vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 11:43:30
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
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
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.968 0.391 0.997- 34 1.71 24 2.13
2 0.286 0.788 0.948- 17 2.20 7 2.29 6 2.48 26 2.55 18 2.66
3 0.858 0.944 0.120- 10 1.50 21 2.18 31 2.45 23 2.62
4 0.836 0.769 0.509- 5 2.61
5 0.076 0.732 0.353- 26 2.31 16 2.39 7 2.55 4 2.61
6 0.521 0.708 0.884- 17 1.24 18 1.53 2 2.48
7 0.149 0.770 0.133- 26 0.26 16 0.73 2 2.29 8 2.43 5 2.55
8 0.947 0.675 0.122- 26 2.38 7 2.43
9 0.789 0.210 0.070- 22 2.00 24 2.04
10 0.884 0.868 0.137- 3 1.50 31 2.11 21 2.39 16 2.47
11 0.583 0.652 0.620- 18 2.37
12 0.537 0.101 0.214- 22 2.39
13 0.329 0.243 0.721- 14 0.76
14 0.239 0.259 0.722- 13 0.76
15 0.784 0.427 0.577-
16 0.147 0.799 0.175- 26 0.63 7 0.73 5 2.39 10 2.47
17 0.368 0.687 0.882- 6 1.24 18 1.64 2 2.20
18 0.441 0.726 0.759- 6 1.53 17 1.64 11 2.37 2 2.66
19 0.130 0.544 0.580- 32 1.03 27 1.50 25 1.75 20 2.38
20 0.929 0.599 0.446- 32 1.50 33 1.94 19 2.38
21 0.600 0.912 0.182- 31 1.97 3 2.18 10 2.39
22 0.533 0.191 0.067- 9 2.00 12 2.39
23 0.133 0.935 0.978- 3 2.62
24 0.838 0.296 0.972- 9 2.04 1 2.13
25 0.151 0.627 0.634- 27 0.47 19 1.75 32 1.79
26 0.136 0.769 0.155- 7 0.26 16 0.63 5 2.31 8 2.38 2 2.55
27 0.196 0.611 0.623- 25 0.47 19 1.50 32 1.80
28 0.135 0.101 0.323- 30 2.33
29 0.742 0.492 0.177-
30 0.956 0.188 0.397- 28 2.33
31 0.771 0.886 0.311- 21 1.97 10 2.11 3 2.45
32 0.013 0.567 0.558- 19 1.03 20 1.50 25 1.79 27 1.80
33 0.999 0.555 0.293- 20 1.94
34 0.846 0.409 0.870- 1 1.71
35 0.990 0.330 0.164-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.968082800 0.390870430 0.997159880
0.285835030 0.787570050 0.948327160
0.858430050 0.943567570 0.120106810
0.835583020 0.769440300 0.508990100
0.076357980 0.732322680 0.353127360
0.521163020 0.708167870 0.884439850
0.149345090 0.769556260 0.133264110
0.946694940 0.674530570 0.122448010
0.789315400 0.210007390 0.070139690
0.884233030 0.868283470 0.136524190
0.583115910 0.651620940 0.619727660
0.536823140 0.100836230 0.214406610
0.329395330 0.243245280 0.721122510
0.238517700 0.258680730 0.721770580
0.784278750 0.426616870 0.577377900
0.146991950 0.798747370 0.174848860
0.368329210 0.687021530 0.882334210
0.441482420 0.726036370 0.759451580
0.130492210 0.543881370 0.580054120
0.929336390 0.598624280 0.446078290
0.600167430 0.911937920 0.182416340
0.533155960 0.191037470 0.066599540
0.133051070 0.934848390 0.977551550
0.838058520 0.296212450 0.971916910
0.151148430 0.627135500 0.633901870
0.136080670 0.768881160 0.155354620
0.195852120 0.611483680 0.623432580
0.135059070 0.100991820 0.322559730
0.742123490 0.492454430 0.176891070
0.955652730 0.187620430 0.397362540
0.770704280 0.886155550 0.310640070
0.013416100 0.566987200 0.557555800
0.998981500 0.555496650 0.292693480
0.845624520 0.408503200 0.869731410
0.990084500 0.330183840 0.163546060
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.134E-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
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.96808280 0.39087043 0.99715988
0.28583503 0.78757005 0.94832716
0.85843005 0.94356757 0.12010681
0.83558302 0.76944030 0.50899010
0.07635798 0.73232268 0.35312736
0.52116302 0.70816787 0.88443985
0.14934509 0.76955626 0.13326411
0.94669494 0.67453057 0.12244801
0.78931540 0.21000739 0.07013969
0.88423303 0.86828347 0.13652419
0.58311591 0.65162094 0.61972766
0.53682314 0.10083623 0.21440661
0.32939533 0.24324528 0.72112251
0.23851770 0.25868073 0.72177058
0.78427875 0.42661687 0.57737790
0.14699195 0.79874737 0.17484886
0.36832921 0.68702153 0.88233421
0.44148242 0.72603637 0.75945158
0.13049221 0.54388137 0.58005412
0.92933639 0.59862428 0.44607829
0.60016743 0.91193792 0.18241634
0.53315596 0.19103747 0.06659954
0.13305107 0.93484839 0.97755155
0.83805852 0.29621245 0.97191691
0.15114843 0.62713550 0.63390187
0.13608067 0.76888116 0.15535462
0.19585212 0.61148368 0.62343258
0.13505907 0.10099182 0.32255973
0.74212349 0.49245443 0.17689107
0.95565273 0.18762043 0.39736254
0.77070428 0.88615555 0.31064007
0.01341610 0.56698720 0.55755580
0.99898150 0.55549665 0.29269348
0.84562452 0.40850320 0.86973141
0.99008450 0.33018384 0.16354606
position of ions in cartesian coordinates (Angst):
7.41851530 7.68572435 10.80648088
2.19038242 15.48606865 10.27726800
6.57823532 18.55346349 1.30162873
6.40315624 15.12958156 5.51605805
0.58513884 14.39973409 3.82693301
3.99372434 13.92477564 9.58490461
1.14444636 15.13186170 1.44421781
7.25461799 13.26336205 1.32700092
6.04860284 4.12939631 0.76012206
6.77596613 17.07314470 1.47954814
4.46847553 12.81288771 6.71614978
4.11372940 1.98275287 2.32358018
2.52418935 4.78295627 7.81499213
1.82778499 5.08646506 7.82201544
6.01000649 8.38861018 6.25719442
1.12641401 15.70584941 1.89488256
2.82254357 13.50897305 9.56208524
3.38312393 14.27612575 8.23037423
0.99997485 10.69439377 6.28619731
7.12159769 11.77080908 4.83426641
4.59914303 17.93152651 1.97689330
4.08562744 3.75638888 0.72175653
1.01958365 18.38201738 10.59398031
6.42212624 5.82445503 10.53291625
1.15826553 12.33142805 6.86975938
1.04279978 15.11858714 1.68361841
1.50083438 12.02366475 6.75630096
1.03497116 1.98581226 3.49566366
5.68696652 9.68318070 1.91701452
7.32326244 3.68919928 4.30632116
5.90598397 17.42456520 3.36648721
0.10280892 11.14872601 6.04237717
7.65529513 10.92278618 3.17199534
6.48010526 8.03243927 9.42550542
7.58711653 6.49243786 1.77239117
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3160. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 1048 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2452179E+04 (-0.3677735E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3494.29539297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.29182788
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00476354
eigenvalues EBANDS = -65.31264270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2452.17853754 eV
energy without entropy = 2452.17377400 energy(sigma->0) = 2452.17694969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.8548855E+03 (-0.8244084E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3494.29539297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.29182788
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01523750
eigenvalues EBANDS = -920.20863159
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1597.29302260 eV
energy without entropy = 1597.27778510 energy(sigma->0) = 1597.28794344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2924981E+03 (-0.2837820E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3494.29539297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.29182788
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00831584
eigenvalues EBANDS = -1212.69979443
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1304.79493811 eV
energy without entropy = 1304.78662227 energy(sigma->0) = 1304.79216616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1066480E+03 (-0.1023118E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3494.29539297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.29182788
