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 22:47:19
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 0.473 0.614 0.467- 11 1.93 13 1.96 2 2.11
2 0.344 0.670 0.481- 40 1.09 9 1.51 10 1.51 1 2.11
3 0.505 0.736 0.308- 14 1.08 16 1.10 15 1.10 13 1.45
4 0.546 0.580 0.277- 17 1.05 19 1.08 18 1.11 13 1.55
5 0.573 0.663 0.684- 21 1.08 20 1.08 22 1.10 12 1.49
6 0.507 0.510 0.707- 23 1.10 24 1.11 25 1.21 12 1.51
7 0.571 0.430 0.476- 28 1.07 26 1.08 27 1.11 11 1.56
8 0.404 0.424 0.429- 31 1.05 29 1.06 30 1.06 11 1.66
9 0.306 0.631 0.566- 33 1.10 32 1.10 34 1.10 2 1.51
10 0.280 0.662 0.404- 36 1.10 35 1.10 37 1.11 2 1.51
11 0.483 0.486 0.476- 7 1.56 8 1.66 1 1.93
12 0.572 0.568 0.656- 5 1.49 6 1.51
13 0.510 0.647 0.346- 3 1.45 4 1.55 1 1.96
14 0.479 0.777 0.362- 3 1.08
15 0.458 0.732 0.252- 3 1.10
16 0.569 0.762 0.286- 3 1.10
17 0.545 0.617 0.218- 4 1.05
18 0.525 0.515 0.248- 4 1.11
19 0.617 0.566 0.279- 4 1.08
20 0.577 0.690 0.617- 5 1.08
21 0.635 0.670 0.719- 5 1.08
22 0.517 0.689 0.723- 5 1.10
23 0.546 0.462 0.745- 6 1.10
24 0.472 0.473 0.653- 6 1.11
25 0.449 0.544 0.752- 6 1.21
26 0.619 0.459 0.431- 7 1.08
27 0.561 0.360 0.455- 7 1.11
28 0.596 0.430 0.542- 7 1.07
29 0.444 0.372 0.402- 8 1.06
30 0.371 0.443 0.369- 8 1.06
31 0.357 0.389 0.467- 8 1.05
32 0.243 0.666 0.579- 9 1.10
33 0.353 0.640 0.621- 9 1.10
34 0.293 0.559 0.558- 9 1.10
35 0.262 0.592 0.392- 10 1.10
36 0.308 0.690 0.343- 10 1.10
37 0.218 0.700 0.420- 10 1.11
38 0.625 0.667 0.482- 41 0.96
39 0.663 0.562 0.646-
40 0.361 0.740 0.491- 2 1.09
41 0.677 0.674 0.445- 38 0.96
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)
0.473103630 0.613987050 0.467380990
0.344430460 0.669563870 0.481411180
0.504847260 0.735715440 0.308215110
0.545980010 0.579762210 0.276826770
0.572717880 0.663109240 0.683742020
0.506646640 0.510369460 0.706519570
0.571026420 0.430265290 0.475586710
0.403741490 0.424083580 0.428521440
0.305846860 0.631207570 0.565749690
0.280025230 0.661836630 0.404116430
0.482905020 0.485776900 0.475817210
0.571821300 0.567972100 0.656023610
0.509706450 0.647070470 0.346158190
0.478744980 0.776567230 0.361506100
0.457512770 0.731634300 0.251961640
0.569477680 0.761696850 0.285508510
0.544825990 0.616524990 0.217502570
0.524670390 0.514666150 0.247953160
0.616892560 0.566025700 0.278716720
0.576605830 0.689912970 0.616856320
0.634857540 0.669988130 0.719072090
0.516767650 0.688619050 0.723102160
0.545829490 0.462153690 0.744939980
0.471931960 0.473082320 0.652543010
0.448901510 0.543888680 0.752295210
0.619150080 0.459087140 0.430691800
0.560930060 0.359977630 0.455038920
0.596162990 0.430144310 0.542489330
0.443655430 0.372473100 0.401663330
0.370539050 0.443371500 0.369131700
0.356647310 0.388512930 0.466735200
0.243017320 0.666311650 0.579068470
0.352584240 0.640478170 0.621267060
0.293423040 0.559122270 0.558379270
0.262446770 0.591574370 0.392415950
0.308317660 0.690293370 0.343023530
0.218373430 0.699585950 0.420129290
0.624787860 0.667096400 0.481747790
0.662985060 0.562429620 0.646292990
0.360538990 0.740053640 0.491144150
0.676870210 0.674271690 0.444719000
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)
0.47310363 0.61398705 0.46738099
0.34443046 0.66956387 0.48141118
0.50484726 0.73571544 0.30821511
0.54598001 0.57976221 0.27682677
0.57271788 0.66310924 0.68374202
0.50664664 0.51036946 0.70651957
0.57102642 0.43026529 0.47558671
0.40374149 0.42408358 0.42852144
0.30584686 0.63120757 0.56574969
0.28002523 0.66183663 0.40411643
0.48290502 0.48577690 0.47581721
0.57182130 0.56797210 0.65602361
0.50970645 0.64707047 0.34615819
0.47874498 0.77656723 0.36150610
0.45751277 0.73163430 0.25196164
0.56947768 0.76169685 0.28550851
0.54482599 0.61652499 0.21750257
0.52467039 0.51466615 0.24795316
0.61689256 0.56602570 0.27871672
0.57660583 0.68991297 0.61685632
0.63485754 0.66998813 0.71907209
0.51676765 0.68861905 0.72310216
0.54582949 0.46215369 0.74493998
0.47193196 0.47308232 0.65254301
0.44890151 0.54388868 0.75229521
0.61915008 0.45908714 0.43069180
0.56093006 0.35997763 0.45503892
0.59616299 0.43014431 0.54248933
0.44365543 0.37247310 0.40166333
0.37053905 0.44337150 0.36913170
0.35664731 0.38851293 0.46673520
0.24301732 0.66631165 0.57906847
0.35258424 0.64047817 0.62126706
0.29342304 0.55912227 0.55837927
0.26244677 0.59157437 0.39241595
0.30831766 0.69029337 0.34302353
0.21837343 0.69958595 0.42012929
0.62478786 0.66709640 0.48174779
0.66298506 0.56242962 0.64629299
