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 2023.05.13 23:06:53
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 0.165 0.139 0.943- 11 0.23 16 1.87 15 2.17 10 2.24 8 2.57 3 2.99 3 3.22
2 0.556 0.746 0.645- 12 1.69 5 2.10 4 2.16 18 2.27 6 2.27 9 2.31 14 2.41 6 2.79
3 0.078 0.608 0.837- 15 1.53 5 2.30 16 2.31 18 2.42 1 2.99 1 3.22 6 3.30
4 0.879 0.052 0.669- 6 1.34 14 1.70 12 2.09 2 2.16 5 2.51
5 0.226 0.701 0.720- 18 0.85 6 1.37 9 1.62 12 1.78 2 2.10 3 2.30 14 2.38 4 2.51
15 2.56
6 0.115 0.897 0.673- 4 1.34 5 1.37 18 1.98 17 2.05 2 2.27 12 2.38 9 2.52 14 2.56
2 2.79 3 3.30
7 0.026 0.024 0.428-
8 0.917 0.746 0.015- 16 1.45 1 2.57
9 0.315 0.380 0.700- 18 0.83 5 1.62 2 2.31 6 2.52
10 0.570 0.127 0.006- 20 1.06 1 2.24
11 0.198 0.173 0.943- 1 0.23
12 0.562 0.864 0.731- 2 1.69 5 1.78 4 2.09 6 2.38
13 0.884 0.128 0.163-
14 0.926 0.399 0.651- 17 1.69 4 1.70 5 2.38 2 2.41 6 2.56
15 0.084 0.930 0.840- 3 1.53 1 2.17 5 2.56
16 0.119 0.750 0.956- 8 1.45 1 1.87 3 2.31
17 0.039 0.632 0.587- 14 1.69 6 2.05
18 0.224 0.523 0.712- 9 0.83 5 0.85 6 1.98 2 2.27 3 2.42
19 0.778 0.467 0.421-
20 0.537 0.266 0.050- 10 1.06
21 0.803 0.016 0.098-
22 0.326 0.510 0.457-
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.164873980 0.139235780 0.943316510
0.555821240 0.746078800 0.644625510
0.078409050 0.607894520 0.836552270
0.879283590 0.051715420 0.669427890
0.225939460 0.700617450 0.719696530
0.115382700 0.896763450 0.673163180
0.025976950 0.024220400 0.427742440
0.916655180 0.746438890 0.015211950
0.314899790 0.379593150 0.699772360
0.569843760 0.126774130 0.006041770
0.198033240 0.173282240 0.942814920
0.561920830 0.863539390 0.731365110
0.884293730 0.127871750 0.162704120
0.926274880 0.399232150 0.650634750
0.084163000 0.929749030 0.840379080
0.119490060 0.750034870 0.956463330
0.039008050 0.631770600 0.587419150
0.224390720 0.522602430 0.712302720
0.778208030 0.467065420 0.420884270
0.537270200 0.265555260 0.050205440
0.802717720 0.015855760 0.097677170
0.325658130 0.510288790 0.456707700
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 17
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.16487398 0.13923578 0.94331651
0.55582124 0.74607880 0.64462551
0.07840905 0.60789452 0.83655227
0.87928359 0.05171542 0.66942789
0.22593946 0.70061745 0.71969653
0.11538270 0.89676345 0.67316318
0.02597695 0.02422040 0.42774244
0.91665518 0.74643889 0.01521195
0.31489979 0.37959315 0.69977236
0.56984376 0.12677413 0.00604177
0.19803324 0.17328224 0.94281492
0.56192083 0.86353939 0.73136511
0.88429373 0.12787175 0.16270412
0.92627488 0.39923215 0.65063475
0.08416300 0.92974903 0.84037908
0.11949006 0.75003487 0.95646333
0.03900805 0.63177060 0.58741915
0.22439072 0.52260243 0.71230272
0.77820803 0.46706542 0.42088427
0.53727020 0.26555526 0.05020544
0.80271772 0.01585576 0.09767717
0.32565813 0.51028879 0.45670770
position of ions in cartesian coordinates (Angst):
0.78105256 0.65959748 17.33132784
2.63307529 3.53437672 11.84354979
0.37144484 2.87976047 15.36977408
4.16540377 0.24498991 12.29923796
1.07033623 3.31901403 13.22281162
0.54659900 4.24821059 12.36786555
0.12305983 0.11473857 7.85880919
4.34244308 3.53608256 0.27948551
1.49176533 1.79823524 12.85674962
2.69950375 0.60056328 0.11100399
0.93813693 0.82088476 17.32211225
2.66197069 4.09081925 13.43719564
4.18913816 0.60576301 2.98932375
4.38801420 1.89127049 11.95395611
0.39870286 4.40447219 15.44008315
0.56605668 3.55311769 17.57287121
0.18479167 2.99286791 10.79251106
1.06299943 2.47570881 13.08696692
3.68658155 2.21261500 7.73280568
2.54519400 1.25800697 0.92241250
3.80269057 0.07511302 1.79459920
1.54273049 2.41737578 8.39098096
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 936 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) : 0.6185282E+04 (-0.7811872E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37122.21530082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.03024912
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03050774
eigenvalues EBANDS = -558.17540189
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6185.28159918 eV