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01157022
eigenvalues EBANDS = -1319.35105161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1198.14693531 eV
energy without entropy = 1198.13536509 energy(sigma->0) = 1198.14307857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.4851579E+02 (-0.4591017E+02)
number of electron 135.9999985 magnetization 0.0336039
augmentation part -9.1225620 magnetization 0.4560715
Broyden mixing:
rms(total) = 0.31235E+03 rms(broyden)= 0.31235E+03
rms(prec ) = 0.31237E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3494.29539297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.29182788
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01095533
eigenvalues EBANDS = -1367.86622242
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1149.63114960 eV
energy without entropy = 1149.62019427 energy(sigma->0) = 1149.62749782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1751899E+03 (-0.4279551E+02)
number of electron 135.9999979 magnetization 0.1049575
augmentation part -8.0119413 magnetization -0.3041557
Broyden mixing:
rms(total) = 0.78100E+02 rms(broyden)= 0.78100E+02
rms(prec ) = 0.78126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
1.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3850.89777504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.85146517
PAW double counting = 10909322.89253465-10908770.16839140
entropy T*S EENTRO = -0.02851829
eigenvalues EBANDS = -837.03033178
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1324.82108791 eV
energy without entropy = 1324.84960620 energy(sigma->0) = 1324.83059401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1391169E+02 (-0.3371774E+02)
number of electron 135.9999975 magnetization 0.1159193
augmentation part -7.6771389 magnetization -0.1510334
Broyden mixing:
rms(total) = 0.49009E+02 rms(broyden)= 0.49009E+02
rms(prec ) = 0.49076E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8948
1.0678 0.7218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3882.00691294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.38453588
PAW double counting = 18518029.77307406-18517480.41606861
entropy T*S EENTRO = -0.01429321
eigenvalues EBANDS = -822.94690201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1310.90939635 eV
energy without entropy = 1310.92368956 energy(sigma->0) = 1310.91416075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.7680944E+01 (-0.1513047E+02)
number of electron 135.9999974 magnetization 0.1721662
augmentation part -7.7015922 magnetization -0.4143412
Broyden mixing:
rms(total) = 0.15897E+02 rms(broyden)= 0.15897E+02
rms(prec ) = 0.15947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
1.0530 1.0530 0.5734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3927.34431101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.06278720
PAW double counting = 15839656.23599101-15839106.85615284
entropy T*S EENTRO = -0.01944295
eigenvalues EBANDS = -770.26799191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1318.59034005 eV
energy without entropy = 1318.60978300 energy(sigma->0) = 1318.59682103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.6720321E+00 (-0.6537322E+01)
number of electron 135.9999975 magnetization 0.1945166
augmentation part -7.8032686 magnetization -0.0443776
Broyden mixing:
rms(total) = 0.12153E+02 rms(broyden)= 0.12153E+02
rms(prec ) = 0.12172E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
1.4496 1.4496 0.6127 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3917.18195592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.64182520
PAW double counting = 15481177.69206477-15480628.65961641
entropy T*S EENTRO = -0.01021774
eigenvalues EBANDS = -780.84111230
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1319.26237214 eV
energy without entropy = 1319.27258988 energy(sigma->0) = 1319.26577805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.6456445E+01 (-0.3959010E+01)
number of electron 135.9999985 magnetization 0.1875939
augmentation part -8.0691085 magnetization -0.0265879
Broyden mixing:
rms(total) = 0.10814E+02 rms(broyden)= 0.10814E+02
rms(prec ) = 0.10952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0639
1.6313 1.6313 0.9395 0.6544 0.4627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3960.06162277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.49346636
PAW double counting = 14149722.22192051-14149173.65223652
entropy T*S EENTRO = 0.04179121
eigenvalues EBANDS = -746.15549368
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1312.80592732 eV
energy without entropy = 1312.76413611 energy(sigma->0) = 1312.79199691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.2208240E+01 (-0.5191695E+01)
number of electron 135.9999975 magnetization 0.1989797
augmentation part -7.8384673 magnetization -0.1224755
Broyden mixing:
rms(total) = 0.84310E+01 rms(broyden)= 0.84309E+01
rms(prec ) = 0.85341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0387
2.1426 1.6006 0.7850 0.7850 0.5191 0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3923.74646067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.13261346
PAW double counting = 14088890.69800940-14088342.14411733
entropy T*S EENTRO = 0.00582066
eigenvalues EBANDS = -779.57150620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.01416734 eV
energy without entropy = 1315.00834668 energy(sigma->0) = 1315.01222712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.6382134E+00 (-0.3797364E+01)
number of electron 135.9999971 magnetization 0.1990374
augmentation part -7.7221609 magnetization -0.0641353
Broyden mixing:
rms(total) = 0.76829E+01 rms(broyden)= 0.76829E+01
rms(prec ) = 0.77035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9423
2.2696 1.5997 0.8046 0.7403 0.4629 0.3593 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3943.18586816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.64681556
PAW double counting = 13669066.32744328-13668517.85123570
entropy T*S EENTRO = 0.00241543
eigenvalues EBANDS = -759.89859348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.65238075 eV
energy without entropy = 1315.64996533 energy(sigma->0) = 1315.65157561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.1748755E+00 (-0.7883114E+00)
number of electron 135.9999971 magnetization 0.1914694
augmentation part -7.7344286 magnetization -0.0013837
Broyden mixing:
rms(total) = 0.65343E+01 rms(broyden)= 0.65343E+01
rms(prec ) = 0.65527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
1.9011 1.9011 0.7786 0.7786 0.4089 0.4089 0.5002 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3940.47257950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.48190600
PAW double counting = 13558800.46878676-13558252.02166568
entropy T*S EENTRO = 0.02766304
eigenvalues EBANDS = -762.59807733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.82725623 eV
energy without entropy = 1315.79959319 energy(sigma->0) = 1315.81803522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3204634E+00 (-0.4293334E+00)
number of electron 135.9999972 magnetization 0.2202597
