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 2024.02.22 22:47:16
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 102
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.001 -0.001 8*0 -0.019 -0.028 -0.001 8*0 -0.001 2*0 -0.001 16*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.77 0.75 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.608 0.474- 11 1.92 13 1.96 2 2.11
2 0.342 0.665 0.485- 40 1.09 9 1.51 10 1.52 1 2.11
3 0.508 0.738 0.321- 14 1.08 16 1.10 15 1.11 13 1.43
4 0.550 0.582 0.281- 17 1.06 19 1.06 18 1.07 13 1.64
5 0.572 0.667 0.675- 20 1.08 21 1.08 22 1.10 12 1.48
6 0.507 0.517 0.702- 24 1.11 23 1.11 25 1.19 12 1.48
7 0.568 0.426 0.476- 28 1.07 26 1.09 27 1.11 11 1.52
8 0.403 0.419 0.425- 30 1.04 31 1.05 29 1.07 11 1.71
9 0.300 0.623 0.566- 33 1.10 32 1.10 34 1.10 2 1.51
10 0.280 0.659 0.405- 36 1.10 35 1.10 37 1.11 2 1.52
11 0.482 0.481 0.478- 7 1.52 8 1.71 1 1.92
12 0.561 0.575 0.643- 5 1.48 6 1.48
13 0.516 0.651 0.359- 3 1.43 4 1.64 1 1.96
14 0.485 0.778 0.375- 3 1.08
15 0.458 0.736 0.266- 3 1.11
16 0.571 0.765 0.295- 3 1.10
17 0.525 0.613 0.222- 4 1.06
18 0.536 0.513 0.267- 4 1.07
19 0.620 0.585 0.270- 4 1.06
20 0.581 0.696 0.610- 5 1.08
21 0.634 0.671 0.713- 5 1.08
22 0.517 0.696 0.713- 5 1.10
23 0.552 0.476 0.743- 6 1.11
24 0.474 0.472 0.654- 6 1.11
25 0.450 0.550 0.747- 6 1.19
26 0.614 0.448 0.424- 7 1.09
27 0.556 0.354 0.465- 7 1.11
28 0.598 0.434 0.540- 7 1.07
29 0.444 0.380 0.381- 8 1.07
30 0.358 0.449 0.382- 8 1.04
31 0.366 0.373 0.462- 8 1.05
32 0.236 0.657 0.579- 9 1.10
33 0.344 0.631 0.624- 9 1.10
34 0.288 0.551 0.556- 9 1.10
35 0.263 0.589 0.390- 10 1.10
36 0.310 0.690 0.346- 10 1.10
37 0.217 0.696 0.420- 10 1.11
38 0.629 0.664 0.471- 41 0.95
39 0.679 0.575 0.619-
40 0.357 0.735 0.497- 2 1.09
41 0.688 0.672 0.449- 38 0.95
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.470094510 0.608213430 0.473885430
0.341576700 0.664513450 0.484655570
0.508377130 0.737700830 0.320536170
0.550157910 0.582026900 0.281003990
0.572393700 0.667334010 0.675206510
0.506539150 0.517239930 0.702150170
0.567722550 0.426355560 0.476241800
0.402916890 0.419134610 0.424690780
0.299982190 0.623140220 0.566258970
0.279899520 0.659206850 0.404786130
0.482149030 0.481045410 0.478267050
0.560919420 0.575035450 0.643109310
0.515952340 0.650770610 0.359269600
0.484822070 0.777928770 0.375372130
0.458155660 0.735802140 0.266154290
0.571446100 0.764637070 0.294847580
0.525385030 0.613293230 0.222485080
0.536458130 0.513088190 0.267429530
0.620226460 0.584543460 0.270184640
0.580748190 0.696204330 0.609795310
0.634074100 0.670955330 0.712700050
0.516687300 0.695520000 0.713217950
0.551787830 0.475649190 0.743399100
0.474135830 0.471659650 0.653887150
0.449765560 0.550236310 0.747134320
0.613872830 0.448194600 0.424337940
0.556437530 0.354003440 0.465294100
0.598191490 0.434204900 0.540337470
0.443880830 0.380391510 0.380659430
0.358252170 0.449332460 0.381545600
0.365938520 0.372501740 0.461872050
0.236419980 0.657322170 0.578511210
0.344395200 0.630794970 0.623863530
0.288179220 0.551307560 0.556158660
0.263206220 0.589373080 0.389778200
0.310051140 0.690120310 0.345834760
0.217365830 0.695833540 0.419867960
0.628728490 0.664330430 0.471099770
0.678763720 0.574879470 0.619418900
0.356612440 0.734753670 0.497457500
0.687577550 0.671684830 0.449258470
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 72
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 9 3 27 1
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 102; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-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 = 118.71 12.01 14.00 1.00 16.00
Ionic Valenz
ZVAL = 14.00 4.00 5.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.75 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 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 = 0.35E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 82.32 555.50
Fermi-wavevector in a.u.,A,eV,Ry = 0.503183 0.950877 3.444896 0.253193
Thomas-Fermi vector in A = 1.512574
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 23
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.47009451 0.60821343 0.47388543
0.34157670 0.66451345 0.48465557
0.50837713 0.73770083 0.32053617
0.55015791 0.58202690 0.28100399
0.57239370 0.66733401 0.67520651
0.50653915 0.51723993 0.70215017
0.56772255 0.42635556 0.47624180
0.40291689 0.41913461 0.42469078
0.29998219 0.62314022 0.56625897
0.27989952 0.65920685 0.40478613
0.48214903 0.48104541 0.47826705
0.56091942 0.57503545 0.64310931
0.51595234 0.65077061 0.35926960
