34446822
PAW double counting = 5594.36735619 -5589.18017062
entropy T*S EENTRO = 0.02202178
eigenvalues EBANDS = -817.12673411
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22572895 eV
energy without entropy = -143.24775073 energy(sigma->0) = -143.23306955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) : 0.4194261E-05 (-0.8571118E-06)
number of electron 68.0000133 magnetization 2.0000071
augmentation part 3.1876556 magnetization 0.4312682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2698.74371106
-Hartree energ DENC = -5184.81636553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.34440380
PAW double counting = 5594.36701325 -5589.17982522
entropy T*S EENTRO = 0.02201893
eigenvalues EBANDS = -817.12616994
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22572476 eV
energy without entropy = -143.24774369 energy(sigma->0) = -143.23306440
--------------------------------------------------------------------------------------------------------
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 -93.4546 2 -79.9937 3 -79.9322 4 -79.8580 5 -81.9349
6 -40.0166 7 -41.4496 8 -41.5266 9 -41.4102 10 -41.2321
11 -41.2641 12 -41.3933 13 -41.4294 14 -41.3399 15 -41.1518
16 -41.1681 17 -41.3100 18 -41.2713 19 -40.8481 20 -40.6153
21 -41.1922 22 -59.4226 23 -57.9616 24 -59.3437 25 -57.8791
26 -59.2239 27 -57.8436
E-fermi : -5.8152 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 -25.1131 1.00000
2 -24.5121 1.00000
3 -24.4264 1.00000
4 -24.2653 1.00000
5 -18.2342 1.00000
6 -18.0374 1.00000
7 -17.6265 1.00000
8 -14.9713 1.00000
9 -14.6640 1.00000
10 -14.3684 1.00000
11 -12.9145 1.00000
12 -11.7534 1.00000
13 -11.4977 1.00000
14 -11.0417 1.00000
15 -11.0294 1.00000
16 -10.7121 1.00000
17 -10.0231 1.00000
18 -10.0150 1.00000
19 -9.8559 1.00000
20 -9.6455 1.00000
21 -9.2684 1.00000
22 -9.1486 1.00000
23 -8.8275 1.00000
24 -8.6418 1.00000
25 -8.5598 1.00000
26 -8.4928 1.00000
27 -8.2689 1.00000
28 -8.1298 1.00000
29 -7.8839 1.00000
30 -7.0435 1.00000
31 -6.8861 1.00000
32 -6.6543 1.00000
33 -6.3083 1.00133
34 -6.1842 1.01266
35 -5.9719 0.98642
36 -0.3575 0.00000
37 0.1410 0.00000
38 0.2945 0.00000
39 0.3642 0.00000
40 0.5085 0.00000
41 0.5405 0.00000
42 0.8041 0.00000
43 0.9781 0.00000
44 1.1150 0.00000
45 1.1824 0.00000
46 1.2129 0.00000
47 1.3405 0.00000
48 1.4369 0.00000
49 1.4729 0.00000
50 1.5377 0.00000
51 1.5864 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1131 1.00000
2 -24.5121 1.00000
3 -24.4264 1.00000
4 -24.2653 1.00000
5 -18.2342 1.00000
6 -18.0374 1.00000
7 -17.6265 1.00000
8 -14.9713 1.00000
9 -14.6641 1.00000
10 -14.3683 1.00000
11 -12.9146 1.00000
12 -11.7534 1.00000
13 -11.4977 1.00000
14 -11.0417 1.00000
15 -11.0294 1.00000
16 -10.7121 1.00000
17 -10.0233 1.00000
18 -10.0151 1.00000
19 -9.8561 1.00000
20 -9.6456 1.00000
21 -9.2684 1.00000
22 -9.1487 1.00000
23 -8.8276 1.00000
24 -8.6417 1.00000
25 -8.5599 1.00000
26 -8.4927 1.00000
27 -8.2689 1.00000
28 -8.1299 1.00000
29 -7.8839 1.00000
30 -7.0435 1.00000
31 -6.8861 1.00000
32 -6.6544 1.00000