augmentation part -7.7582950 magnetization 0.1117477
Broyden mixing:
rms(total) = 0.63034E+01 rms(broyden)= 0.63034E+01
rms(prec ) = 0.63131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
1.9824 1.7941 0.6228 0.7809 0.7809 0.5269 0.4221 0.4221 0.3682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3941.16712606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.39506329
PAW double counting = 13498241.81196173-13497693.37007328
entropy T*S EENTRO = -0.00890932
eigenvalues EBANDS = -761.62810511
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1316.14771961 eV
energy without entropy = 1316.15662892 energy(sigma->0) = 1316.15068938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1093490E+01 (-0.3797176E+00)
number of electron 135.9999972 magnetization 0.0815093
augmentation part -7.7735033 magnetization -0.2929621
Broyden mixing:
rms(total) = 0.66040E+01 rms(broyden)= 0.66040E+01
rms(prec ) = 0.66312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
1.9583 1.9583 1.1101 1.1101 0.7683 0.7683 0.5422 0.3944 0.4170 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3931.42468525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.59078084
PAW double counting = 13623793.59293089-13623245.07410004
entropy T*S EENTRO = -0.00816532
eigenvalues EBANDS = -772.34600486
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.05422952 eV
energy without entropy = 1315.06239484 energy(sigma->0) = 1315.05695129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2553309E+01 (-0.1700676E+01)
number of electron 135.9999975 magnetization 0.0028115
augmentation part -7.8926845 magnetization 0.0702633
Broyden mixing:
rms(total) = 0.60315E+01 rms(broyden)= 0.60315E+01
rms(prec ) = 0.62254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9255
1.7888 1.7888 1.4076 1.4076 1.0291 0.6757 0.4573 0.4573 0.5237 0.3223
0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3931.78131300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.07888695
PAW double counting = 13062934.78101062-13062386.35472182
entropy T*S EENTRO = -0.00965099
eigenvalues EBANDS = -774.96055204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1312.50092075 eV
energy without entropy = 1312.51057174 energy(sigma->0) = 1312.50413774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2165867E+01 (-0.1111255E+01)
number of electron 135.9999979 magnetization -0.1313798
augmentation part -7.9459226 magnetization 0.5240529
Broyden mixing:
rms(total) = 0.28873E+01 rms(broyden)= 0.28872E+01
rms(prec ) = 0.30415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
2.4599 2.4599 1.4086 0.9849 0.9849 0.6659 0.5186 0.5186 0.4571 0.3639
0.3440 0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3949.03694913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.77537471
PAW double counting = 13014998.93412575-13014450.66348758
entropy T*S EENTRO = -0.00018130
eigenvalues EBANDS = -755.69638060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1314.66678736 eV
energy without entropy = 1314.66696867 energy(sigma->0) = 1314.66684780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.5777331E+00 (-0.4519672E+00)
number of electron 135.9999982 magnetization -0.1049259
augmentation part -8.0050921 magnetization 0.6683829
Broyden mixing:
rms(total) = 0.30838E+01 rms(broyden)= 0.30837E+01
rms(prec ) = 0.31582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8869
2.2879 2.2879 1.0561 1.0561 0.8921 0.8921 0.5474 0.5474 0.3779 0.3779
0.4952 0.4097 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3956.06435877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.42976435
PAW double counting = 12727378.23751888-12726829.99657241
entropy T*S EENTRO = -0.00255091
eigenvalues EBANDS = -748.40478693
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.24452044 eV
energy without entropy = 1315.24707136 energy(sigma->0) = 1315.24537075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.3714813E+00 (-0.1688276E+00)
number of electron 135.9999980 magnetization -0.1019605
augmentation part -7.9430604 magnetization 0.7121915
Broyden mixing:
rms(total) = 0.28977E+01 rms(broyden)= 0.28977E+01
rms(prec ) = 0.29495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8279
2.2910 2.2910 1.0574 1.0574 0.8953 0.8953 0.5500 0.5500 0.4985 0.3759
0.3759 0.4111 0.3028 0.0387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3953.27493259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.70851470
PAW double counting = 12811303.46476588-12810755.15409085
entropy T*S EENTRO = -0.00954575
eigenvalues EBANDS = -750.60671517
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.61600176 eV
energy without entropy = 1315.62554751 energy(sigma->0) = 1315.61918367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.4221266E-02 (-0.7392646E-01)
number of electron 135.9999980 magnetization -0.0972509
augmentation part -7.9357319 magnetization 0.7481533
Broyden mixing:
rms(total) = 0.26233E+01 rms(broyden)= 0.26233E+01
rms(prec ) = 0.26675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8126
2.2586 2.2586 1.0581 1.0581 0.8887 0.8887 0.5924 0.5924 0.3422 0.4028
0.4028 0.4640 0.3978 0.2915 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3953.84003804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.71455450
PAW double counting = 12827017.25105443-12826468.93371019
entropy T*S EENTRO = -0.01191188
eigenvalues EBANDS = -750.04409426
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.61178049 eV
energy without entropy = 1315.62369238 energy(sigma->0) = 1315.61575112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.9736827E-02 (-0.5348210E-01)
number of electron 135.9999980 magnetization -0.1638351
augmentation part -7.9452817 magnetization 0.7011064
Broyden mixing:
rms(total) = 0.30365E+01 rms(broyden)= 0.30365E+01
rms(prec ) = 0.30642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8300
2.0162 2.0162 1.3373 1.3373 0.5493 0.5493 0.7561 0.7561 0.7860 0.7860
0.4409 0.4409 0.4622 0.3712 0.3712 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3955.39849269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.67549305
PAW double counting = 12819263.20354406-12818714.89585611
entropy T*S EENTRO = -0.01689708
eigenvalues EBANDS = -748.50032275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.62151732 eV
energy without entropy = 1315.63841440 energy(sigma->0) = 1315.62714968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1338880E+00 (-0.8875836E-01)
number of electron 135.9999980 magnetization -0.3376556
augmentation part -7.9175239 magnetization 0.7700526
Broyden mixing:
rms(total) = 0.25770E+01 rms(broyden)= 0.25770E+01
rms(prec ) = 0.25866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8551
2.2185 2.2185 1.3680 1.3680 0.7877 0.7877 0.7859 0.7859 0.7612 0.7612
0.4260 0.4260 0.3513 0.3513 0.4114 0.3880 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3957.65715191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.65089410
PAW double counting = 12820342.57199932-12819794.24594406
entropy T*S EENTRO = -0.01250679
eigenvalues EBANDS = -746.15513204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.75540536 eV