0.36053899 0.74005364 0.49114415
0.67687021 0.67427169 0.44471900
position of ions in cartesian coordinates (Angst):
7.09655445 9.20980575 7.01071485
5.16645690 10.04345805 7.22116770
7.57270890 11.03573160 4.62322665
8.18970015 8.69643315 4.15240155
8.59076820 9.94663860 10.25613030
7.59969960 7.65554190 10.59779355
8.56539630 6.45397935 7.13380065
6.05612235 6.36125370 6.42782160
4.58770290 9.46811355 8.48624535
4.20037845 9.92754945 6.06174645
7.24357530 7.28665350 7.13725815
8.57731950 8.51958150 9.84035415
7.64559675 9.70605705 5.19237285
7.18117470 11.64850845 5.42259150
6.86269155 10.97451450 3.77942460
8.54216520 11.42545275 4.28262765
8.17238985 9.24787485 3.26253855
7.87005585 7.71999225 3.71929740
9.25338840 8.49038550 4.18075080
8.64908745 10.34869455 9.25284480
9.52286310 10.04982195 10.78608135
7.75151475 10.32928575 10.84653240
8.18744235 6.93230535 11.17409970
7.07897940 7.09623480 9.78814515
6.73352265 8.15833020 11.28442815
9.28725120 6.88630710 6.46037700
8.41395090 5.39966445 6.82558380
8.94244485 6.45216465 8.13733995
6.65483145 5.58709650 6.02494995
5.55808575 6.65057250 5.53697550
5.34970965 5.82769395 7.00102800
3.64525980 9.99467475 8.68602705
5.28876360 9.60717255 9.31900590
4.40134560 8.38683405 8.37568905
3.93670155 8.87361555 5.88623925
4.62476490 10.35440055 5.14535295
3.27560145 10.49378925 6.30193935
9.37181790 10.00644600 7.22621685
9.94477590 8.43644430 9.69439485
5.40808485 11.10080460 7.36716225
10.15305315 10.11407535 6.67078500
--------------------------------------------------------------------------------------------------------
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 319267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5289. 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 2770
Maximum index for augmentation-charges 2193 (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) : 0.5559618E+03 (-0.2815032E+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 = 6985.48142197
-Hartree energ DENC = -10633.26512483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.26293629
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = -0.01274600
eigenvalues EBANDS = -864.54761120
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 555.96183545 eV
energy without entropy = 555.97458145 energy(sigma->0) = 555.96608412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.5743639E+03 (-0.5465366E+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 = 6985.48142197
-Hartree energ DENC = -10633.26512483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.26293629
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01393096
eigenvalues EBANDS = -1438.93822468
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.40210107 eV
energy without entropy = -18.41603203 energy(sigma->0) = -18.40674472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1974692E+03 (-0.1951134E+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 = 6985.48142197
-Hartree energ DENC = -10633.26512483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.26293629
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01206327
eigenvalues EBANDS = -1636.40552394
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.87126802 eV
energy without entropy = -215.88333130 energy(sigma->0) = -215.87528911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) :-0.1641706E+02 (-0.1634607E+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 = 6985.48142197
-Hartree energ DENC = -10633.26512483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.26293629
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01249258
eigenvalues EBANDS = -1652.82300879
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.28832356 eV
energy without entropy = -232.30081614 energy(sigma->0) = -232.29248775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.5435651E+00 (-0.5430225E+00)
number of electron 97.9999972 magnetization -0.0450347
augmentation part 10.9104700 magnetization -0.0159126
Broyden mixing:
rms(total) = 0.26396E+01 rms(broyden)= 0.26371E+01
rms(prec ) = 0.31349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -10633.26512483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.26293629
PAW double counting = 3564.54670454 -3612.51371562
entropy T*S EENTRO = 0.01254441
eigenvalues EBANDS = -1653.36662575
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.83188869 eV
energy without entropy = -232.84443310 energy(sigma->0) = -232.83607016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) : 0.2215183E+02 (-0.6588166E+01)