33 -6.3083 1.00133
34 -6.1843 1.01265
35 -5.9719 0.98645
36 -0.2595 0.00000
37 -0.0134 0.00000
38 0.2779 0.00000
39 0.4018 0.00000
40 0.5077 0.00000
41 0.6122 0.00000
42 0.7759 0.00000
43 0.8447 0.00000
44 0.9490 0.00000
45 1.0491 0.00000
46 1.2499 0.00000
47 1.3739 0.00000
48 1.4015 0.00000
49 1.4942 0.00000
50 1.7002 0.00000
51 1.7138 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1132 1.00000
2 -24.5120 1.00000
3 -24.4264 1.00000
4 -24.2654 1.00000
5 -18.2338 1.00000
6 -18.0379 1.00000
7 -17.6264 1.00000
8 -14.9702 1.00000
9 -14.6653 1.00000
10 -14.3682 1.00000
11 -12.9145 1.00000
12 -11.7535 1.00000
13 -11.4978 1.00000
14 -11.0423 1.00000
15 -11.0283 1.00000
16 -10.7125 1.00000
17 -10.0231 1.00000
18 -10.0143 1.00000
19 -9.8559 1.00000
20 -9.6497 1.00000
21 -9.2659 1.00000
22 -9.1453 1.00000
23 -8.8303 1.00000
24 -8.6418 1.00000
25 -8.5584 1.00000
26 -8.4931 1.00000
27 -8.2678 1.00000
28 -8.1316 1.00000
29 -7.8842 1.00000
30 -7.0437 1.00000
31 -6.8861 1.00000
32 -6.6549 1.00000
33 -6.3086 1.00132
34 -6.1843 1.01265
35 -5.9714 0.98576
36 -0.2446 0.00000
37 -0.0695 0.00000
38 0.2105 0.00000
39 0.4250 0.00000
40 0.5418 0.00000
41 0.6913 0.00000
42 0.7363 0.00000
43 0.9310 0.00000
44 1.0261 0.00000
45 1.1081 0.00000
46 1.1633 0.00000
47 1.3736 0.00000
48 1.4028 0.00000
49 1.5174 0.00000
50 1.6002 0.00000
51 1.7104 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1132 1.00000
2 -24.5120 1.00000
3 -24.4264 1.00000
4 -24.2653 1.00000
5 -18.2338 1.00000
6 -18.0379 1.00000
7 -17.6265 1.00000
8 -14.9702 1.00000
9 -14.6652 1.00000
10 -14.3682 1.00000
11 -12.9145 1.00000
12 -11.7534 1.00000
13 -11.4977 1.00000
14 -11.0423 1.00000
15 -11.0283 1.00000
16 -10.7125 1.00000
17 -10.0233 1.00000
18 -10.0143 1.00000
19 -9.8559 1.00000
20 -9.6496 1.00000
21 -9.2658 1.00000
22 -9.1452 1.00000
23 -8.8302 1.00000
24 -8.6417 1.00000
25 -8.5584 1.00000
26 -8.4930 1.00000
27 -8.2677 1.00000
28 -8.1316 1.00000
29 -7.8836 1.00000
30 -7.0435 1.00000
31 -6.8862 1.00000
32 -6.6548 1.00000
33 -6.3085 1.00133
34 -6.1843 1.01265
35 -5.9712 0.98545
36 -0.1506 0.00000
37 -0.0590 0.00000
38 0.1713 0.00000
39 0.3658 0.00000
40 0.4224 0.00000
41 0.6603 0.00000
42 0.7742 0.00000
43 0.8472 0.00000
44 1.0299 0.00000
45 1.1184 0.00000
46 1.1568 0.00000
47 1.1938 0.00000
48 1.3107 0.00000
49 1.4460 0.00000
50 1.6587 0.00000
51 1.7005 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1041 1.00000
2 -24.5019 1.00000
3 -24.4177 1.00000
4 -20.6831 1.00000
5 -18.2326 1.00000
6 -18.0354 1.00000
7 -17.6251 1.00000
8 -14.9698 1.00000
9 -14.6621 1.00000
10 -14.3662 1.00000
11 -12.9117 1.00000
12 -11.7506 1.00000
13 -11.4940 1.00000
14 -11.0359 1.00000
15 -11.0253 1.00000
16 -10.7082 1.00000
17 -10.0133 1.00000
18 -9.6429 1.00000
19 -9.2665 1.00000
20 -9.1478 1.00000
21 -8.8263 1.00000
22 -8.6394 1.00000
23 -8.5562 1.00000
24 -8.4908 1.00000
25 -8.2655 1.00000
26 -8.1274 1.00000
27 -7.0352 1.00000
28 -6.8816 1.00000
29 -6.6584 1.00000
30 -6.6472 1.00000
31 -6.2970 1.00172
32 -6.1748 1.01450
33 -5.9515 0.95322