energy without entropy = 1315.76791215 energy(sigma->0) = 1315.75957429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5848886E-01 (-0.7611792E-01)
number of electron 135.9999979 magnetization -0.5265948
augmentation part -7.9163847 magnetization 0.7253492
Broyden mixing:
rms(total) = 0.27735E+01 rms(broyden)= 0.27735E+01
rms(prec ) = 0.27861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
2.2353 2.2353 2.1312 1.3390 0.8604 0.8604 0.7346 0.7346 0.8829 0.7425
0.4734 0.4734 0.5139 0.4113 0.4113 0.3746 0.3746 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3957.85981715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.48379103
PAW double counting = 12746268.65496162-12745720.30852948
entropy T*S EENTRO = 0.01260025
eigenvalues EBANDS = -746.22354265
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.69691650 eV
energy without entropy = 1315.68431625 energy(sigma->0) = 1315.69271641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.4649213E-01 (-0.8362683E-01)
number of electron 135.9999979 magnetization -0.5877469
augmentation part -7.9091615 magnetization 0.6714621
Broyden mixing:
rms(total) = 0.20574E+01 rms(broyden)= 0.20574E+01
rms(prec ) = 0.20668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
2.1331 2.1331 2.0258 1.7737 0.9520 0.9520 0.6766 0.6766 0.7637 0.7637
0.6294 0.6294 0.4510 0.4510 0.4392 0.3830 0.3830 0.3347 0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3959.89583908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.25817129
PAW double counting = 12710056.15378541-12709507.78193499
entropy T*S EENTRO = 0.02280885
eigenvalues EBANDS = -744.40227522
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.74340863 eV
energy without entropy = 1315.72059978 energy(sigma->0) = 1315.73580568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.4144470E-01 (-0.3265500E-01)
number of electron 135.9999979 magnetization -0.6074066
augmentation part -7.9006210 magnetization 0.7019474
Broyden mixing:
rms(total) = 0.20903E+01 rms(broyden)= 0.20903E+01
rms(prec ) = 0.20956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8660
2.1814 2.1814 2.2078 1.7021 0.9798 0.9798 0.6501 0.6501 0.7563 0.7563
0.6422 0.6422 0.4450 0.4450 0.4603 0.3671 0.3671 0.3107 0.3107 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3959.66741094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.22846957
PAW double counting = 12685926.67812578-12685378.28554114
entropy T*S EENTRO = 0.02553429
eigenvalues EBANDS = -744.64242004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.78485333 eV
energy without entropy = 1315.75931904 energy(sigma->0) = 1315.77634190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1297465E-01 (-0.1916654E-01)
number of electron 135.9999979 magnetization -0.6283536
augmentation part -7.8953692 magnetization 0.6892807
Broyden mixing:
rms(total) = 0.18023E+01 rms(broyden)= 0.18023E+01
rms(prec ) = 0.18079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
2.1452 2.1452 1.5020 1.5020 1.7262 1.7262 0.6976 0.6976 0.7628 0.7628
0.7315 0.7315 0.4542 0.4542 0.5053 0.4124 0.4124 0.4030 0.4030 0.3374
0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3959.57815538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.22561711
PAW double counting = 12678536.88977204-12677988.49180833
entropy T*S EENTRO = 0.02619417
eigenvalues EBANDS = -744.75354165
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.77187867 eV
energy without entropy = 1315.74568450 energy(sigma->0) = 1315.76314728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.5129468E-01 (-0.1797426E-01)
number of electron 135.9999979 magnetization -0.7413820
augmentation part -7.9005441 magnetization 0.6940157
Broyden mixing:
rms(total) = 0.18534E+01 rms(broyden)= 0.18534E+01
rms(prec ) = 0.18575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9232
2.4049 2.4049 1.8972 1.8972 1.5197 1.5197 0.7207 0.7207 0.7809 0.7809
0.7110 0.7110 0.5646 0.5646 0.4526 0.4526 0.3917 0.3917 0.4220 0.3448
0.3448 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3960.18065069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.26113547
PAW double counting = 12654746.93347868-12654198.53650187
entropy T*S EENTRO = 0.02878242
eigenvalues EBANDS = -744.16842402
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.72058399 eV
energy without entropy = 1315.69180157 energy(sigma->0) = 1315.71098985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1589078E-01 (-0.1874950E-01)
number of electron 135.9999979 magnetization -0.9487296
augmentation part -7.8958997 magnetization 0.5722907
Broyden mixing:
rms(total) = 0.16630E+01 rms(broyden)= 0.16630E+01
rms(prec ) = 0.16662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
3.1720 2.1652 2.1652 2.0404 2.0404 0.7181 0.7181 0.8189 0.8189 0.9422
0.9422 0.7270 0.7270 0.6796 0.4530 0.4530 0.5227 0.3948 0.3948 0.3842
0.3842 0.3298 0.3439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3960.95827664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.20083121
PAW double counting = 12619775.40026965-12619226.98609268
entropy T*S EENTRO = 0.02748317
eigenvalues EBANDS = -743.45111245
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.73647478 eV
energy without entropy = 1315.70899161 energy(sigma->0) = 1315.72731372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.4294846E-01 (-0.3325343E-01)
number of electron 135.9999978 magnetization -0.9912017
augmentation part -7.8764628 magnetization 0.5789809
Broyden mixing:
rms(total) = 0.14285E+01 rms(broyden)= 0.14284E+01
rms(prec ) = 0.14301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
3.7613 2.4507 2.4507 1.9358 1.9358 0.7123 0.7123 0.9101 0.9101 0.8288
0.8288 0.7594 0.7594 0.6704 0.5941 0.5941 0.4540 0.4540 0.3951 0.3951
0.3815 0.3815 0.3250 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3961.67211833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.08895406
PAW double counting = 12600875.08617458-12600326.64033976
entropy T*S EENTRO = 0.02642641
eigenvalues EBANDS = -742.83680055
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.77942323 eV
energy without entropy = 1315.75299682 energy(sigma->0) = 1315.77061443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5796550E-01 (-0.1429421E-01)
number of electron 135.9999978 magnetization -1.0399763
augmentation part -7.8780908 magnetization 0.5459079
Broyden mixing:
rms(total) = 0.10188E+01 rms(broyden)= 0.10188E+01
rms(prec ) = 0.10203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
3.6403 2.5755 2.5755 1.9116 1.9116 1.0010 1.0010 0.7102 0.7102 0.8141
0.8141 0.7674 0.7674 0.6298 0.6059 0.6059 0.4543 0.4543 0.3933 0.3933
0.3982 0.3648 0.3648 0.3213 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.41214323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.08520983
PAW double counting = 12614121.04947331-12613572.61439255
entropy T*S EENTRO = 0.02705479
eigenvalues EBANDS = -742.14835970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.72145773 eV
energy without entropy = 1315.69440294 energy(sigma->0) = 1315.71243947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2387427E-01 (-0.1033068E-01)