0.48482207 0.77792877 0.37537213
0.45815566 0.73580214 0.26615429
0.57144610 0.76463707 0.29484758
0.52538503 0.61329323 0.22248508
0.53645813 0.51308819 0.26742953
0.62022646 0.58454346 0.27018464
0.58074819 0.69620433 0.60979531
0.63407410 0.67095533 0.71270005
0.51668730 0.69552000 0.71321795
0.55178783 0.47564919 0.74339910
0.47413583 0.47165965 0.65388715
0.44976556 0.55023631 0.74713432
0.61387283 0.44819460 0.42433794
0.55643753 0.35400344 0.46529410
0.59819149 0.43420490 0.54033747
0.44388083 0.38039151 0.38065943
0.35825217 0.44933246 0.38154560
0.36593852 0.37250174 0.46187205
0.23641998 0.65732217 0.57851121
0.34439520 0.63079497 0.62386353
0.28817922 0.55130756 0.55615866
0.26320622 0.58937308 0.38977820
0.31005114 0.69012031 0.34583476
0.21736583 0.69583354 0.41986796
0.62872849 0.66433043 0.47109977
0.67876372 0.57487947 0.61941890
0.35661244 0.73475367 0.49745750
0.68757755 0.67168483 0.44925847
position of ions in cartesian coordinates (Angst):
7.05141765 9.12320145 7.10828145
5.12365050 9.96770175 7.26983355
7.62565695 11.06551245 4.80804255
8.25236865 8.73040350 4.21505985
8.58590550 10.01001015 10.12809765
7.59808725 7.75859895 10.53225255
8.51583825 6.39533340 7.14362700
6.04375335 6.28701915 6.37036170
4.49973285 9.34710330 8.49388455
4.19849280 9.88810275 6.07179195
7.23223545 7.21568115 7.17400575
8.41379130 8.62553175 9.64663965
7.73928510 9.76155915 5.38904400
7.27233105 11.66893155 5.63058195
6.87233490 11.03703210 3.99231435
8.57169150 11.46955605 4.42271370
7.88077545 9.19939845 3.33727620
8.04687195 7.69632285 4.01144295
9.30339690 8.76815190 4.05276960
8.71122285 10.44306495 9.14692965
9.51111150 10.06432995 10.69050075
7.75030950 10.43280000 10.69826925
8.27681745 7.13473785 11.15098650
7.11203745 7.07489475 9.80830725
6.74648340 8.25354465 11.20701480
9.20809245 6.72291900 6.36506910
8.34656295 5.31005160 6.97941150
8.97287235 6.51307350 8.10506205
6.65821245 5.70587265 5.70989145
5.37378255 6.73998690 5.72318400
5.48907780 5.58752610 6.92808075
3.54629970 9.85983255 8.67766815
5.16592800 9.46192455 9.35795295
4.32268830 8.26961340 8.34237990
3.94809330 8.84059620 5.84667300
4.65076710 10.35180465 5.18752140
3.26048745 10.43750310 6.29801940
9.43092735 9.96495645 7.06649655
10.18145580 8.62319205 9.29128350
5.34918660 11.02130505 7.46186250
10.31366325 10.07527245 6.73887705
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 319264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5286. kBytes
fftplans : 48860. kBytes
grid : 186455. kBytes
one-center: 1275. kBytes
wavefun : 47388. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 98.0000000 magnetization -0.0500000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2763
Maximum index for augmentation-charges 2172 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.5558034E+03 (-0.2813906E+04)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -10710.54692557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.06620880
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = -0.02867952
eigenvalues EBANDS = -863.77771333
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 555.80335535 eV
energy without entropy = 555.83203487 energy(sigma->0) = 555.81291519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.5779035E+03 (-0.5517871E+03)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -10710.54692557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.06620880
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.00837362
eigenvalues EBANDS = -1441.71831257
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.10019076 eV
energy without entropy = -22.10856437 energy(sigma->0) = -22.10298196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) :-0.1932591E+03 (-0.1909424E+03)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -10710.54692557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.06620880
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01252307
eigenvalues EBANDS = -1634.98153100
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.35925974 eV
energy without entropy = -215.37178281 energy(sigma->0) = -215.36343409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1593050E+02 (-0.1585268E+02)
number of electron 98.0000000 magnetization -0.0500000
augmentation part 98.0000000 magnetization -0.0500000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -10710.54692557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.06620880
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01201287
eigenvalues EBANDS = -1650.91152533
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -231.28976426 eV