energy without entropy = 6185.31210691 energy(sigma->0) = 6185.29176842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.2270575E+04 (-0.2185749E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37122.21530082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.03024912
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01835439
eigenvalues EBANDS = -2828.76302470
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3914.70612972 eV
energy without entropy = 3914.72448410 energy(sigma->0) = 3914.71224785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.4669078E+03 (-0.4516576E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37122.21530082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.03024912
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01845026
eigenvalues EBANDS = -3295.70759002
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3447.79836904 eV
energy without entropy = 3447.77991878 energy(sigma->0) = 3447.79221895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3918780E+02 (-0.3834756E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37122.21530082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.03024912
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00069567
eigenvalues EBANDS = -3334.87763621
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3408.61056826 eV
energy without entropy = 3408.60987259 energy(sigma->0) = 3408.61033637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.1866624E+01 (-0.1862276E+01)
number of electron 170.0000118 magnetization
augmentation part 56.0402465 magnetization
Broyden mixing:
rms(total) = 0.35349E+03 rms(broyden)= 0.35349E+03
rms(prec ) = 0.35350E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37122.21530082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.03024912
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00253500
eigenvalues EBANDS = -3336.74102998
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3406.74394382 eV
energy without entropy = 3406.74647882 energy(sigma->0) = 3406.74478882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1578
total energy-change (2. order) : 0.1490299E+02 (-0.3722539E+02)
number of electron 170.0000141 magnetization
augmentation part 51.8066431 magnetization
Broyden mixing:
rms(total) = 0.21884E+03 rms(broyden)= 0.21884E+03
rms(prec ) = 0.21894E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5795
2.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37276.46810703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 800.78710561
PAW double counting = 8867796.45528245 -8868124.96557715
entropy T*S EENTRO = -0.03675216
eigenvalues EBANDS = -3107.38298247
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3421.64692955 eV
energy without entropy = 3421.68368171 energy(sigma->0) = 3421.65918027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) :-0.2338426E+04 (-0.2093734E+04)
number of electron 170.0000047 magnetization
augmentation part 39.4102000 magnetization
Broyden mixing:
rms(total) = 0.30003E+03 rms(broyden)= 0.30003E+03
rms(prec ) = 0.30189E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
1.0607 1.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -39482.26897105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 794.78580018
PAW double counting = 59539385.67182730-59539924.03047714
entropy T*S EENTRO = -0.00267135
eigenvalues EBANDS = -3024.19239211
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1083.22107614 eV
energy without entropy = 1083.22374749 energy(sigma->0) = 1083.22196659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.2722646E+04 (-0.1997019E+04)
number of electron 170.0000042 magnetization
augmentation part 52.8726743 magnetization
Broyden mixing:
rms(total) = 0.68059E+02 rms(broyden)= 0.68058E+02
rms(prec ) = 0.68277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
1.2153 1.2153 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -36619.98191826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.24488311
PAW double counting = 27838367.78340065-27838790.08760443
entropy T*S EENTRO = 0.00508250