number of electron 135.9999978 magnetization -1.0619237
augmentation part -7.8747923 magnetization 0.5011843
Broyden mixing:
rms(total) = 0.83567E+00 rms(broyden)= 0.83567E+00
rms(prec ) = 0.83644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
3.6800 2.5787 2.5787 1.9428 1.9428 0.9687 0.9687 0.7068 0.7068 0.7928
0.7928 0.7641 0.7641 0.5501 0.5501 0.6606 0.5721 0.5721 0.4521 0.4521
0.3955 0.3955 0.3820 0.3820 0.3254 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.65698122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.08152315
PAW double counting = 12633769.26747203-12633220.82672982
entropy T*S EENTRO = 0.02637262
eigenvalues EBANDS = -741.93606193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.69758346 eV
energy without entropy = 1315.67121085 energy(sigma->0) = 1315.68879259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.8065745E-02 (-0.7654246E-02)
number of electron 135.9999978 magnetization -1.0650218
augmentation part -7.8715081 magnetization 0.4811693
Broyden mixing:
rms(total) = 0.62475E+00 rms(broyden)= 0.62475E+00
rms(prec ) = 0.62556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
3.6851 2.5784 2.5784 1.9413 1.9413 0.9370 0.9370 0.7030 0.7030 0.8040
0.8040 0.7577 0.7577 0.6109 0.6109 0.6883 0.5752 0.5752 0.4533 0.4533
0.3952 0.3952 0.3816 0.3816 0.3252 0.3480 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.70746670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.07489512
PAW double counting = 12632841.10777494-12632292.66246665
entropy T*S EENTRO = 0.02618113
eigenvalues EBANDS = -741.90464482
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.68951772 eV
energy without entropy = 1315.66333659 energy(sigma->0) = 1315.68079068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1246590E-01 (-0.5943351E-02)
number of electron 135.9999978 magnetization -1.0456841
augmentation part -7.8708222 magnetization 0.4812090
Broyden mixing:
rms(total) = 0.66289E+00 rms(broyden)= 0.66289E+00
rms(prec ) = 0.66354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9635
3.5017 2.5766 2.5766 1.9577 1.9577 1.0317 1.0317 0.7138 0.7138 0.9171
0.9171 0.8491 0.8491 0.7463 0.7463 0.7281 0.5584 0.5584 0.4544 0.4544
0.3944 0.3944 0.4582 0.4582 0.3857 0.3857 0.3250 0.3354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.74688498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.08340457
PAW double counting = 12629033.02998030-12628484.58234385
entropy T*S EENTRO = 0.02514944
eigenvalues EBANDS = -741.87047946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.67705182 eV
energy without entropy = 1315.65190238 energy(sigma->0) = 1315.66866867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1705750E-01 (-0.4675222E-02)
number of electron 135.9999978 magnetization -1.0420966
augmentation part -7.8724930 magnetization 0.4637368
Broyden mixing:
rms(total) = 0.59189E+00 rms(broyden)= 0.59189E+00
rms(prec ) = 0.59267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9402
3.4860 2.5647 2.5647 1.9447 1.9447 0.9045 0.9045 0.6033 0.7159 0.7159
0.8577 0.8577 0.8822 0.8822 0.7555 0.6976 0.6976 0.6361 0.6361 0.4540
0.4540 0.5015 0.3944 0.3944 0.3832 0.3832 0.3936 0.3306 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.72851402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.10213453
PAW double counting = 12625916.87519256-12625368.43023831
entropy T*S EENTRO = 0.02581188
eigenvalues EBANDS = -741.88515821
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.65999432 eV
energy without entropy = 1315.63418244 energy(sigma->0) = 1315.65139036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.5362635E-02 (-0.3804252E-02)
number of electron 135.9999978 magnetization -1.0757963
augmentation part -7.8719874 magnetization 0.4434190
Broyden mixing:
rms(total) = 0.62885E+00 rms(broyden)= 0.62885E+00
rms(prec ) = 0.62960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
3.2993 2.8969 2.8969 1.7296 1.7296 0.9764 0.9764 1.1290 1.1290 1.1695
0.7116 0.7116 0.8166 0.8166 0.7546 0.7546 0.7036 0.7036 0.6229 0.6229
0.4535 0.4535 0.4909 0.3945 0.3945 0.3819 0.3819 0.3749 0.3274 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.63963442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.10046150
PAW double counting = 12628109.33621032-12627560.89103954
entropy T*S EENTRO = 0.02596776
eigenvalues EBANDS = -741.97072059
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.66535696 eV
energy without entropy = 1315.63938920 energy(sigma->0) = 1315.65670104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5136028E-01 (-0.5640841E-02)
number of electron 135.9999978 magnetization -1.1870111
augmentation part -7.8723875 magnetization 0.2627477
Broyden mixing:
rms(total) = 0.45155E+00 rms(broyden)= 0.45155E+00
rms(prec ) = 0.45223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9983
3.2002 3.2002 3.0582 1.7371 1.2069 1.2069 1.3947 1.3947 1.4366 1.4366
0.7122 0.7122 0.8236 0.8236 0.8248 0.8248 0.6640 0.6640 0.5973 0.5973
0.4535 0.4535 0.3946 0.3946 0.4711 0.4711 0.3820 0.3820 0.3789 0.3269
0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.71471152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.13888943
PAW double counting = 12637271.41130710-12636722.96226256
entropy T*S EENTRO = 0.02090450
eigenvalues EBANDS = -741.90738635
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.61399668 eV
energy without entropy = 1315.59309218 energy(sigma->0) = 1315.60702851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.4767374E-01 (-0.8438224E-02)
number of electron 135.9999978 magnetization -1.2041347
augmentation part -7.8697839 magnetization 0.1929468
Broyden mixing:
rms(total) = 0.26936E+00 rms(broyden)= 0.26936E+00
rms(prec ) = 0.27068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0003
3.2150 3.2150 2.4830 2.4830 1.6121 1.6121 1.2788 1.2788 1.3164 1.3164
0.7123 0.7123 0.8271 0.8271 0.8438 0.8438 0.6477 0.6477 0.5914 0.5914
0.5058 0.5058 0.4537 0.4537 0.3946 0.3946 0.4663 0.3818 0.3818 0.3685
0.3268 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3963.06612940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.13009177
PAW double counting = 12657332.70186567-12656784.23865403
entropy T*S EENTRO = 0.01953748
eigenvalues EBANDS = -741.62523995
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.56632294 eV
energy without entropy = 1315.54678546 energy(sigma->0) = 1315.55981044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1444701E-01 (-0.3418641E-02)
number of electron 135.9999978 magnetization -1.2327461
augmentation part -7.8683665 magnetization 0.1471356
Broyden mixing:
rms(total) = 0.16733E+00 rms(broyden)= 0.16733E+00
rms(prec ) = 0.16816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
3.4036 3.4036 2.4493 2.4493 1.8608 1.8608 1.2002 1.2002 1.2116 1.2116
0.7124 0.7124 0.8264 0.8264 0.8718 0.8718 0.6741 0.6741 0.5807 0.5807
0.6013 0.6013 0.4536 0.4536 0.3946 0.3946 0.4593 0.4593 0.3813 0.3813
0.3646 0.3269 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.73247702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.13636281
PAW double counting = 12667966.87787906-12667418.41079823