energy without entropy = -231.30177713 energy(sigma->0) = -231.29376855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.4295220E+00 (-0.4291386E+00)
number of electron 97.9999995 magnetization -0.0442569
augmentation part 10.8970821 magnetization -0.0232479
Broyden mixing:
rms(total) = 0.26596E+01 rms(broyden)= 0.26573E+01
rms(prec ) = 0.31589E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -10710.54692557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.06620880
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01203816
eigenvalues EBANDS = -1651.34107263
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -231.71928627 eV
energy without entropy = -231.73132443 energy(sigma->0) = -231.72329899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.2223545E+02 (-0.6719472E+01)
number of electron 98.0000007 magnetization -0.0389197
augmentation part 9.9371898 magnetization -0.0247401
Broyden mixing:
rms(total) = 0.16951E+01 rms(broyden)= 0.16921E+01
rms(prec ) = 0.19548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8205
0.8205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -10892.32593209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.63566162
PAW double counting = 5081.64238387 -5129.34573826
entropy T*S EENTRO = -0.03524241
eigenvalues EBANDS = -1458.11244140
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.48383263 eV
energy without entropy = -209.44859022 energy(sigma->0) = -209.47208516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.4476293E+00 (-0.7125572E+01)
number of electron 97.9999992 magnetization -0.0327064
augmentation part 10.3071435 magnetization -0.0183570
Broyden mixing:
rms(total) = 0.11016E+01 rms(broyden)= 0.10986E+01
rms(prec ) = 0.12893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
1.4726 0.5225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -10934.49816126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.68225816
PAW double counting = 6005.68401372 -6055.63752556
entropy T*S EENTRO = 0.02371814
eigenvalues EBANDS = -1415.34798257
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.03620333 eV
energy without entropy = -209.05992146 energy(sigma->0) = -209.04410937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) : 0.2934045E+01 (-0.4776808E+00)
number of electron 97.9999990 magnetization -0.0223113
augmentation part 10.2114396 magnetization -0.0190114
Broyden mixing:
rms(total) = 0.63187E+00 rms(broyden)= 0.63166E+00
rms(prec ) = 0.76117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.9408 1.0204 0.6066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -10994.25884071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45409799
PAW double counting = 7026.10355651 -7078.06078083
entropy T*S EENTRO = 0.01400464
eigenvalues EBANDS = -1354.41167222
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.10215857 eV
energy without entropy = -206.11616321 energy(sigma->0) = -206.10682678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) : 0.5743706E+00 (-0.8287597E+00)
number of electron 97.9999993 magnetization -0.0171221
augmentation part 9.8340095 magnetization -0.0156267
Broyden mixing:
rms(total) = 0.89210E+00 rms(broyden)= 0.88971E+00
rms(prec ) = 0.11098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
2.0700 1.3573 0.5969 0.5969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11038.38428743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92365581
PAW double counting = 7783.82662053 -7836.82226513
entropy T*S EENTRO = -0.07167274
eigenvalues EBANDS = -1311.05731506
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.52778798 eV
energy without entropy = -205.45611524 energy(sigma->0) = -205.50389707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1032351E+00 (-0.2118229E+01)
number of electron 97.9999992 magnetization -0.0140116
augmentation part 10.1747672 magnetization -0.0088132
Broyden mixing:
rms(total) = 0.42246E+00 rms(broyden)= 0.41905E+00
rms(prec ) = 0.55335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
2.2516 1.3577 0.8101 0.5529 0.5529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11046.10987560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97110841
PAW double counting = 7967.65842142 -8021.40330852
entropy T*S EENTRO = 0.02476109
eigenvalues EBANDS = -1302.82960590
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.63102304 eV
energy without entropy = -205.65578413 energy(sigma->0) = -205.63927674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.5525235E+00 (-0.8422360E-01)
number of electron 97.9999992 magnetization -0.0112547