eigenvalues EBANDS = -3254.35453629
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3805.86726760 eV
energy without entropy = 3805.86218509 energy(sigma->0) = 3805.86557343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) :-0.3585925E+03 (-0.4411899E+03)
number of electron 170.0000172 magnetization
augmentation part 54.2559772 magnetization
Broyden mixing:
rms(total) = 0.91781E+02 rms(broyden)= 0.91781E+02
rms(prec ) = 0.91944E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
1.3567 1.3567 0.4299 0.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -36183.41411906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.12969572
PAW double counting = 31470608.44070539-31471050.86966946
entropy T*S EENTRO = -0.00465521
eigenvalues EBANDS = -4024.26516727
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3447.27475041 eV
energy without entropy = 3447.27940562 energy(sigma->0) = 3447.27630214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.4650528E+02 (-0.6496752E+02)
number of electron 170.0000107 magnetization
augmentation part 55.8991917 magnetization
Broyden mixing:
rms(total) = 0.62692E+02 rms(broyden)= 0.62692E+02
rms(prec ) = 0.62905E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8126
1.7082 0.9740 0.5616 0.5616 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -36490.44308646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.27475048
PAW double counting = 36698747.33308145-36699202.08508688
entropy T*S EENTRO = 0.00560924
eigenvalues EBANDS = -3755.57375467
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3400.76947347 eV
energy without entropy = 3400.76386424 energy(sigma->0) = 3400.76760373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.6264479E+02 (-0.1567859E+02)
number of electron 170.0000021 magnetization
augmentation part 53.4820051 magnetization
Broyden mixing:
rms(total) = 0.47275E+02 rms(broyden)= 0.47275E+02
rms(prec ) = 0.47397E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
1.8059 0.9538 0.5897 0.5897 0.2221 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -36616.91270041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 779.77919816
PAW double counting = 40931163.63752754-40931620.08743335
entropy T*S EENTRO = 0.02198201
eigenvalues EBANDS = -3576.28227384
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3463.41426042 eV
energy without entropy = 3463.39227840 energy(sigma->0) = 3463.40693308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1154972E+02 (-0.2237859E+02)
number of electron 170.0000162 magnetization
augmentation part 53.1819055 magnetization
Broyden mixing:
rms(total) = 0.26862E+02 rms(broyden)= 0.26861E+02
rms(prec ) = 0.27064E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
1.8781 0.9564 0.6152 0.6152 0.3025 0.3025 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -36757.12770934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.87086028
PAW double counting = 43914105.38685574-43914569.85628966
entropy T*S EENTRO = -0.02967539
eigenvalues EBANDS = -3420.53802559
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3474.96397633 eV
energy without entropy = 3474.99365172 energy(sigma->0) = 3474.97386813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.2180575E+02 (-0.1654344E+02)
number of electron 170.0000079 magnetization
augmentation part 53.4204403 magnetization
Broyden mixing:
rms(total) = 0.13022E+02 rms(broyden)= 0.13021E+02
rms(prec ) = 0.13251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6336
1.8759 0.9672 0.6052 0.6052 0.3381 0.3381 0.1904 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -36899.32936085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 786.91166979
PAW double counting = 45365520.17447515-45365989.11748338
entropy T*S EENTRO = 0.00313130
eigenvalues EBANDS = -3255.13066528
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3496.76972703 eV
energy without entropy = 3496.76659573 energy(sigma->0) = 3496.76868326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.4520666E+01 (-0.2366743E+01)
number of electron 170.0000059 magnetization