number of electron 97.9999987 magnetization -0.0299230
augmentation part 9.8770150 magnetization -0.0637544
Broyden mixing:
rms(total) = 0.17897E+01 rms(broyden)= 0.17876E+01
rms(prec ) = 0.21161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7810
0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -10812.65605990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.80583134
PAW double counting = 5065.65575361 -5113.15510560
entropy T*S EENTRO = -0.06554292
eigenvalues EBANDS = -1462.75632365
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.68005484 eV
energy without entropy = -210.61451192 energy(sigma->0) = -210.65820720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.5789533E+00 (-0.1009045E+02)
number of electron 97.9999970 magnetization -0.0207103
augmentation part 10.3203685 magnetization -0.0108153
Broyden mixing:
rms(total) = 0.12210E+01 rms(broyden)= 0.12185E+01
rms(prec ) = 0.14257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9539
1.4441 0.4637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -10862.96583139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66946911
PAW double counting = 5946.22621107 -5996.88012462
entropy T*S EENTRO = 0.01647949
eigenvalues EBANDS = -1411.81660413
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.25900818 eV
energy without entropy = -211.27548768 energy(sigma->0) = -211.26450135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.3344675E+01 (-0.5020139E+00)
number of electron 97.9999973 magnetization -0.0126046
augmentation part 10.2405858 magnetization -0.0063161
Broyden mixing:
rms(total) = 0.71195E+00 rms(broyden)= 0.71180E+00
rms(prec ) = 0.86468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
0.5418 1.0791 1.9844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -10925.55002892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59005784
PAW double counting = 6997.04609151 -7049.74582636
entropy T*S EENTRO = 0.02554353
eigenvalues EBANDS = -1347.77156299
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.91433312 eV
energy without entropy = -207.93987665 energy(sigma->0) = -207.92284763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1678640E+01 (-0.5829029E+00)
number of electron 97.9999978 magnetization 0.0002018
augmentation part 10.0477453 magnetization -0.0306973
Broyden mixing:
rms(total) = 0.29500E+00 rms(broyden)= 0.29410E+00
rms(prec ) = 0.35208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
2.1095 1.4177 0.5958 0.5958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -10968.46277409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29157856
PAW double counting = 7810.48920805 -7863.61729996
entropy T*S EENTRO = -0.04276083
eigenvalues EBANDS = -1305.38503678
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.23569278 eV
energy without entropy = -206.19293195 energy(sigma->0) = -206.22143917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1350039E+00 (-0.3169765E+00)
number of electron 97.9999987 magnetization 0.0372331
augmentation part 9.7791800 magnetization -0.2991859
Broyden mixing:
rms(total) = 0.10560E+01 rms(broyden)= 0.10545E+01
rms(prec ) = 0.13395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
2.1201 1.4117 0.5897 0.5897 0.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -10980.86644444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72969560
PAW double counting = 8023.23555030 -8076.58272536
entropy T*S EENTRO = -0.10389342
eigenvalues EBANDS = -1293.27427161
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.37069665 eV
energy without entropy = -206.26680324 energy(sigma->0) = -206.33606551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) : 0.1088274E+00 (-0.1067524E+01)
number of electron 97.9999974 magnetization 0.0674489
augmentation part 10.1707018 magnetization 0.0185944
Broyden mixing:
rms(total) = 0.28195E+00 rms(broyden)= 0.27610E+00
rms(prec ) = 0.37955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
2.1076 1.3742 0.9308 0.6119 0.6119 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -10986.01176397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71958491
PAW double counting = 8045.75970653 -8099.60348587
entropy T*S EENTRO = 0.02019152
eigenvalues EBANDS = -1287.63749461
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.26186922 eV