entropy T*S EENTRO = 0.02362883
eigenvalues EBANDS = -741.97502886
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.55187592 eV
energy without entropy = 1315.52824709 energy(sigma->0) = 1315.54399964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1689127E-01 (-0.3341555E-02)
number of electron 135.9999978 magnetization -1.2445921
augmentation part -7.8669890 magnetization 0.1002683
Broyden mixing:
rms(total) = 0.16303E+00 rms(broyden)= 0.16303E+00
rms(prec ) = 0.16394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
4.0482 4.0482 2.0955 2.0955 2.1656 1.6093 1.6093 1.4689 1.0675 1.0675
0.7124 0.7124 0.8888 0.8888 0.8513 0.8513 0.8843 0.8843 0.6491 0.6491
0.6006 0.6006 0.4537 0.4537 0.3946 0.3946 0.4871 0.4725 0.4725 0.3814
0.3814 0.3631 0.3268 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.71249170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.13727915
PAW double counting = 12673479.43806841-12672930.96756968
entropy T*S EENTRO = 0.02485622
eigenvalues EBANDS = -742.01563439
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.53498466 eV
energy without entropy = 1315.51012843 energy(sigma->0) = 1315.52669925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1028068E-01 (-0.2771102E-02)
number of electron 135.9999978 magnetization -1.2442445
augmentation part -7.8668530 magnetization 0.0870483
Broyden mixing:
rms(total) = 0.19840E+00 rms(broyden)= 0.19840E+00
rms(prec ) = 0.19884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
4.3573 4.3573 2.3324 2.3324 2.1651 1.6413 1.6413 1.4543 1.0343 1.0343
1.0165 1.0165 0.7124 0.7124 0.8425 0.8425 0.9373 0.9373 0.6385 0.6385
0.5993 0.5993 0.4537 0.4537 0.5077 0.5077 0.5058 0.3946 0.3946 0.4378
0.3812 0.3812 0.3610 0.3268 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.62108228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.13928172
PAW double counting = 12681849.28843219-12681300.81912239
entropy T*S EENTRO = 0.02761278
eigenvalues EBANDS = -742.11688954
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.52470398 eV
energy without entropy = 1315.49709120 energy(sigma->0) = 1315.51549972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.4308067E-02 (-0.2033374E-02)
number of electron 135.9999978 magnetization -1.2555277
augmentation part -7.8691587 magnetization 0.0815698
Broyden mixing:
rms(total) = 0.24284E+00 rms(broyden)= 0.24284E+00
rms(prec ) = 0.24295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
4.5052 4.5052 2.4471 2.4471 2.0489 1.6099 1.6099 1.6385 1.0395 1.0395
1.0134 1.0134 0.7124 0.7124 0.9409 0.9409 0.8416 0.8416 0.6430 0.6430
0.5959 0.5959 0.4537 0.4537 0.5149 0.5149 0.3946 0.3946 0.4998 0.4393
0.3812 0.3812 0.3617 0.3268 0.3203 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.63009786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.13344077
PAW double counting = 12683496.94388218-12682948.47918181
entropy T*S EENTRO = 0.02975856
eigenvalues EBANDS = -742.11555934
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.52039591 eV
energy without entropy = 1315.49063734 energy(sigma->0) = 1315.51047639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.4408319E-02 (-0.1733078E-02)
number of electron 135.9999978 magnetization -1.2624999
augmentation part -7.8710238 magnetization 0.0776865
Broyden mixing:
rms(total) = 0.24210E+00 rms(broyden)= 0.24210E+00
rms(prec ) = 0.24223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
4.4894 4.4894 2.5576 2.5576 1.9225 1.9225 1.4961 1.4961 1.0443 1.0443
0.7123 0.7123 0.9857 0.9857 0.9470 0.9470 0.8428 0.8428 0.6767 0.6767
0.5572 0.5572 0.5975 0.5975 0.4536 0.4536 0.5027 0.3946 0.3946 0.4570
0.4570 0.3813 0.3813 0.4114 0.3582 0.3268 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.68923428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.12315207
PAW double counting = 12681473.54665712-12680925.08324491
entropy T*S EENTRO = 0.03085621
eigenvalues EBANDS = -742.07092941
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.51598759 eV
energy without entropy = 1315.48513138 energy(sigma->0) = 1315.50570219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2519287E-02 (-0.1379482E-02)
number of electron 135.9999978 magnetization -1.2799287
augmentation part -7.8711519 magnetization 0.0489111
Broyden mixing:
rms(total) = 0.23625E+00 rms(broyden)= 0.23625E+00
rms(prec ) = 0.23639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
4.4940 4.4940 2.6832 2.6832 1.9240 1.9240 1.4567 1.4567 1.0583 1.0583
1.0263 1.0263 0.7123 0.7123 0.9188 0.9188 0.8557 0.8557 0.7683 0.7683
0.6516 0.6516 0.5975 0.5975 0.4537 0.4537 0.5067 0.4797 0.4797 0.3946
0.3946 0.4446 0.3813 0.3813 0.3632 0.3268 0.3205 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.66991707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.11740945
PAW double counting = 12676616.69208885-12676068.22748046
entropy T*S EENTRO = 0.03091569
eigenvalues EBANDS = -742.09976419
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.51346830 eV
energy without entropy = 1315.48255262 energy(sigma->0) = 1315.50316307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.4205072E-02 (-0.1422132E-02)
number of electron 135.9999978 magnetization -1.2918888
augmentation part -7.8714486 magnetization 0.0238734
Broyden mixing:
rms(total) = 0.18911E+00 rms(broyden)= 0.18911E+00
rms(prec ) = 0.18933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
4.0569 4.0569 3.3238 3.3238 2.0589 2.0589 1.5052 1.5052 1.0760 1.0760
1.2870 1.2870 0.9546 0.9546 0.7124 0.7124 0.8306 0.8306 0.8587 0.8587
0.6171 0.6171 0.6097 0.6097 0.6005 0.6005 0.4536 0.4536 0.3946 0.3946
0.5071 0.4688 0.4688 0.3815 0.3815 0.3675 0.3281 0.3260 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.71144619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.10499237
PAW double counting = 12672538.91166818-12671990.44598863
entropy T*S EENTRO = 0.03151547
eigenvalues EBANDS = -742.07652817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.50926323 eV
energy without entropy = 1315.47774776 energy(sigma->0) = 1315.49875807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2835490E-02 (-0.1337612E-02)
number of electron 135.9999978 magnetization -1.3032120
augmentation part -7.8723042 magnetization 0.0097371
Broyden mixing:
rms(total) = 0.21426E+00 rms(broyden)= 0.21426E+00
rms(prec ) = 0.21435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
3.8312 3.8312 3.7286 3.7286 2.1555 2.1555 1.6340 1.6340 1.0769 1.0769
1.3423 1.3423 1.0380 1.0380 0.7124 0.7124 0.8297 0.8297 0.8039 0.8039
0.7458 0.7458 0.6113 0.6113 0.6129 0.6129 0.4536 0.4536 0.5307 0.3946
0.3946 0.4831 0.4831 0.4478 0.3813 0.3813 0.3642 0.3269 0.3214 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.69600927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.08859662
PAW double counting = 12667409.14455655-12666860.67965586
entropy T*S EENTRO = 0.03344500
eigenvalues EBANDS = -742.11234700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.50642774 eV
energy without entropy = 1315.47298274 energy(sigma->0) = 1315.49527941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.3777042E-02 (-0.1225034E-02)