augmentation part 53.1608492 magnetization
Broyden mixing:
rms(total) = 0.11811E+02 rms(broyden)= 0.11810E+02
rms(prec ) = 0.12066E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6404
1.7343 1.1002 0.6093 0.6093 0.4793 0.4793 0.2519 0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -36936.03979772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.06214991
PAW double counting = 45768054.06383693-45768524.27629411
entropy T*S EENTRO = -0.11451294
eigenvalues EBANDS = -3213.66294911
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3501.29039327 eV
energy without entropy = 3501.40490621 energy(sigma->0) = 3501.32856425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) :-0.2698926E+02 (-0.6677491E+01)
number of electron 170.0000088 magnetization
augmentation part 53.4532315 magnetization
Broyden mixing:
rms(total) = 0.17506E+02 rms(broyden)= 0.17505E+02
rms(prec ) = 0.17718E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
1.9148 1.0019 0.8634 0.8634 0.5367 0.5367 0.2940 0.2940 0.2104 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -36909.48091569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 785.56587548
PAW double counting = 43707282.13168167-43707748.52674286
entropy T*S EENTRO = -0.06005527
eigenvalues EBANDS = -3268.58666842
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3474.30113521 eV
energy without entropy = 3474.36119048 energy(sigma->0) = 3474.32115363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.3573269E+02 (-0.2149607E+01)
number of electron 170.0000109 magnetization
augmentation part 54.1221651 magnetization
Broyden mixing:
rms(total) = 0.21910E+02 rms(broyden)= 0.21910E+02
rms(prec ) = 0.22114E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
1.8720 0.8669 1.0690 0.8665 0.8665 0.5139 0.5139 0.3137 0.3137 0.2290
0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -36927.86168958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.07448266
PAW double counting = 42972050.81459715-42972522.16976725
entropy T*S EENTRO = 0.00443567
eigenvalues EBANDS = -3276.55157059
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3438.56844837 eV
energy without entropy = 3438.56401270 energy(sigma->0) = 3438.56696982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.9443953E+01 (-0.2406664E+00)
number of electron 170.0000111 magnetization
augmentation part 54.1792941 magnetization
Broyden mixing:
rms(total) = 0.20873E+02 rms(broyden)= 0.20873E+02
rms(prec ) = 0.21080E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7437
1.6308 1.8681 0.9627 0.9627 1.0621 0.5317 0.5317 0.3451 0.3451 0.2469
0.2188 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -36903.79422367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.48591208
PAW double counting = 43197332.81757897-43197803.78215176
entropy T*S EENTRO = 0.00303185
eigenvalues EBANDS = -3291.97570624
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3448.01240154 eV
energy without entropy = 3448.00936969 energy(sigma->0) = 3448.01139092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1298698E+01 (-0.1715252E-01)
number of electron 170.0000111 magnetization
augmentation part 54.1757922 magnetization
Broyden mixing:
rms(total) = 0.20777E+02 rms(broyden)= 0.20777E+02
rms(prec ) = 0.20985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8181
1.5702 1.5702 1.7046 1.0726 1.0726 0.9571 0.5404 0.5404 0.4470 0.4470
0.2646 0.2245 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -36911.52139322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.52849714
PAW double counting = 43195962.55928445-43196433.64634359
entropy T*S EENTRO = 0.00308942
eigenvalues EBANDS = -3285.46739132
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3446.71370318 eV
energy without entropy = 3446.71061376 energy(sigma->0) = 3446.71267337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3483651E+02 (-0.1536043E+02)
number of electron 170.0000059 magnetization
augmentation part 52.8081890 magnetization
Broyden mixing:
rms(total) = 0.66599E+01 rms(broyden)= 0.66581E+01
rms(prec ) = 0.78685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8241