energy without entropy = -206.28206074 energy(sigma->0) = -206.26859973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.6622099E-01 (-0.2400845E-01)
number of electron 97.9999974 magnetization 0.0777470
augmentation part 10.1648156 magnetization 0.0562861
Broyden mixing:
rms(total) = 0.31754E+00 rms(broyden)= 0.31724E+00
rms(prec ) = 0.41972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
2.1032 1.5399 0.8948 0.8948 0.5200 0.5200 0.3272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -10996.52356553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89628394
PAW double counting = 8026.92696832 -8080.68585473
entropy T*S EENTRO = 0.01475353
eigenvalues EBANDS = -1277.44806801
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.32809021 eV
energy without entropy = -206.34284374 energy(sigma->0) = -206.33300806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) : 0.9595442E-01 (-0.3734266E-02)
number of electron 97.9999974 magnetization 0.0918260
augmentation part 10.1639868 magnetization 0.0387550
Broyden mixing:
rms(total) = 0.28819E+00 rms(broyden)= 0.28813E+00
rms(prec ) = 0.38592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9454
2.0628 1.7169 0.9575 0.9575 0.5726 0.5726 0.2939 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11002.95311765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.02058478
PAW double counting = 8029.73606954 -8083.49870104
entropy T*S EENTRO = 0.02164923
eigenvalues EBANDS = -1271.05001293
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.23213579 eV
energy without entropy = -206.25378502 energy(sigma->0) = -206.23935220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) : 0.1109930E+00 (-0.4608874E-02)
number of electron 97.9999974 magnetization 0.0997352
augmentation part 10.1644487 magnetization 0.1289237
Broyden mixing:
rms(total) = 0.28060E+00 rms(broyden)= 0.28046E+00
rms(prec ) = 0.36986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9507
2.0683 2.0683 0.9237 0.8543 0.8543 0.6170 0.6170 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11008.90594214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13185395
PAW double counting = 8023.62236884 -8077.29535866
entropy T*S EENTRO = 0.02957359
eigenvalues EBANDS = -1265.19503066
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.12114281 eV
energy without entropy = -206.15071640 energy(sigma->0) = -206.13100067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.1011253E+00 (-0.3762213E-02)
number of electron 97.9999974 magnetization 0.1100605
augmentation part 10.1578017 magnetization 0.0739337
Broyden mixing:
rms(total) = 0.24302E+00 rms(broyden)= 0.24294E+00
rms(prec ) = 0.32612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0452
2.3950 2.3950 1.2687 0.9742 0.9742 0.7532 0.5599 0.5599 0.3065 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11017.89724531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26243981
PAW double counting = 8000.77780324 -8054.29363339
entropy T*S EENTRO = 0.04613035
eigenvalues EBANDS = -1256.40690450
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.02001753 eV
energy without entropy = -206.06614787 energy(sigma->0) = -206.03539431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.4196916E-01 (-0.7228074E-02)
number of electron 97.9999979 magnetization 0.1047013
augmentation part 10.0219583 magnetization -0.4448336
Broyden mixing:
rms(total) = 0.38839E+00 rms(broyden)= 0.38669E+00
rms(prec ) = 0.41295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
2.4545 2.4545 1.2656 0.9675 0.9675 0.7841 0.5554 0.5554 0.3073 0.2745
0.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11027.89794227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39383812
PAW double counting = 7966.73732798 -8020.05208506
entropy T*S EENTRO = -0.06469796
eigenvalues EBANDS = -1246.58588145
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.97804837 eV
energy without entropy = -205.91335041 energy(sigma->0) = -205.95648238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) : 0.2441770E-01 (-0.1120875E-02)
number of electron 97.9999978 magnetization 0.1021408
augmentation part 10.0202905 magnetization -0.3938466
Broyden mixing:
rms(total) = 0.36823E+00 rms(broyden)= 0.36816E+00
rms(prec ) = 0.39671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
2.4565 2.4565 1.2593 0.9698 0.9698 0.7934 0.5543 0.5543 0.3073 0.2697
0.1645 0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11028.23327165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41316937