number of electron 135.9999978 magnetization -1.3122246
augmentation part -7.8712234 magnetization -0.0130488
Broyden mixing:
rms(total) = 0.16158E+00 rms(broyden)= 0.16158E+00
rms(prec ) = 0.16168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
4.5131 4.5131 3.6119 3.6119 2.0710 2.0710 1.7277 1.7277 1.3999 1.3999
1.0716 1.0716 1.0389 1.0389 0.7124 0.7124 0.8321 0.8321 0.8556 0.8556
0.8220 0.8220 0.6183 0.6183 0.6120 0.6120 0.4536 0.4536 0.5299 0.5299
0.3946 0.3946 0.5101 0.4636 0.4636 0.3814 0.3814 0.3654 0.3269 0.3221
0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.59429727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.08015282
PAW double counting = 12666440.68117265-12665892.21505390
entropy T*S EENTRO = 0.03458092
eigenvalues EBANDS = -742.22863382
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.50265070 eV
energy without entropy = 1315.46806978 energy(sigma->0) = 1315.49112373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.4309315E-02 (-0.1271011E-02)
number of electron 135.9999978 magnetization -1.3165089
augmentation part -7.8693574 magnetization -0.0352522
Broyden mixing:
rms(total) = 0.14194E+00 rms(broyden)= 0.14194E+00
rms(prec ) = 0.14208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
4.6880 4.6880 3.8739 3.8739 2.0720 1.8780 1.8780 1.7419 1.5265 1.5265
1.0692 1.0692 0.7124 0.7124 0.9567 0.9567 0.9723 0.9723 0.8388 0.8388
0.8457 0.8457 0.6166 0.6166 0.6552 0.6552 0.5752 0.5752 0.4536 0.4536
0.5413 0.3946 0.3946 0.4694 0.4694 0.4646 0.3814 0.3814 0.3651 0.3269
0.3219 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.56359500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.07757673
PAW double counting = 12665453.02302948-12664904.55412074
entropy T*S EENTRO = 0.03395397
eigenvalues EBANDS = -742.26838454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.49834138 eV
energy without entropy = 1315.46438741 energy(sigma->0) = 1315.48702339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2895843E-02 (-0.1161348E-02)
number of electron 135.9999978 magnetization -1.3161023
augmentation part -7.8683041 magnetization -0.0534395
Broyden mixing:
rms(total) = 0.97045E-01 rms(broyden)= 0.97044E-01
rms(prec ) = 0.97324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
4.8008 4.8008 3.8386 3.8386 1.9200 1.9200 1.9223 1.9223 1.5646 1.5646
1.0689 1.0689 1.0664 1.0664 0.7124 0.7124 0.9283 0.9283 0.8355 0.8355
0.7951 0.7951 0.6193 0.6193 0.6553 0.6553 0.6175 0.6175 0.4536 0.4536
0.5481 0.3946 0.3946 0.4801 0.4801 0.4637 0.3814 0.3814 0.3872 0.3637
0.3269 0.3217 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.60091890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.06741510
PAW double counting = 12661909.94497667-12661361.47462407
entropy T*S EENTRO = 0.03375403
eigenvalues EBANDS = -742.24536202
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.49544554 eV
energy without entropy = 1315.46169151 energy(sigma->0) = 1315.48419420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1328805E-02 (-0.9741047E-03)
number of electron 135.9999978 magnetization -1.3039690
augmentation part -7.8688152 magnetization -0.0486005
Broyden mixing:
rms(total) = 0.14975E+00 rms(broyden)= 0.14975E+00
rms(prec ) = 0.14988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
4.4174 4.4174 4.0547 4.0547 2.6822 2.6822 1.6701 1.6701 1.7572 1.7572
1.0695 1.0695 1.1991 1.1991 0.9444 0.9444 0.7124 0.7124 0.8315 0.8315
0.7615 0.7615 0.7673 0.7673 0.6206 0.6206 0.4536 0.4536 0.5983 0.5983
0.5610 0.5610 0.3946 0.3946 0.5259 0.4742 0.4742 0.3814 0.3814 0.4341
0.3648 0.3269 0.3218 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.59440669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.05313373
PAW double counting = 12657586.06002793-12657037.59025097
entropy T*S EENTRO = 0.03448599
eigenvalues EBANDS = -742.26764074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.49411674 eV
energy without entropy = 1315.45963074 energy(sigma->0) = 1315.48262140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1084395E-02 (-0.7149753E-03)
number of electron 135.9999978 magnetization -1.2874954
augmentation part -7.8691967 magnetization -0.0362866
Broyden mixing:
rms(total) = 0.13203E+00 rms(broyden)= 0.13203E+00
rms(prec ) = 0.13217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
5.0503 5.0503 3.3225 2.6035 2.6035 1.6817 1.6817 1.5268 1.5268 1.6732
1.0030 1.0030 1.0601 1.0601 1.0755 1.0755 0.7045 0.7045 0.7252 0.7252
0.4661 0.4661 0.5261 0.5261 0.5536 0.5536 0.2815 0.2815 0.2418 0.2750
0.5917 0.5917 0.5054 0.5054 0.3848 0.4708 0.4708 0.4621 0.4621 0.4726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.58974990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.05203868
PAW double counting = 12653328.86024326-12652780.39012283
entropy T*S EENTRO = 0.03365252
eigenvalues EBANDS = -742.27398697
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.49303234 eV
energy without entropy = 1315.45937982 energy(sigma->0) = 1315.48181483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.7127672E-03 (-0.7454794E-03)
number of electron 135.9999978 magnetization -1.2808313
augmentation part -7.8707261 magnetization -0.0312117
Broyden mixing:
rms(total) = 0.18725E+00 rms(broyden)= 0.18725E+00
rms(prec ) = 0.18729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
4.5754 4.5754 4.2159 3.0315 3.0315 1.5138 1.5138 1.5895 1.5895 0.9853
0.9853 1.3335 1.3335 1.0176 1.0176 1.0123 1.0123 0.8011 0.8011 0.5900
0.5900 0.6322 0.6322 0.4568 0.4568 0.2037 0.6454 0.6454 0.5025 0.5025
0.3272 0.3272 0.3136 0.5099 0.5099 0.4553 0.4553 0.3881 0.4850 0.4850
0.4943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.56608111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.04955071
PAW double counting = 12650010.34510131-12649461.87765750
entropy T*S EENTRO = 0.03448538
eigenvalues EBANDS = -742.29901273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.49231957 eV
energy without entropy = 1315.45783419 energy(sigma->0) = 1315.48082445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.5040225E-03 (-0.6579628E-03)
number of electron 135.9999978 magnetization -1.2759198
augmentation part -7.8709840 magnetization -0.0313744
Broyden mixing:
rms(total) = 0.17454E+00 rms(broyden)= 0.17454E+00
rms(prec ) = 0.17461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
6.1236 3.8865 3.8865 3.3732 3.3732 1.7908 1.7908 1.5301 1.5301 1.4844
1.4844 1.0060 1.0060 1.0403 1.0403 0.9975 0.9975 0.6996 0.6996 0.7538
0.7538 0.4491 0.4491 0.5718 0.5718 0.2049 0.3102 0.3102 0.5343 0.5343
0.6390 0.6390 0.3100 0.4616 0.4616 0.5104 0.5104 0.5567 0.3874 0.4670
0.4670 0.4919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.51227108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.04794130
PAW double counting = 12649825.99397296-12649277.52623794
entropy T*S EENTRO = 0.03500980
eigenvalues EBANDS = -742.35575182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.49181555 eV
energy without entropy = 1315.45680575 energy(sigma->0) = 1315.48014562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.6454401E-03 (-0.5157084E-03)