augmentation part 10.1311991 magnetization -0.0094815
Broyden mixing:
rms(total) = 0.21007E+00 rms(broyden)= 0.21002E+00
rms(prec ) = 0.29652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
2.2292 1.4550 0.7453 0.7453 0.5613 0.5613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11059.30177640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51665889
PAW double counting = 8060.65504765 -8114.33619376
entropy T*S EENTRO = 0.02329345
eigenvalues EBANDS = -1289.69300540
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.07849953 eV
energy without entropy = -205.10179298 energy(sigma->0) = -205.08626401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.9511018E-01 (-0.3915945E-01)
number of electron 97.9999994 magnetization -0.0101293
augmentation part 10.0951488 magnetization -0.0042157
Broyden mixing:
rms(total) = 0.86347E-01 rms(broyden)= 0.85654E-01
rms(prec ) = 0.14266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
2.1874 1.5387 0.7573 0.7573 0.6046 0.6046 0.5509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11065.54648602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62845248
PAW double counting = 8056.17911368 -8109.71667665
entropy T*S EENTRO = 0.02144004
eigenvalues EBANDS = -1283.60670893
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.98338935 eV
energy without entropy = -205.00482939 energy(sigma->0) = -204.99053603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1044057E-02 (-0.8938598E-02)
number of electron 97.9999993 magnetization -0.0184868
augmentation part 10.1147577 magnetization 0.0089983
Broyden mixing:
rms(total) = 0.14113E+00 rms(broyden)= 0.14110E+00
rms(prec ) = 0.20011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
2.0820 1.6766 0.9020 0.9020 0.7513 0.7513 0.5677 0.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11070.75367007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63472576
PAW double counting = 8028.23963339 -8081.64896121
entropy T*S EENTRO = 0.01979174
eigenvalues EBANDS = -1278.53134095
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.98234529 eV
energy without entropy = -205.00213703 energy(sigma->0) = -204.98894254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) : 0.4964668E-01 (-0.8588666E-01)
number of electron 97.9999997 magnetization -0.0187469
augmentation part 10.0167069 magnetization 0.1148181
Broyden mixing:
rms(total) = 0.23675E+00 rms(broyden)= 0.23495E+00
rms(prec ) = 0.28867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
2.0637 2.0637 0.9620 0.9620 0.7587 0.7587 0.5703 0.5703 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11084.91788739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86620246
PAW double counting = 7991.63425559 -8044.83787609
entropy T*S EENTRO = 0.00323162
eigenvalues EBANDS = -1264.73810085
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.93269861 eV
energy without entropy = -204.93593024 energy(sigma->0) = -204.93377582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.7876061E-02 (-0.1645106E-02)
number of electron 97.9999997 magnetization -0.0191815
augmentation part 10.0157973 magnetization 0.1116288
Broyden mixing:
rms(total) = 0.23405E+00 rms(broyden)= 0.23399E+00
rms(prec ) = 0.28695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8984
2.0461 2.0461 0.9702 0.9702 0.7482 0.7482 0.5700 0.5700 0.2953 0.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11084.87229463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.87097806
PAW double counting = 7991.85126872 -8045.05734348
entropy T*S EENTRO = 0.00358424
eigenvalues EBANDS = -1264.77849151
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.92482255 eV
energy without entropy = -204.92840679 energy(sigma->0) = -204.92601730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.3988920E-02 (-0.7209046E-04)
number of electron 97.9999997 magnetization -0.0145323
augmentation part 10.0148939 magnetization 0.1209918
Broyden mixing:
rms(total) = 0.23709E+00 rms(broyden)= 0.23708E+00
rms(prec ) = 0.29080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
1.9903 1.9903 1.0321 1.0321 0.7905 0.7905 0.5716 0.5716 0.5359 0.2241
0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11084.97767308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.87078691
PAW double counting = 7988.41987614 -8041.62627639
entropy T*S EENTRO = 0.00234799
eigenvalues EBANDS = -1264.66737124
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.92083363 eV
energy without entropy = -204.92318162 energy(sigma->0) = -204.92161629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4286330E-03 (-0.3296097E-02)