PAW double counting = 7966.74042390 -8020.05390747
entropy T*S EENTRO = -0.06853607
eigenvalues EBANDS = -1246.24290103
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.95363067 eV
energy without entropy = -205.88509461 energy(sigma->0) = -205.93078532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) : 0.1075263E-01 (-0.7906571E-04)
number of electron 97.9999978 magnetization 0.0938433
augmentation part 10.0264589 magnetization -0.3677054
Broyden mixing:
rms(total) = 0.34053E+00 rms(broyden)= 0.34053E+00
rms(prec ) = 0.36554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
2.6013 2.6013 1.3163 0.9796 0.9796 0.6890 0.5578 0.5578 0.3712 0.3712
0.3109 0.2930 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11028.21181589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41463906
PAW double counting = 7967.06449484 -8020.38241252
entropy T*S EENTRO = -0.06725201
eigenvalues EBANDS = -1246.25192380
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.94287804 eV
energy without entropy = -205.87562603 energy(sigma->0) = -205.92046070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3734620E-02 (-0.4692067E-02)
number of electron 97.9999979 magnetization 0.0773771
augmentation part 9.9946042 magnetization -0.3335787
Broyden mixing:
rms(total) = 0.35966E+00 rms(broyden)= 0.35924E+00
rms(prec ) = 0.41654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
2.5722 2.5722 1.3174 1.0134 1.0134 0.6933 0.5474 0.5474 0.5054 0.5054
0.3218 0.2991 0.3691 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11029.72465977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43593678
PAW double counting = 7964.08409228 -8017.37413729
entropy T*S EENTRO = -0.09358304
eigenvalues EBANDS = -1244.76565388
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.94661266 eV
energy without entropy = -205.85302962 energy(sigma->0) = -205.91541831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4200918E-02 (-0.4505856E-03)
number of electron 97.9999980 magnetization 0.0796620
augmentation part 9.9879797 magnetization -0.1153263
Broyden mixing:
rms(total) = 0.31054E+00 rms(broyden)= 0.31028E+00
rms(prec ) = 0.38598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8354
2.5450 2.5450 1.2368 0.8927 0.8927 0.7744 0.5393 0.5393 0.5373 0.5373
0.3058 0.2994 0.2994 0.3615 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11029.71570693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42818580
PAW double counting = 7965.36512933 -8018.65729743
entropy T*S EENTRO = -0.10539044
eigenvalues EBANDS = -1244.75712619
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.95081358 eV
energy without entropy = -205.84542314 energy(sigma->0) = -205.91568343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.1229102E-02 (-0.2120596E-03)
number of electron 97.9999979 magnetization 0.0913664
augmentation part 10.0071359 magnetization -0.1070118
Broyden mixing:
rms(total) = 0.25942E+00 rms(broyden)= 0.25939E+00
rms(prec ) = 0.31602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8200
2.5423 2.5423 1.2331 0.8864 0.8864 0.7836 0.6519 0.6519 0.5344 0.5344
0.3202 0.2941 0.3179 0.3179 0.3418 0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11029.50645545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42159188
PAW double counting = 7967.18227375 -8020.48866000
entropy T*S EENTRO = -0.09464066
eigenvalues EBANDS = -1244.95508628
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.94958447 eV
energy without entropy = -205.85494381 energy(sigma->0) = -205.91803759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.7616447E-02 (-0.1260411E-02)
number of electron 97.9999978 magnetization 0.0793930
augmentation part 10.0124847 magnetization -0.3098313
Broyden mixing:
rms(total) = 0.29365E+00 rms(broyden)= 0.29345E+00
rms(prec ) = 0.33650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
2.5835 2.5835 1.2311 0.9035 0.9035 0.6981 0.6981 0.7802 0.5100 0.5100
0.5526 0.5526 0.3896 0.2980 0.3415 0.3543 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11029.95379427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41722593
PAW double counting = 7969.66782703 -8022.97635873
entropy T*S EENTRO = -0.08747579
eigenvalues EBANDS = -1244.51601737
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.95720092 eV
energy without entropy = -205.86972513 energy(sigma->0) = -205.92804232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.3616937E-03 (-0.5144346E-02)
number of electron 97.9999978 magnetization 0.0848538