1.6904 1.6904 1.7685 1.1620 1.1620 0.9046 0.6121 0.6121 0.4488 0.4488
0.2249 0.2249 0.3218 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37412.80498369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 791.73344899
PAW double counting = 44821554.54428208-44822025.70459715
entropy T*S EENTRO = -0.00111454
eigenvalues EBANDS = -2829.14780234
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3411.87719365 eV
energy without entropy = 3411.87830819 energy(sigma->0) = 3411.87756517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.1620018E+02 (-0.6350927E+01)
number of electron 170.0000102 magnetization
augmentation part 52.9706620 magnetization
Broyden mixing:
rms(total) = 0.10645E+02 rms(broyden)= 0.10645E+02
rms(prec ) = 0.11197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8344
1.6974 1.6974 1.5997 1.5997 1.5428 0.7095 0.7095 0.6120 0.4405 0.4405
0.4488 0.2247 0.2247 0.2607 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37479.67556565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 794.41939646
PAW double counting = 45777565.83904750-45778037.81958707
entropy T*S EENTRO = -0.00546882
eigenvalues EBANDS = -2747.93840822
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3428.07737450 eV
energy without entropy = 3428.08284332 energy(sigma->0) = 3428.07919744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.7039739E+02 (-0.9786794E+01)
number of electron 170.0000083 magnetization
augmentation part 52.0993718 magnetization
Broyden mixing:
rms(total) = 0.17838E+02 rms(broyden)= 0.17838E+02
rms(prec ) = 0.18780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8154
1.7105 1.7105 1.7484 1.4824 1.4824 0.7740 0.7740 0.4890 0.4890 0.5232
0.5232 0.4147 0.2247 0.2247 0.2653 0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37704.92133598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 797.81134252
PAW double counting = 44986807.64255743-44987278.13409217
entropy T*S EENTRO = -0.00178550
eigenvalues EBANDS = -2597.97466481
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3357.67998180 eV
energy without entropy = 3357.68176730 energy(sigma->0) = 3357.68057697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.8706218E+02 (-0.7257458E+01)
number of electron 170.0000159 magnetization
augmentation part 52.1557101 magnetization
Broyden mixing:
rms(total) = 0.16277E+02 rms(broyden)= 0.16276E+02
rms(prec ) = 0.16525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7867
1.6321 1.6321 1.3957 1.3957 1.3105 1.3105 0.7293 0.7293 0.5299 0.5299
0.4562 0.4562 0.3519 0.2248 0.2248 0.2646 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37377.72897935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.34461500
PAW double counting = 45571382.84613594-45571851.93394983
entropy T*S EENTRO = -0.01130343
eigenvalues EBANDS = -2838.03232014
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3444.74215849 eV
energy without entropy = 3444.75346192 energy(sigma->0) = 3444.74592630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.5721928E+01 (-0.3742581E+01)
number of electron 170.0000110 magnetization
augmentation part 52.2359617 magnetization
Broyden mixing:
rms(total) = 0.11705E+02 rms(broyden)= 0.11704E+02
rms(prec ) = 0.12235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7680
1.5345 1.5345 1.6858 1.4592 1.4592 0.8450 0.7198 0.7198 0.5531 0.5531
0.5776 0.4198 0.4198 0.4311 0.2655 0.2247 0.2247 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37399.49893625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 795.61623574
PAW double counting = 43889213.95476382-43889681.60986982
entropy T*S EENTRO = -0.05491663
eigenvalues EBANDS = -2811.20115081
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3450.46408636 eV
energy without entropy = 3450.51900298 energy(sigma->0) = 3450.48239190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2140039E+02 (-0.8313814E+00)
number of electron 170.0000112 magnetization
augmentation part 52.4679689 magnetization
Broyden mixing:
rms(total) = 0.10438E+02 rms(broyden)= 0.10438E+02