number of electron 97.9999997 magnetization -0.0154552
augmentation part 10.0109191 magnetization 0.1112935
Broyden mixing:
rms(total) = 0.23962E+00 rms(broyden)= 0.23945E+00
rms(prec ) = 0.29739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8540
2.0083 2.0083 1.0677 1.0677 0.7852 0.7852 0.5703 0.5703 0.4396 0.4396
0.2530 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11085.70348990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89399520
PAW double counting = 7997.50914035 -8050.72446203
entropy T*S EENTRO = 0.00145878
eigenvalues EBANDS = -1263.95452345
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.92040500 eV
energy without entropy = -204.92186378 energy(sigma->0) = -204.92089126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) : 0.4639407E-02 (-0.1309286E-02)
number of electron 97.9999997 magnetization -0.0523518
augmentation part 10.0210514 magnetization 0.0624582
Broyden mixing:
rms(total) = 0.20074E+00 rms(broyden)= 0.20065E+00
rms(prec ) = 0.24985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
2.1157 2.1157 0.5583 1.0984 1.0984 0.7707 0.7707 0.7738 0.7738 0.5611
0.5611 0.3042 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11085.90042169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88872513
PAW double counting = 7996.07109765 -8049.29407655
entropy T*S EENTRO = 0.00579550
eigenvalues EBANDS = -1263.74436167
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.91576559 eV
energy without entropy = -204.92156109 energy(sigma->0) = -204.91769743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.8348229E-02 (-0.1359518E-01)
number of electron 97.9999994 magnetization -0.0760656
augmentation part 10.0384441 magnetization 0.0839090
Broyden mixing:
rms(total) = 0.12136E+00 rms(broyden)= 0.12075E+00
rms(prec ) = 0.15799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
2.1203 2.1203 1.1094 1.1094 0.5732 1.2211 0.8462 0.7734 0.7734 0.5700
0.5700 0.3931 0.3080 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11091.25866502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90458355
PAW double counting = 7945.23178213 -7998.50274054
entropy T*S EENTRO = -0.01647960
eigenvalues EBANDS = -1258.32337394
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.90741736 eV
energy without entropy = -204.89093776 energy(sigma->0) = -204.90192416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.9053782E-02 (-0.1605864E-01)
number of electron 97.9999995 magnetization -0.0760784
augmentation part 10.0942040 magnetization -0.0246746
Broyden mixing:
rms(total) = 0.14935E+00 rms(broyden)= 0.14845E+00
rms(prec ) = 0.16480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
2.2187 2.2187 1.2208 1.2208 0.5750 1.1678 0.8884 0.8007 0.8007 0.5701
0.5701 0.5871 0.3131 0.3131 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11093.37326400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89121351
PAW double counting = 7933.39145473 -7986.70395181
entropy T*S EENTRO = 0.01953676
eigenvalues EBANDS = -1256.19893638
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.91647115 eV
energy without entropy = -204.93600791 energy(sigma->0) = -204.92298340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.2373774E-01 (-0.2358254E-02)
number of electron 97.9999995 magnetization -0.0671915
augmentation part 10.1102085 magnetization -0.0505322
Broyden mixing:
rms(total) = 0.18587E+00 rms(broyden)= 0.18570E+00
rms(prec ) = 0.21727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
2.4322 2.4322 1.2620 1.2620 0.5748 1.1929 0.9177 0.9177 0.9038 0.5714
0.5714 0.6014 0.6014 0.4882 0.3122 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11094.03547804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88176410
PAW double counting = 7934.06586813 -7987.39091178
entropy T*S EENTRO = 0.03180845
eigenvalues EBANDS = -1255.55073580
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94020889 eV
energy without entropy = -204.97201734 energy(sigma->0) = -204.95081170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.2692330E-02 (-0.2833222E-02)
number of electron 97.9999996 magnetization -0.0630979
augmentation part 10.1013669 magnetization -0.0378051
Broyden mixing:
rms(total) = 0.13162E+00 rms(broyden)= 0.13158E+00
rms(prec ) = 0.15759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0235
3.0201 2.7062 1.7253 1.5454 0.5743 1.0081 1.0081 0.8675 0.8675 0.6975
0.6975 0.5676 0.5676 0.5278 0.3122 0.3122 0.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11097.43813755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92601860