34 -5.6828 0.05418
35 -5.4954 -0.02311
36 -0.3351 0.00000
37 0.1585 0.00000
38 0.3390 0.00000
39 0.3814 0.00000
40 0.5280 0.00000
41 0.5593 0.00000
42 0.8255 0.00000
43 1.0494 0.00000
44 1.1316 0.00000
45 1.1927 0.00000
46 1.2655 0.00000
47 1.3521 0.00000
48 1.4563 0.00000
49 1.4943 0.00000
50 1.5571 0.00000
51 1.6372 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1041 1.00000
2 -24.5019 1.00000
3 -24.4177 1.00000
4 -20.6832 1.00000
5 -18.2326 1.00000
6 -18.0354 1.00000
7 -17.6251 1.00000
8 -14.9698 1.00000
9 -14.6621 1.00000
10 -14.3662 1.00000
11 -12.9118 1.00000
12 -11.7506 1.00000
13 -11.4940 1.00000
14 -11.0359 1.00000
15 -11.0253 1.00000
16 -10.7083 1.00000
17 -10.0134 1.00000
18 -9.6430 1.00000
19 -9.2665 1.00000
20 -9.1478 1.00000
21 -8.8264 1.00000
22 -8.6393 1.00000
23 -8.5563 1.00000
24 -8.4907 1.00000
25 -8.2655 1.00000
26 -8.1274 1.00000
27 -7.0352 1.00000
28 -6.8816 1.00000
29 -6.6582 1.00000
30 -6.6476 1.00000
31 -6.2970 1.00172
32 -6.1749 1.01449
33 -5.9515 0.95326
34 -5.6830 0.05445
35 -5.4955 -0.02313
36 -0.2356 0.00000
37 -0.0115 0.00000
38 0.3033 0.00000
39 0.4516 0.00000
40 0.5267 0.00000
41 0.7006 0.00000
42 0.7926 0.00000
43 0.8751 0.00000
44 0.9563 0.00000
45 1.0561 0.00000
46 1.2620 0.00000
47 1.3933 0.00000
48 1.4300 0.00000
49 1.5041 0.00000
50 1.7362 0.00000
51 1.7447 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1042 1.00000
2 -24.5018 1.00000
3 -24.4177 1.00000
4 -20.6832 1.00000
5 -18.2323 1.00000
6 -18.0359 1.00000
7 -17.6251 1.00000
8 -14.9687 1.00000
9 -14.6633 1.00000
10 -14.3661 1.00000
11 -12.9117 1.00000
12 -11.7507 1.00000
13 -11.4941 1.00000
14 -11.0367 1.00000
15 -11.0241 1.00000
16 -10.7087 1.00000
17 -10.0126 1.00000
18 -9.6471 1.00000
19 -9.2640 1.00000
20 -9.1445 1.00000
21 -8.8290 1.00000
22 -8.6395 1.00000
23 -8.5547 1.00000
24 -8.4912 1.00000
25 -8.2644 1.00000
26 -8.1291 1.00000
27 -7.0355 1.00000
28 -6.8816 1.00000
29 -6.6586 1.00000
30 -6.6478 1.00000
31 -6.2974 1.00171
32 -6.1749 1.01449
33 -5.9510 0.95233
34 -5.6828 0.05417
35 -5.4954 -0.02312
36 -0.2241 0.00000
37 -0.0501 0.00000
38 0.2297 0.00000
39 0.4762 0.00000
40 0.5727 0.00000
41 0.7002 0.00000
42 0.7571 0.00000
43 0.9572 0.00000
44 1.0602 0.00000
45 1.1591 0.00000
46 1.2081 0.00000
47 1.3963 0.00000
48 1.4472 0.00000
49 1.5514 0.00000
50 1.6120 0.00000
51 1.7253 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1041 1.00000
2 -24.5018 1.00000
3 -24.4177 1.00000
4 -20.6832 1.00000
5 -18.2322 1.00000
6 -18.0359 1.00000
7 -17.6251 1.00000
8 -14.9687 1.00000
9 -14.6633 1.00000
10 -14.3661 1.00000
11 -12.9117 1.00000
12 -11.7506 1.00000
13 -11.4940 1.00000
14 -11.0366 1.00000
15 -11.0241 1.00000
16 -10.7087 1.00000
17 -10.0126 1.00000
18 -9.6470 1.00000
19 -9.2639 1.00000
20 -9.1444 1.00000
21 -8.8290 1.00000
22 -8.6393 1.00000
23 -8.5547 1.00000
24 -8.4911 1.00000
25 -8.2643 1.00000
26 -8.1291 1.00000
27 -7.0353 1.00000
28 -6.8817 1.00000
29 -6.6582 1.00000
30 -6.6479 1.00000
31 -6.2972 1.00171
32 -6.1749 1.01449
33 -5.9507 0.95190
34 -5.6828 0.05414