augmentation part 10.0323448 magnetization -0.2181084
Broyden mixing:
rms(total) = 0.16735E+00 rms(broyden)= 0.16623E+00
rms(prec ) = 0.20375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7890
2.5846 2.5846 1.2311 0.9021 0.9021 0.7812 0.6833 0.6833 0.5513 0.5513
0.5133 0.5133 0.3814 0.3437 0.2980 0.3555 0.3000 0.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11032.76237168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41033174
PAW double counting = 7968.92908628 -8022.24788904
entropy T*S EENTRO = -0.08240733
eigenvalues EBANDS = -1241.69498148
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.95683923 eV
energy without entropy = -205.87443190 energy(sigma->0) = -205.92937012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.8266179E-02 (-0.1262214E-02)
number of electron 97.9999978 magnetization 0.0764084
augmentation part 10.0409769 magnetization -0.2796045
Broyden mixing:
rms(total) = 0.13204E+00 rms(broyden)= 0.13190E+00
rms(prec ) = 0.16293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8252
2.5971 2.5971 1.1977 1.0012 1.0012 0.5897 0.6143 0.6143 0.7666 0.6422
0.6422 0.5697 0.5697 0.4891 0.4891 0.2977 0.3346 0.3705 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11033.08379299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40656434
PAW double counting = 7965.45028373 -8018.77068785
entropy T*S EENTRO = -0.07640377
eigenvalues EBANDS = -1241.38246114
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.96510541 eV
energy without entropy = -205.88870164 energy(sigma->0) = -205.93963749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) :-0.1126237E-02 (-0.3208960E-03)
number of electron 97.9999978 magnetization 0.0165022
augmentation part 10.0541484 magnetization -0.3012838
Broyden mixing:
rms(total) = 0.11561E+00 rms(broyden)= 0.11552E+00
rms(prec ) = 0.13080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
3.1260 2.7949 1.4894 1.2789 1.2789 0.6875 0.5970 0.5970 0.8384 0.8384
0.4904 0.4904 0.5723 0.5723 0.5400 0.4500 0.2978 0.3353 0.3644 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11033.20835045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40201312
PAW double counting = 7964.38380570 -8017.70935022
entropy T*S EENTRO = -0.06733328
eigenvalues EBANDS = -1241.25840880
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.96623165 eV
energy without entropy = -205.89889836 energy(sigma->0) = -205.94378722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.1933188E-01 (-0.6576899E-02)
number of electron 97.9999980 magnetization 0.0185255
augmentation part 10.0007325 magnetization 0.1703337
Broyden mixing:
rms(total) = 0.27325E+00 rms(broyden)= 0.27182E+00
rms(prec ) = 0.33905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
3.6035 2.6447 1.6205 1.2704 1.2704 0.6770 0.9354 0.9354 0.6130 0.6130
0.6676 0.6676 0.4871 0.4871 0.5138 0.5138 0.4488 0.2978 0.3354 0.3643
0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11036.51011012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42514665
PAW double counting = 7958.51108629 -8011.81488794
entropy T*S EENTRO = -0.10449414
eigenvalues EBANDS = -1237.98369654
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.98556352 eV
energy without entropy = -205.88106938 energy(sigma->0) = -205.95073214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3203916E-02 (-0.1639986E-02)
number of electron 97.9999978 magnetization 0.0177909
augmentation part 10.0434237 magnetization 0.1131367
Broyden mixing:
rms(total) = 0.18158E+00 rms(broyden)= 0.18068E+00
rms(prec ) = 0.20140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8784
3.6168 2.6406 1.6221 1.2648 1.2648 0.6777 0.9277 0.9277 0.6140 0.6140
0.6716 0.6716 0.4888 0.4888 0.5154 0.5154 0.4473 0.2978 0.3354 0.3643
0.2969 0.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11037.23800316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42221392
PAW double counting = 7961.86456236 -8015.19200295
entropy T*S EENTRO = -0.06678078
eigenvalues EBANDS = -1237.26374127
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.98235960 eV
energy without entropy = -205.91557882 energy(sigma->0) = -205.96009934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.6654993E-02 (-0.5699316E-03)
number of electron 97.9999979 magnetization 0.0084297
augmentation part 10.0271325 magnetization 0.1476315
Broyden mixing:
rms(total) = 0.24829E+00 rms(broyden)= 0.24784E+00