rms(prec ) = 0.11030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
1.4821 1.4821 1.6321 1.4430 1.4430 1.0113 0.7118 0.7118 0.5461 0.5461
0.5609 0.4583 0.4583 0.4143 0.2247 0.2247 0.2650 0.2039 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37449.10105278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 795.08225074
PAW double counting = 43416986.26635218-43417455.09028574
entropy T*S EENTRO = 0.02131003
eigenvalues EBANDS = -2781.37283507
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3429.06369966 eV
energy without entropy = 3429.04238963 energy(sigma->0) = 3429.05659632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.2541248E+01 (-0.1133795E+00)
number of electron 170.0000113 magnetization
augmentation part 52.4741673 magnetization
Broyden mixing:
rms(total) = 0.94712E+01 rms(broyden)= 0.94712E+01
rms(prec ) = 0.10141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7754
1.8254 1.6531 1.6531 1.3160 1.3160 1.0844 0.9089 0.9089 0.5616 0.5616
0.5439 0.5439 0.4665 0.4665 0.3911 0.3911 0.2247 0.2247 0.2657 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37457.79165695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 795.06552324
PAW double counting = 43203570.91964077-43204040.16427481
entropy T*S EENTRO = 0.02533453
eigenvalues EBANDS = -2774.79007552
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3426.52245157 eV
energy without entropy = 3426.49711704 energy(sigma->0) = 3426.51400672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.4891184E+01 (-0.7442538E+00)
number of electron 170.0000147 magnetization
augmentation part 52.5968115 magnetization
Broyden mixing:
rms(total) = 0.53957E+01 rms(broyden)= 0.53916E+01
rms(prec ) = 0.66208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7602
1.8275 1.8275 1.9181 1.2677 1.2677 1.0709 0.9490 0.9490 0.5632 0.5632
0.5192 0.5192 0.4494 0.4494 0.2247 0.2247 0.2942 0.2942 0.3241 0.2634
0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37405.34285828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.32627216
PAW double counting = 42601390.45414854-42601860.62732217
entropy T*S EENTRO = 0.03362336
eigenvalues EBANDS = -2819.68818832
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3431.41363559 eV
energy without entropy = 3431.38001223 energy(sigma->0) = 3431.40242780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.3544332E+01 (-0.9261441E-01)
number of electron 170.0000117 magnetization
augmentation part 52.6062589 magnetization
Broyden mixing:
rms(total) = 0.49286E+01 rms(broyden)= 0.49281E+01
rms(prec ) = 0.62102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7677
1.9806 1.9806 1.9707 1.3140 1.3140 0.9771 0.9771 0.9896 0.6136 0.6136
0.5110 0.5110 0.4636 0.4636 0.3576 0.3576 0.2896 0.2896 0.2247 0.2247
0.2656 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37406.13547330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.20220852
PAW double counting = 42597542.00155257-42598012.38319320
entropy T*S EENTRO = -0.07254951
eigenvalues EBANDS = -2814.91253747
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3434.95796791 eV
energy without entropy = 3435.03051742 energy(sigma->0) = 3434.98215108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.3007276E+01 (-0.1328050E+00)
number of electron 170.0000126 magnetization
augmentation part 52.7861993 magnetization
Broyden mixing:
rms(total) = 0.45161E+01 rms(broyden)= 0.45145E+01
rms(prec ) = 0.56133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8246
2.3009 2.3009 1.8148 1.4341 1.4341 1.3458 1.3458 0.7487 0.7487 0.5916
0.5916 0.5917 0.5917 0.4716 0.4716 0.3934 0.2905 0.2905 0.2247 0.2247
0.2658 0.2934 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37418.28851463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.12171269
PAW double counting = 42325489.37831974-42325960.45630331
entropy T*S EENTRO = -0.03749025
eigenvalues EBANDS = -2805.02499262
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3431.95069192 eV
energy without entropy = 3431.98818217 energy(sigma->0) = 3431.96318867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.9441676E+01 (-0.1414710E+01)