PAW double counting = 7938.94827895 -7992.26079317
entropy T*S EENTRO = 0.04096271
eigenvalues EBANDS = -1252.21670681
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94290122 eV
energy without entropy = -204.98386393 energy(sigma->0) = -204.95655546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.5198761E-02 (-0.3809510E-02)
number of electron 97.9999996 magnetization -0.0659355
augmentation part 10.0837655 magnetization -0.0031941
Broyden mixing:
rms(total) = 0.71994E-01 rms(broyden)= 0.71770E-01
rms(prec ) = 0.82249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9846
3.2238 2.6408 1.7037 1.6035 0.5742 1.0066 1.0066 0.8306 0.8306 0.6739
0.6739 0.5629 0.5629 0.4780 0.3125 0.3125 0.3626 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11100.80727831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96502953
PAW double counting = 7937.12597753 -7990.41489630
entropy T*S EENTRO = 0.03690371
eigenvalues EBANDS = -1248.90091467
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.93770246 eV
energy without entropy = -204.97460617 energy(sigma->0) = -204.95000370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2511753E-02 (-0.1219112E-02)
number of electron 97.9999996 magnetization -0.0665831
augmentation part 10.0796310 magnetization 0.0094245
Broyden mixing:
rms(total) = 0.60552E-01 rms(broyden)= 0.60331E-01
rms(prec ) = 0.67082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9572
3.2750 2.6073 1.7688 1.5430 0.5743 0.9961 0.9961 0.8293 0.8293 0.6884
0.6884 0.5616 0.5616 0.3123 0.3123 0.4792 0.4792 0.4444 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11101.53057178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96443002
PAW double counting = 7936.37992517 -7989.65042228
entropy T*S EENTRO = 0.03240627
eigenvalues EBANDS = -1248.19345765
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94021421 eV
energy without entropy = -204.97262048 energy(sigma->0) = -204.95101630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.1558854E-02 (-0.5498642E-03)
number of electron 97.9999995 magnetization -0.0713327
augmentation part 10.0750307 magnetization 0.0041329
Broyden mixing:
rms(total) = 0.51981E-01 rms(broyden)= 0.51798E-01
rms(prec ) = 0.55908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
4.0901 1.6079 2.2411 2.2411 0.5739 1.3173 0.9521 0.9521 1.0132 1.0132
0.8002 0.8002 0.6892 0.6892 0.5698 0.5698 0.5465 0.3123 0.3123 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11101.76523931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96676007
PAW double counting = 7939.34026849 -7992.60624667
entropy T*S EENTRO = 0.03031243
eigenvalues EBANDS = -1247.96510412
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94177307 eV
energy without entropy = -204.97208549 energy(sigma->0) = -204.95187721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.3885124E-02 (-0.5142134E-03)
number of electron 97.9999996 magnetization -0.0698650
augmentation part 10.0672398 magnetization 0.0556178
Broyden mixing:
rms(total) = 0.60261E-01 rms(broyden)= 0.60110E-01
rms(prec ) = 0.65512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0390
4.1027 1.6573 2.2436 2.2436 1.3209 0.5739 0.9501 0.9501 1.0155 1.0155
0.8009 0.8009 0.6896 0.6896 0.5698 0.5698 0.5455 0.3123 0.3123 0.4142
0.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11101.75690121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96279007
PAW double counting = 7932.80997753 -7986.06838162
entropy T*S EENTRO = 0.02103363
eigenvalues EBANDS = -1247.97165262
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94565819 eV
energy without entropy = -204.96669182 energy(sigma->0) = -204.95266940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) : 0.1528794E-02 (-0.5025933E-04)
number of electron 97.9999996 magnetization -0.0628055
augmentation part 10.0668119 magnetization 0.0590924
Broyden mixing:
rms(total) = 0.60193E-01 rms(broyden)= 0.60187E-01
rms(prec ) = 0.65723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0103
4.1151 2.2434 2.2434 1.4835 1.3175 0.5739 0.9575 0.9575 1.0152 1.0152
0.8080 0.8080 0.6897 0.6897 0.5697 0.5697 0.5444 0.3123 0.3123 0.4147
0.3483 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11101.78506305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96467258
PAW double counting = 7932.86659566 -7986.12454037
entropy T*S EENTRO = 0.02132334
eigenvalues EBANDS = -1247.94459360
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94412940 eV
energy without entropy = -204.96545273 energy(sigma->0) = -204.95123717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.6342682E-03 (-0.4707335E-03)