35 -5.4955 -0.02314
36 -0.1288 0.00000
37 -0.0501 0.00000
38 0.1810 0.00000
39 0.4037 0.00000
40 0.4672 0.00000
41 0.7170 0.00000
42 0.8087 0.00000
43 0.8898 0.00000
44 1.0668 0.00000
45 1.1469 0.00000
46 1.1734 0.00000
47 1.2455 0.00000
48 1.3139 0.00000
49 1.4533 0.00000
50 1.6841 0.00000
51 1.7224 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
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
19.601 27.354 0.005 0.001 0.010 0.009 0.003 0.019
27.354 38.178 0.007 0.002 0.014 0.013 0.004 0.027
0.005 0.007 4.349 -0.000 -0.002 8.113 -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 4.348 -0.003 0.001 8.110
0.009 0.013 8.113 -0.000 -0.003 15.145 -0.001 -0.006
0.003 0.004 -0.000 8.115 0.001 -0.001 15.149 0.002
0.019 0.027 -0.003 0.001 8.110 -0.006 0.002 15.140
pseudopotential strength for first ion, spin component: 2
19.601 27.354 0.005 0.001 0.010 0.009 0.003 0.019
27.354 38.178 0.007 0.002 0.014 0.013 0.004 0.027
0.005 0.007 4.349 -0.000 -0.002 8.113 -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 4.348 -0.003 0.001 8.110
0.009 0.013 8.113 -0.000 -0.003 15.145 -0.001 -0.006
0.003 0.004 -0.000 8.115 0.001 -0.001 15.149 0.002
0.019 0.027 -0.003 0.001 8.110 -0.006 0.002 15.140
total augmentation occupancy for first ion, spin component: 1
11.350 -5.801 0.681 0.082 1.692 -0.293 -0.030 -0.718
-5.801 3.142 -0.506 -0.067 -1.238 0.201 0.022 0.487
0.681 -0.506 5.204 0.025 -0.650 -1.635 0.002 0.300
0.082 -0.067 0.025 5.851 0.178 0.002 -1.930 -0.082
1.692 -1.238 -0.650 0.178 4.887 0.299 -0.081 -1.441
-0.293 0.201 -1.635 0.002 0.299 0.538 -0.002 -0.128
-0.030 0.022 0.002 -1.930 -0.081 -0.002 0.661 0.033
-0.718 0.487 0.300 -0.082 -1.441 -0.128 0.033 0.444
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
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 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 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 -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 91.10175 1013.78313 1593.85626 -857.38323 242.76219 -17.49898
Hartree 1001.25773 1859.81586 2323.66450 -650.16070 168.91227 -29.32222
E(xc) -272.17247 -271.94625 -271.85769 -0.44731 0.21344 0.09820
Local -1807.58379 -3608.25847 -4623.96214 1486.07433 -405.26052 46.80677
n-local -126.39797 -134.08158 -126.71201 -3.83123 1.45232 0.15511
augment 19.57943 23.39796 19.30170 1.67980 -0.25078 0.03817
Kinetic 1079.63519 1103.15866 1071.11677 23.06085 -7.92690 -0.42730
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7006350 -5.2511912 -5.7131204 -1.0074857 -0.0979861 -0.1502376
in kB -4.5304703 -4.1732835 -4.5403928 -0.8006799 -0.0778726 -0.1193985
external PRESSURE = -4.4147155 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
-----------------------------------------------------------------------------------------------
0.112E+03 0.793E+02 -.284E+02 -.114E+03 -.806E+02 0.278E+02 0.254E+01 0.140E+01 0.583E+00 0.978E-03 0.149E-02 0.101E-02
-.847E+02 -.531E+02 0.818E+02 0.115E+03 0.639E+02 -.850E+02 -.301E+02 -.108E+02 0.322E+01 -.149E-02 -.178E-02 0.283E-02