rms(prec ) = 0.28028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9354
4.2904 2.5266 1.7607 1.2974 1.2974 0.8085 0.9371 0.9371 0.6566 0.6157
0.6157 0.7341 0.7341 0.5087 0.5087 0.5386 0.5386 0.4907 0.4230 0.2978
0.3353 0.3643 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11037.53412603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43435044
PAW double counting = 7964.40428631 -8017.73368801
entropy T*S EENTRO = -0.06883760
eigenvalues EBANDS = -1236.98239198
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.98901460 eV
energy without entropy = -205.92017700 energy(sigma->0) = -205.96606873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8528351E-01 (-0.1717964E-02)
number of electron 97.9999978 magnetization -0.0037859
augmentation part 10.0361679 magnetization 0.1268660
Broyden mixing:
rms(total) = 0.18039E+00 rms(broyden)= 0.17936E+00
rms(prec ) = 0.20934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9798
4.8092 2.5241 2.2246 1.1676 0.6691 1.2854 1.0442 1.0442 0.6177 0.6177
0.9729 0.8097 0.8097 0.3643 0.2969 0.5051 0.5051 0.5715 0.5715 0.5826
0.2978 0.3353 0.4731 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11037.68636522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47900136
PAW double counting = 7961.25740992 -8014.58251504
entropy T*S EENTRO = -0.07936931
eigenvalues EBANDS = -1236.78328509
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.90373109 eV
energy without entropy = -205.82436178 energy(sigma->0) = -205.87727465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2490679E-01 (-0.4597842E-01)
number of electron 97.9999981 magnetization 0.0051507
augmentation part 10.0085801 magnetization 0.0855885
Broyden mixing:
rms(total) = 0.29599E+00 rms(broyden)= 0.28717E+00
rms(prec ) = 0.34252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
4.9652 2.5491 2.1940 1.0186 1.3257 0.6689 1.0989 1.0989 0.6172 0.6172
0.8375 0.8375 0.8685 0.3643 0.2969 0.5051 0.5051 0.5810 0.5810 0.4824
0.4824 0.2978 0.3352 0.3393 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11037.82087772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.46348373
PAW double counting = 7959.68872227 -8013.00884637
entropy T*S EENTRO = -0.08891162
eigenvalues EBANDS = -1236.65360044
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.92863788 eV
energy without entropy = -205.83972626 energy(sigma->0) = -205.89900067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) :-0.1540562E-01 (-0.1232391E-01)
number of electron 97.9999977 magnetization 0.0088473
augmentation part 10.0775174 magnetization 0.0476917
Broyden mixing:
rms(total) = 0.52197E-01 rms(broyden)= 0.43805E-01
rms(prec ) = 0.44638E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9686
5.2367 2.5572 2.2333 0.9689 1.2780 1.2780 1.2886 0.6688 0.6168 0.6168
0.3643 0.2969 0.9643 0.8278 0.8278 0.5109 0.5109 0.6468 0.5687 0.5687
0.4553 0.4553 0.2978 0.3353 0.4043 0.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11037.92590352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42277517
PAW double counting = 7963.49092141 -8016.83769161
entropy T*S EENTRO = -0.04974710
eigenvalues EBANDS = -1236.53579012
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.94404350 eV
energy without entropy = -205.89429640 energy(sigma->0) = -205.92746113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.3986631E-01 (-0.1172989E-02)
number of electron 97.9999976 magnetization 0.0069865
augmentation part 10.0907656 magnetization -0.0068094
Broyden mixing:
rms(total) = 0.46728E-01 rms(broyden)= 0.43689E-01
rms(prec ) = 0.55839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0139
5.6722 2.8156 2.3440 0.9679 1.4599 1.4599 0.6688 1.3965 0.6171 0.6171
0.8622 0.8622 0.9099 0.9099 0.3643 0.2969 0.5105 0.5105 0.6386 0.5778
0.5778 0.4601 0.4601 0.2978 0.3353 0.3912 0.3912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11038.33139388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39314856
PAW double counting = 7966.75895690 -8020.10510809
entropy T*S EENTRO = -0.03592738
eigenvalues EBANDS = -1236.15497820
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.98390981 eV
energy without entropy = -205.94798243 energy(sigma->0) = -205.97193402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.1391953E-01 (-0.2383703E-03)
number of electron 97.9999976 magnetization 0.0032458
augmentation part 10.0867331 magnetization -0.0543948
Broyden mixing:
rms(total) = 0.46247E-01 rms(broyden)= 0.46025E-01