number of electron 97.9999995 magnetization -0.0490383
augmentation part 10.0659622 magnetization 0.0589298
Broyden mixing:
rms(total) = 0.60214E-01 rms(broyden)= 0.60142E-01
rms(prec ) = 0.65942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0373
4.1211 2.1002 2.2378 2.2378 1.3185 0.5739 0.9430 0.9430 1.0122 1.0122
0.6390 0.6390 0.8083 0.8083 0.6872 0.6872 0.5697 0.5697 0.5432 0.3123
0.3123 0.4164 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11101.98307496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96692514
PAW double counting = 7932.02353161 -7985.28173107
entropy T*S EENTRO = 0.02286346
eigenvalues EBANDS = -1247.75075388
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94476366 eV
energy without entropy = -204.96762712 energy(sigma->0) = -204.95238482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.2139016E-03 (-0.7270283E-03)
number of electron 97.9999995 magnetization -0.0345063
augmentation part 10.0641850 magnetization 0.0482067
Broyden mixing:
rms(total) = 0.59592E-01 rms(broyden)= 0.59421E-01
rms(prec ) = 0.66062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
4.0143 2.5057 2.5057 2.2339 2.2339 0.5739 1.3163 0.9731 0.9731 1.0450
1.0450 0.7773 0.7773 0.7905 0.7905 0.5696 0.5696 0.6907 0.6907 0.3123
0.3123 0.5258 0.5258 0.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11102.16610536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97086968
PAW double counting = 7932.54606607 -7985.80402836
entropy T*S EENTRO = 0.02504604
eigenvalues EBANDS = -1247.57430167
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94497756 eV
energy without entropy = -204.97002361 energy(sigma->0) = -204.95332625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 261
total energy-change (2. order) : 0.3021924E-03 (-0.2047101E-03)
number of electron 97.9999995 magnetization 0.0077637
augmentation part 10.0642440 magnetization 0.0651899
Broyden mixing:
rms(total) = 0.56594E-01 rms(broyden)= 0.56503E-01
rms(prec ) = 0.63119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
4.0253 3.4183 3.4183 2.2566 2.2566 0.5739 0.9860 0.9860 1.2315 1.1125
1.1125 0.8866 0.8866 0.8702 0.8702 0.5694 0.5694 0.3123 0.3123 0.6988
0.6988 0.5543 0.5470 0.5470 0.4120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11102.21473248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97238626
PAW double counting = 7933.20423550 -7986.46178950
entropy T*S EENTRO = 0.02714752
eigenvalues EBANDS = -1247.52939872
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94467537 eV
energy without entropy = -204.97182289 energy(sigma->0) = -204.95372455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.3346483E-02 (-0.7698362E-03)
number of electron 97.9999995 magnetization 0.0462044
augmentation part 10.0622983 magnetization 0.0406852
Broyden mixing:
rms(total) = 0.52448E-01 rms(broyden)= 0.52146E-01
rms(prec ) = 0.60450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
4.0759 4.0759 4.0209 2.2564 2.2564 0.5739 0.9944 0.9944 1.1508 1.1508
1.1984 0.9501 0.9501 0.8831 0.8831 0.3123 0.3123 0.5693 0.5693 0.7027
0.7027 0.5843 0.5843 0.4118 0.5306 0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11102.53052767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98193388
PAW double counting = 7935.61917745 -7988.87374171
entropy T*S EENTRO = 0.02841484
eigenvalues EBANDS = -1247.22406173
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94132889 eV
energy without entropy = -204.96974373 energy(sigma->0) = -204.95080050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.2133044E-02 (-0.6067888E-03)
number of electron 97.9999994 magnetization 0.0514581
augmentation part 10.0649389 magnetization -0.0085402
Broyden mixing:
rms(total) = 0.43241E-01 rms(broyden)= 0.43030E-01
rms(prec ) = 0.49125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
4.2840 4.2840 4.3820 2.4314 0.5739 1.6198 1.3965 1.3965 1.0187 1.0187
1.3889 0.9642 0.9642 0.9207 0.9207 0.3123 0.3123 0.5694 0.5694 0.7074
0.7074 0.7137 0.7137 0.4119 0.5856 0.5475 0.5475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11102.71984322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98486007
PAW double counting = 7938.35224423 -7991.60326471
entropy T*S EENTRO = 0.02785298
eigenvalues EBANDS = -1247.03852125
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.93919585 eV
energy without entropy = -204.96704883 energy(sigma->0) = -204.94848017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) : 0.6323595E-03 (-0.3174603E-02)
number of electron 97.9999995 magnetization 0.0391472