number of electron 170.0000166 magnetization
augmentation part 52.2547128 magnetization
Broyden mixing:
rms(total) = 0.54821E+01 rms(broyden)= 0.54794E+01
rms(prec ) = 0.64275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
2.2288 2.2288 1.8853 1.4530 1.4530 1.2725 1.2725 0.7330 0.7330 0.7861
0.5662 0.5662 0.4768 0.4768 0.4908 0.4713 0.2725 0.2725 0.2247 0.2247
0.3058 0.3058 0.2656 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37421.16041191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.99015204
PAW double counting = 41348818.36050725-41349290.25975819
entropy T*S EENTRO = -0.01446947
eigenvalues EBANDS = -2792.78161168
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3441.39236836 eV
energy without entropy = 3441.40683782 energy(sigma->0) = 3441.39719151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.5086048E+01 (-0.1341065E+01)
number of electron 170.0000154 magnetization
augmentation part 52.8725130 magnetization
Broyden mixing:
rms(total) = 0.57643E+01 rms(broyden)= 0.57622E+01
rms(prec ) = 0.63844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7627
2.1507 2.1507 1.7053 1.4559 1.4559 1.2757 1.2757 0.9352 0.7232 0.7232
0.5715 0.5715 0.5229 0.4757 0.4757 0.4426 0.2716 0.2716 0.2998 0.2998
0.2656 0.2247 0.2247 0.2003 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37458.18486733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.58878855
PAW double counting = 41101403.34020858-41101876.36676124
entropy T*S EENTRO = 0.00640865
eigenvalues EBANDS = -2759.33541719
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3436.30632033 eV
energy without entropy = 3436.29991168 energy(sigma->0) = 3436.30418412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) : 0.2337861E+00 (-0.1873869E-01)
number of electron 170.0000154 magnetization
augmentation part 52.8819263 magnetization
Broyden mixing:
rms(total) = 0.56335E+01 rms(broyden)= 0.56334E+01
rms(prec ) = 0.62708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7513
1.9775 1.9775 1.4789 1.4789 1.6096 1.2584 1.2584 0.9223 0.7022 0.7022
0.5552 0.5552 0.5195 0.5195 0.4761 0.4761 0.4803 0.4803 0.2790 0.2790
0.2247 0.2247 0.3167 0.3167 0.2658 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37461.84118755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.74524160
PAW double counting = 41130963.77091084-41131436.63854532
entropy T*S EENTRO = 0.01054523
eigenvalues EBANDS = -2755.76481871
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3436.54010640 eV
energy without entropy = 3436.52956117 energy(sigma->0) = 3436.53659132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.1130978E+02 (-0.1581697E+00)
number of electron 170.0000147 magnetization
augmentation part 52.8824027 magnetization
Broyden mixing:
rms(total) = 0.45433E+01 rms(broyden)= 0.45432E+01
rms(prec ) = 0.52484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7877
2.0287 2.0287 1.5680 1.5680 1.7695 1.1127 1.1127 1.1502 1.1502 0.7710
0.7710 0.8111 0.5306 0.5306 0.4683 0.4683 0.4784 0.4784 0.2791 0.2791
0.3528 0.3528 0.2247 0.2247 0.2661 0.2909 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37449.59119098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 794.15557747
PAW double counting = 41442789.80600194-41443262.32471999
entropy T*S EENTRO = -0.01347201
eigenvalues EBANDS = -2757.44027468
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3447.84988205 eV
energy without entropy = 3447.86335407 energy(sigma->0) = 3447.85437272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.2766438E+02 (-0.9697795E+00)
number of electron 170.0000142 magnetization
augmentation part 52.8026044 magnetization
Broyden mixing:
rms(total) = 0.40868E+01 rms(broyden)= 0.40861E+01
rms(prec ) = 0.45968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
2.0315 2.0315 1.5519 1.5519 1.7004 1.0843 1.0843 1.1371 1.1371 0.9030
0.7683 0.7683 0.5293 0.5293 0.4691 0.4691 0.4752 0.4752 0.2792 0.2792
0.3558 0.3558 0.2247 0.2247 0.2661 0.2954 0.2002 0.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37377.86311997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 794.33696619