-.913E+02 0.282E+02 -.157E+03 0.120E+03 -.358E+02 0.175E+03 -.284E+02 0.766E+01 -.183E+02 -.154E-02 -.132E-02 -.169E-02
-.536E+02 0.116E+03 -.178E+03 0.664E+02 -.117E+03 0.209E+03 -.130E+02 0.977E+00 -.316E+02 -.367E-02 0.144E-02 0.498E-03
-.825E+02 -.486E+02 0.115E+02 0.824E+02 0.487E+02 -.115E+02 0.454E-01 -.269E-01 -.168E-01 -.106E-02 -.877E-03 0.212E-03
0.594E+02 0.384E+02 -.747E+01 -.622E+02 -.398E+02 0.755E+01 0.273E+01 0.142E+01 -.908E-01 0.657E-03 0.422E-03 0.739E-04
0.251E+02 0.559E+02 0.598E+02 -.254E+02 -.603E+02 -.633E+02 0.283E+00 0.437E+01 0.344E+01 0.248E-03 0.202E-03 0.556E-03
0.852E+02 -.353E+01 -.946E+01 -.902E+02 0.387E+01 0.120E+02 0.495E+01 -.349E+00 -.250E+01 0.699E-03 -.135E-03 0.179E-03
0.490E+02 -.241E+02 0.533E+02 -.528E+02 0.250E+02 -.571E+02 0.386E+01 -.880E+00 0.376E+01 0.113E-03 -.226E-03 0.210E-03
-.509E+02 -.156E+02 0.493E+02 0.558E+02 0.152E+02 -.518E+02 -.486E+01 0.353E+00 0.258E+01 -.290E-03 -.294E-03 0.238E-03
0.483E+01 -.714E+02 -.144E+02 -.461E+01 0.758E+02 0.177E+02 -.220E+00 -.439E+01 -.330E+01 -.847E-04 -.425E-03 0.199E-03
0.146E+02 -.704E+02 0.324E+02 -.143E+02 0.744E+02 -.362E+02 -.278E+00 -.401E+01 0.383E+01 0.176E-03 -.897E-03 0.169E-03
0.852E+02 0.949E+01 -.113E+02 -.903E+02 -.114E+02 0.113E+02 0.516E+01 0.195E+01 0.845E-02 0.911E-03 -.167E-03 -.187E-03
0.415E+02 -.564E+02 -.305E+02 -.450E+02 0.605E+02 0.319E+02 0.341E+01 -.404E+01 -.136E+01 0.122E-03 -.357E-03 -.289E-03
-.576E+02 -.398E+02 -.235E+02 0.628E+02 0.418E+02 0.236E+02 -.516E+01 -.198E+01 -.724E-01 -.330E-03 -.437E-03 -.311E-03
0.797E+01 0.300E+02 -.629E+02 -.828E+01 -.340E+02 0.667E+02 0.313E+00 0.391E+01 -.386E+01 0.458E-04 -.154E-03 -.545E-03
0.236E+02 0.807E+02 0.109E+02 -.256E+02 -.856E+02 -.108E+02 0.246E+01 0.496E+01 -.570E-02 -.186E-03 0.598E-03 0.230E-03
-.684E+00 0.368E+01 0.768E+02 -.580E+00 -.126E+01 -.818E+02 0.105E+01 -.237E+01 0.500E+01 -.462E-03 0.182E-03 0.530E-03
-.440E+02 0.450E+02 0.422E+02 0.457E+02 -.472E+02 -.448E+02 -.180E+01 0.316E+01 0.327E+01 -.400E-03 0.510E-04 0.851E-04
-.411E+02 0.363E+02 -.522E+02 0.420E+02 -.376E+02 0.554E+02 -.101E+01 0.202E+01 -.431E+01 -.508E-03 0.730E-04 0.395E-04
-.554E+02 -.412E+02 0.702E+01 0.577E+02 0.466E+02 -.743E+01 -.229E+01 -.524E+01 0.277E+00 -.680E-03 -.393E-03 0.106E-03
0.152E+03 0.195E+02 0.120E+03 -.157E+03 -.185E+02 -.124E+03 0.471E+01 -.981E+00 0.458E+01 0.168E-02 -.114E-02 0.232E-02
0.258E+02 -.123E+03 0.118E+03 -.253E+02 0.124E+03 -.118E+03 -.498E+00 -.212E+00 -.144E+00 -.142E-03 -.165E-02 0.141E-02
0.132E+03 -.113E+03 -.373E+02 -.137E+03 0.118E+03 0.390E+02 0.405E+01 -.492E+01 -.165E+01 0.246E-02 -.334E-02 -.177E-02
0.102E+02 -.914E+02 -.140E+03 -.967E+01 0.911E+02 0.140E+03 -.530E+00 0.264E+00 -.246E+00 0.674E-05 -.191E-02 -.224E-02
-.382E+02 0.156E+03 0.106E+03 0.417E+02 -.160E+03 -.111E+03 -.259E+01 0.435E+01 0.479E+01 -.257E-02 0.161E-02 0.175E-02
-.173E+03 0.594E+02 0.154E+02 0.173E+03 -.598E+02 -.148E+02 -.630E+00 -.218E+01 -.642E-01 -.268E-02 -.153E-03 0.440E-03