augmentation part 10.0695117 magnetization -0.0356509
Broyden mixing:
rms(total) = 0.34542E-01 rms(broyden)= 0.33928E-01
rms(prec ) = 0.37173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
4.4974 4.4974 4.5555 2.3987 1.5352 1.5352 1.5318 1.5318 0.5739 1.0200
1.0200 0.9277 0.9277 0.9180 0.9180 0.3123 0.3123 0.7511 0.7511 0.5694
0.5694 0.6142 0.6142 0.6524 0.6111 0.6111 0.4119 0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11103.18699895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98368974
PAW double counting = 7944.67247783 -7997.91566216
entropy T*S EENTRO = 0.02439644
eigenvalues EBANDS = -1246.57394244
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.93856349 eV
energy without entropy = -204.96295992 energy(sigma->0) = -204.94669563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4668419E-02 (-0.8339877E-02)
number of electron 97.9999995 magnetization -0.0315907
augmentation part 10.0687216 magnetization -0.1159001
Broyden mixing:
rms(total) = 0.44899E-01 rms(broyden)= 0.43175E-01
rms(prec ) = 0.45754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
4.4168 4.4168 4.6059 2.4252 1.5307 1.5307 0.5739 1.4599 1.4599 1.0249
1.0249 0.9099 0.9099 0.9832 0.7813 0.7813 0.8760 0.8760 0.3123 0.3123
0.5694 0.5694 0.6934 0.6934 0.6101 0.6101 0.4119 0.5457 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11103.33550459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98325711
PAW double counting = 7952.41464774 -8005.65416463
entropy T*S EENTRO = 0.01729832
eigenvalues EBANDS = -1246.41690506
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.93389507 eV
energy without entropy = -204.95119338 energy(sigma->0) = -204.93966117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.4953361E-02 (-0.4085365E-02)
number of electron 97.9999996 magnetization -0.0385252
augmentation part 10.0730979 magnetization -0.0286818
Broyden mixing:
rms(total) = 0.47107E-01 rms(broyden)= 0.45564E-01
rms(prec ) = 0.48937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
4.9832 4.4447 4.4447 2.4492 1.6536 1.6536 0.5739 1.6280 1.0270 1.0270
1.3956 0.9302 0.9302 0.8155 0.8155 0.8390 0.8390 0.9225 0.3123 0.3123
0.5693 0.5693 0.6287 0.6287 0.6370 0.6370 0.6417 0.5613 0.5613 0.4119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11102.83940747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96532003
PAW double counting = 7947.96850501 -8001.21019318
entropy T*S EENTRO = 0.02319454
eigenvalues EBANDS = -1246.90374341
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.93884843 eV
energy without entropy = -204.96204297 energy(sigma->0) = -204.94657994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.9766853E-02 (-0.8582238E-03)
number of electron 97.9999995 magnetization -0.0223125
augmentation part 10.0671738 magnetization 0.0325521
Broyden mixing:
rms(total) = 0.43120E-01 rms(broyden)= 0.42399E-01
rms(prec ) = 0.48322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
5.0719 4.4024 4.4024 2.4444 1.7424 1.7424 1.5447 1.5447 0.5739 1.0283
1.0283 0.9523 0.9523 0.9230 0.9230 0.6030 0.6030 0.8855 0.3123 0.3123
0.5694 0.5694 0.7170 0.7170 0.6589 0.6589 0.6525 0.4119 0.5585 0.5585
0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11103.09081940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95488108
PAW double counting = 7944.80082272 -7998.04431579
entropy T*S EENTRO = 0.01772371
eigenvalues EBANDS = -1246.64438364
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94861528 eV
energy without entropy = -204.96633899 energy(sigma->0) = -204.95452318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4474750E-03 (-0.3344769E-02)
number of electron 97.9999996 magnetization -0.0162283
augmentation part 10.0739522 magnetization 0.0230132
Broyden mixing:
rms(total) = 0.36563E-01 rms(broyden)= 0.36049E-01
rms(prec ) = 0.39674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
5.6495 4.3529 4.3529 2.3756 2.0622 2.0622 0.5739 1.5458 1.5458 1.0344
1.0344 0.7790 0.7790 0.9897 0.9897 0.9880 0.9880 0.3123 0.3123 0.8124
0.8124 0.5694 0.5694 0.7305 0.7305 0.6440 0.6440 0.4119 0.5600 0.5600
0.5745 0.5745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7062.04750574
-Hartree energ DENC = -11103.50726352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95924869
PAW double counting = 7946.59908273 -7999.84633950
entropy T*S EENTRO = 0.02322656
eigenvalues EBANDS = -1246.23359882
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.94816780 eV
energy without entropy = -204.97139437 energy(sigma->0) = -204.95590999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------