rms(prec ) = 0.51966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
6.1380 3.1805 2.2628 0.9680 1.6052 1.4075 1.4075 0.6687 0.6170 0.6170
0.9911 0.9911 0.8549 0.8549 0.3643 0.2969 0.7109 0.7109 0.5108 0.5108
0.5636 0.5636 0.4626 0.4626 0.2978 0.3353 0.3965 0.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11038.52480394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38032088
PAW double counting = 7968.85039689 -8022.19297341
entropy T*S EENTRO = -0.04023849
eigenvalues EBANDS = -1235.96192354
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.99782934 eV
energy without entropy = -205.95759085 energy(sigma->0) = -205.98441651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1654986E-02 (-0.5579167E-04)
number of electron 97.9999976 magnetization -0.0000550
augmentation part 10.0840381 magnetization -0.0463881
Broyden mixing:
rms(total) = 0.40402E-01 rms(broyden)= 0.40344E-01
rms(prec ) = 0.43972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
6.8418 3.5822 2.1295 2.1295 0.9682 1.3892 1.3892 0.6687 1.2201 0.6170
0.6170 0.3643 0.2969 0.9391 0.9391 0.9456 0.7917 0.7917 0.5102 0.5102
0.6047 0.5713 0.5713 0.4614 0.4614 0.2978 0.3353 0.3945 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11038.71283660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37919607
PAW double counting = 7969.68306437 -8023.02305366
entropy T*S EENTRO = -0.04275196
eigenvalues EBANDS = -1235.77449481
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.99948432 eV
energy without entropy = -205.95673236 energy(sigma->0) = -205.98523367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) : 0.4842186E-03 (-0.5323484E-04)
number of electron 97.9999976 magnetization -0.0015978
augmentation part 10.0845397 magnetization -0.0044645
Broyden mixing:
rms(total) = 0.22382E-01 rms(broyden)= 0.21843E-01
rms(prec ) = 0.28706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
7.2358 3.6939 2.1951 2.1951 1.5669 1.5669 0.9680 0.6687 1.2256 1.0341
1.0341 0.6170 0.6170 0.3643 0.2969 0.8265 0.8265 0.7807 0.7807 0.5103
0.5103 0.6121 0.5729 0.5729 0.4621 0.4621 0.2978 0.3353 0.3939 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11038.85091652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.38032986
PAW double counting = 7969.67776463 -8023.01817274
entropy T*S EENTRO = -0.04267504
eigenvalues EBANDS = -1235.63672257
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.99900010 eV
energy without entropy = -205.95632506 energy(sigma->0) = -205.98477509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.2506757E-02 (-0.4770749E-04)
number of electron 97.9999977 magnetization -0.0010050
augmentation part 10.0821878 magnetization 0.0253491
Broyden mixing:
rms(total) = 0.31966E-01 rms(broyden)= 0.31510E-01
rms(prec ) = 0.33827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
7.5491 3.8799 2.3020 2.3020 0.9680 1.6332 1.6332 0.6687 1.1586 1.1586
0.6170 0.6170 0.3643 0.2969 0.9781 0.9360 0.9360 0.8197 0.8197 0.7275
0.5104 0.5104 0.6408 0.5726 0.5726 0.4612 0.4612 0.2978 0.3353 0.3939
0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11038.89082449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37894151
PAW double counting = 7969.29203507 -8022.63220246
entropy T*S EENTRO = -0.04475749
eigenvalues EBANDS = -1235.59609128
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.00150686 eV
energy without entropy = -205.95674937 energy(sigma->0) = -205.98658770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1152775E-02 (-0.4191814E-04)
number of electron 97.9999977 magnetization -0.0007620
augmentation part 10.0785358 magnetization 0.0062620
Broyden mixing:
rms(total) = 0.11805E-01 rms(broyden)= 0.11558E-01
rms(prec ) = 0.11869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
7.7343 3.9677 2.3227 2.3227 1.7808 1.7808 0.9681 0.6687 1.1104 1.1104
0.6170 0.6170 0.3643 0.2969 1.0642 1.0642 0.8404 0.8404 0.8699 0.8699
0.5103 0.5103 0.6242 0.6242 0.5734 0.5734 0.4616 0.4616 0.2978 0.3353
0.3939 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6985.48142197
-Hartree energ DENC = -11038.85090431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37878024
PAW double counting = 7968.79481559 -8022.13349700
entropy T*S EENTRO = -0.04893822
eigenvalues EBANDS = -1235.63200267
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.00035408 eV
energy without entropy = -205.95141587 energy(sigma->0) = -205.98404135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------