number of electron 135.9999978 magnetization -1.2710087
augmentation part -7.8707448 magnetization -0.0320727
Broyden mixing:
rms(total) = 0.14916E+00 rms(broyden)= 0.14916E+00
rms(prec ) = 0.14922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
6.6983 3.9757 3.9757 3.2396 3.2396 1.9105 1.9105 1.5200 1.5200 1.6229
1.6229 1.0224 1.0224 1.0892 1.0892 1.0271 1.0271 0.7441 0.7441 0.7636
0.7636 0.7381 0.4217 0.4217 0.5369 0.5369 0.1992 0.3088 0.3088 0.5382
0.5382 0.5994 0.5994 0.3082 0.6281 0.4529 0.4529 0.5361 0.5361 0.3908
0.4639 0.4639 0.4911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.46920779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.04588323
PAW double counting = 12653816.42117232-12653267.95181439
entropy T*S EENTRO = 0.03501189
eigenvalues EBANDS = -742.40314363
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.49117011 eV
energy without entropy = 1315.45615822 energy(sigma->0) = 1315.47949948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.7635914E-03 (-0.4153266E-03)
number of electron 135.9999978 magnetization -1.2662935
augmentation part -7.8704544 magnetization -0.0286945
Broyden mixing:
rms(total) = 0.87639E-01 rms(broyden)= 0.87639E-01
rms(prec ) = 0.87731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
6.1854 4.0996 4.0996 3.5912 3.5912 2.0048 2.0048 1.5257 1.5257 1.6547
1.6547 0.9342 0.9342 1.1011 1.1011 1.0667 1.0667 0.8073 0.8073 0.8465
0.5300 0.5300 0.7340 0.7340 0.2035 0.6620 0.6620 0.4544 0.4544 0.3170
0.3170 0.3043 0.5169 0.5169 0.6084 0.6084 0.4824 0.4824 0.4624 0.4624
0.3927 0.4823 0.4823 0.4911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.46308884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.04610318
PAW double counting = 12658646.39260003-12658097.92243734
entropy T*S EENTRO = 0.03500676
eigenvalues EBANDS = -742.41060584
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.49040652 eV
energy without entropy = 1315.45539976 energy(sigma->0) = 1315.47873760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5512498E-03 (-0.3629700E-03)
number of electron 135.9999978 magnetization -1.2596280
augmentation part -7.8701360 magnetization -0.0248299
Broyden mixing:
rms(total) = 0.59482E-01 rms(broyden)= 0.59482E-01
rms(prec ) = 0.59640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
7.8516 3.7415 2.8584 2.6724 2.6724 2.4002 1.6763 1.6763 1.3867 1.3867
0.9879 0.9879 1.1628 1.1628 1.0562 1.0562 0.8885 0.8885 0.5319 0.5319
0.1691 0.6821 0.6821 0.5337 0.5337 0.7016 0.3827 0.3827 0.5974 0.5974
0.4618 0.4618 0.4908 0.4908 0.3163 0.3583 0.5517 0.4146 0.4544 0.4544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.46928380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.04440870
PAW double counting = 12662234.69977328-12661686.22929598
entropy T*S EENTRO = 0.03494348
eigenvalues EBANDS = -742.40690794
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.48985527 eV
energy without entropy = 1315.45491179 energy(sigma->0) = 1315.47820744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3350358E-03 (-0.3252920E-03)
number of electron 135.9999978 magnetization -1.2561885
augmentation part -7.8701919 magnetization -0.0215586
Broyden mixing:
rms(total) = 0.58572E-01 rms(broyden)= 0.58572E-01
rms(prec ) = 0.58642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
8.8676 3.3842 3.3842 2.5743 2.5743 2.4760 1.6461 1.6461 1.0225 1.0225
1.3202 1.3202 1.1461 1.1461 1.2370 1.2370 0.5453 0.5453 0.7081 0.7081
0.8299 0.8299 0.1711 0.6844 0.6844 0.3543 0.3543 0.5731 0.5731 0.6679
0.2911 0.4653 0.4653 0.4853 0.4853 0.5385 0.4714 0.4714 0.3937 0.4146
0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.50238786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.04780486
PAW double counting = 12667269.15689172-12666720.68639222
entropy T*S EENTRO = 0.03465499
eigenvalues EBANDS = -742.37047648
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.48952023 eV
energy without entropy = 1315.45486524 energy(sigma->0) = 1315.47796857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2805665E-03 (-0.3106682E-03)
number of electron 135.9999978 magnetization -1.2507978
augmentation part -7.8701520 magnetization -0.0202150
Broyden mixing:
rms(total) = 0.57311E-01 rms(broyden)= 0.57311E-01
rms(prec ) = 0.57349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
8.5138 4.2862 2.7063 2.7063 2.6392 2.6392 1.6693 1.6693 1.3478 1.3478
1.3836 1.3836 1.2979 1.2979 1.1993 1.1993 0.6097 0.6097 0.7409 0.7409
0.8093 0.8093 0.6845 0.6845 0.4003 0.4003 0.1717 0.6629 0.5291 0.5291
0.2770 0.5092 0.5092 0.3957 0.3957 0.3680 0.4554 0.4554 0.4167 0.5144
0.5144 0.5455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.51183590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.04233966
PAW double counting = 12667202.16387507-12666653.69334044
entropy T*S EENTRO = 0.03444860
eigenvalues EBANDS = -742.36660294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.48923967 eV
energy without entropy = 1315.45479107 energy(sigma->0) = 1315.47775680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2427306E-03 (-0.2365652E-03)
number of electron 135.9999978 magnetization -1.2519725
augmentation part -7.8698644 magnetization -0.0218853
Broyden mixing:
rms(total) = 0.62556E-01 rms(broyden)= 0.62556E-01
rms(prec ) = 0.62585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
8.5483 4.2441 2.6142 2.6142 2.6556 2.6556 1.8165 1.8165 1.4965 1.4965
1.2282 1.2282 1.2917 1.2917 1.2087 1.2087 0.6888 0.6888 0.7809 0.7809
0.7850 0.7850 0.1620 0.3971 0.3971 0.6931 0.6931 0.5357 0.5357 0.2481
0.4554 0.4554 0.3676 0.4066 0.4066 0.5197 0.5197 0.4472 0.4472 0.5499
0.5499 0.5465 0.4638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.50984308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.04405235
PAW double counting = 12667406.24863249-12666857.77850896
entropy T*S EENTRO = 0.03432192
eigenvalues EBANDS = -742.36658803
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.48899694 eV
energy without entropy = 1315.45467501 energy(sigma->0) = 1315.47755630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1940485E-03 (-0.2032708E-03)
number of electron 135.9999978 magnetization -1.2519760
augmentation part -7.8699422 magnetization -0.0242022
Broyden mixing:
rms(total) = 0.50489E-01 rms(broyden)= 0.50488E-01
rms(prec ) = 0.50504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
8.5320 4.3396 2.6231 2.6231 2.5176 2.5176 1.8484 1.8484 1.2456 1.2456
1.4976 1.4976 1.3163 1.3163 1.2024 1.2024 0.7365 0.7365 0.0272 0.7910
0.7910 0.7839 0.7839 0.1460 0.6790 0.6790 0.4985 0.4985 0.4356 0.4356
0.2584 0.5884 0.5884 0.4358 0.4358 0.3933 0.3933 0.3691 0.5247 0.5247
0.5168 0.4473 0.4745 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1961.81724724
-Hartree energ DENC = -3962.53494092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.04222971
PAW double counting = 12666380.93147930-12665832.46139159
entropy T*S EENTRO = 0.03426829
eigenvalues EBANDS = -742.34341743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1315.48880289 eV
energy without entropy = 1315.45453459 energy(sigma->0) = 1315.47738012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------