PAW double counting = 41497932.28663547-41498404.11135546
entropy T*S EENTRO = 0.00191243
eigenvalues EBANDS = -2802.39473363
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3475.51426533 eV
energy without entropy = 3475.51235290 energy(sigma->0) = 3475.51362785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.4144289E+01 (-0.1305749E+00)
number of electron 170.0000141 magnetization
augmentation part 52.7948320 magnetization
Broyden mixing:
rms(total) = 0.39228E+01 rms(broyden)= 0.39228E+01
rms(prec ) = 0.44161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
2.1321 2.1321 2.0008 1.6204 1.6204 1.0811 1.0811 1.1641 1.1641 0.7890
0.7890 0.7299 0.4531 0.4531 0.5298 0.5298 0.4713 0.4713 0.4786 0.4786
0.2797 0.2797 0.2247 0.2247 0.3545 0.3545 0.2660 0.3010 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37368.92579282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 794.43452399
PAW double counting = 41544509.26763120-41544980.95395768
entropy T*S EENTRO = 0.00749196
eigenvalues EBANDS = -2807.42930257
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3479.65855437 eV
energy without entropy = 3479.65106241 energy(sigma->0) = 3479.65605705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.4222370E+01 (-0.7141738E-01)
number of electron 170.0000134 magnetization
augmentation part 52.7973192 magnetization
Broyden mixing:
rms(total) = 0.34889E+01 rms(broyden)= 0.34888E+01
rms(prec ) = 0.40041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
2.1902 2.1902 2.0695 1.6412 1.6412 1.1083 1.1083 1.1635 1.1635 0.7925
0.7925 0.6955 0.4879 0.4879 0.5285 0.5285 0.4706 0.4706 0.4764 0.4764
0.2796 0.2796 0.2247 0.2247 0.3544 0.3544 0.2660 0.2979 0.2002 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37369.76405214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 794.68725598
PAW double counting = 41644102.92325389-41644574.89182926
entropy T*S EENTRO = 0.00663823
eigenvalues EBANDS = -2802.33830237
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3483.88092463 eV
energy without entropy = 3483.87428640 energy(sigma->0) = 3483.87871188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.1314796E+01 (-0.5996523E-02)
number of electron 170.0000136 magnetization
augmentation part 52.7817356 magnetization
Broyden mixing:
rms(total) = 0.34606E+01 rms(broyden)= 0.34606E+01
rms(prec ) = 0.39674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8242
2.3793 2.3793 1.9481 1.9481 1.9226 1.2961 1.2961 1.1217 1.1217 0.9872
0.8130 0.8130 0.6429 0.6429 0.5016 0.5016 0.4755 0.4755 0.4805 0.4805
0.4137 0.4137 0.2796 0.2796 0.2247 0.2247 0.3550 0.3550 0.2660 0.3103
0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37368.29956842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 794.72702913
PAW double counting = 41654155.84524217-41654627.91343820
entropy T*S EENTRO = -0.00433650
eigenvalues EBANDS = -2802.41716764
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3485.19572084 eV
energy without entropy = 3485.20005734 energy(sigma->0) = 3485.19716634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.1192277E+02 (-0.2993883E+00)
number of electron 170.0000157 magnetization
augmentation part 52.7734687 magnetization
Broyden mixing:
rms(total) = 0.29659E+01 rms(broyden)= 0.29614E+01
rms(prec ) = 0.34130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7932
2.3332 2.3332 1.9325 1.9325 1.6081 1.2947 1.2947 1.1552 1.1552 1.1306
0.8144 0.8144 0.6458 0.6458 0.4946 0.4946 0.4754 0.4754 0.4737 0.4737
0.4030 0.4030 0.2797 0.2797 0.2247 0.2247 0.3553 0.3553 0.2660 0.3075
0.2002 0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 25564.41746321
-Hartree energ DENC = -37385.50280156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.01890944
PAW double counting = 41597203.70396955-41597675.68961894
entropy T*S EENTRO = -0.08299930
eigenvalues EBANDS = -2774.58692619
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3497.11849332 eV
energy without entropy = 3497.20149262 energy(sigma->0) = 3497.14615975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------