-----------------------------------------------------------------------------------------------
0.558E+02 0.559E+01 0.322E+02 0.284E-13 -.142E-13 0.181E-12 -.558E+02 -.558E+01 -.322E+02 -.799E-02 -.959E-02 0.606E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.32345 5.70899 6.07547 -0.126451 0.016400 0.007684
5.43861 6.53442 4.65020 0.016597 0.020261 0.029600
5.48804 6.68292 7.39105 0.024468 -0.007885 -0.031648
6.57883 4.67526 6.21416 -0.137414 0.009493 0.036657
10.38780 8.31148 4.99825 -0.001456 -0.012055 0.001869
3.98986 5.03421 6.10748 -0.002725 0.021917 -0.002670
4.34103 5.88462 3.01314 0.005501 -0.007971 0.001591
3.41456 6.82568 4.20472 -0.005456 -0.008935 0.000618
3.89419 8.18400 2.15581 -0.000142 0.000837 0.000566
5.64632 7.94010 2.39164 -0.006276 0.003374 0.001009
4.71467 8.89344 3.57380 -0.005824 -0.001278 0.000635
4.61460 8.51878 6.95832 -0.006476 0.001754 0.001348
3.52632 7.32326 7.71627 0.005870 0.002334 -0.007985
4.20588 9.09254 9.35290 -0.002730 0.003296 0.001780
5.92410 8.68074 9.09891 0.000569 0.001689 0.002893
4.82895 7.49759 9.85938 0.001508 0.000231 -0.002893
6.65333 2.89659 5.15346 0.451801 0.015862 0.101182
6.90711 4.36183 4.17214 -0.210993 0.050983 -0.071227
9.10179 3.18818 4.53077 -0.159385 0.979295 0.658560
8.92455 3.43835 6.32400 -0.118463 0.707107 -1.073602
9.11156 4.91170 5.24306 -0.001172 0.141109 -0.135833
4.39247 6.75271 3.69489 -0.009390 0.018090 -0.010866
4.67933 8.01810 2.90913 0.000418 -0.000842 -0.000016
4.55953 7.72146 7.72254 -0.019185 0.012471 0.017079
4.90052 8.28037 9.09067 -0.001900 0.001348 0.000780
7.13058 3.89698 5.14595 0.980447 0.625611 -0.015531
8.68226 3.91222 5.30809 -0.671743 -2.594496 0.488418
-----------------------------------------------------------------------------------
total drift: 0.003206 0.006485 0.010240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -143.2257247607 eV
energy without entropy= -143.2477436888 energy(sigma->0) = -143.23306440
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.398 2.031
2 1.240 2.933 0.012 4.185
3 1.244 2.929 0.012 4.184
4 1.241 2.939 0.012 4.192
5 1.333 2.485 0.000 3.818
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 0.165 0.002 0.000 0.167
22 0.665 1.430 0.045 2.139
23 0.674 1.509 0.025 2.208
24 0.664 1.431 0.045 2.141
25 0.674 1.509 0.025 2.208
26 0.664 1.416 0.043 2.122
27 0.668 1.459 0.023 2.150
--------------------------------------------------
tot 12.35 21.04 0.64 34.03
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 0.000 0.005 -0.000 0.005
3 0.000 0.008 -0.000 0.008
4 0.000 0.005 -0.000 0.005
5 0.022 1.277 0.000 1.300
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 1.29 0.00 1.32
total amount of memory used by VASP MPI-rank0 222759. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2269. 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): 431.539
User time (sec): 325.370
System time (sec): 106.169
Elapsed time (sec): 437.364
Maximum memory used (kb): 788572.
Average memory used (kb): N/A
Minor page faults: 396901
Major page faults: 0
Voluntary context switches: 50069