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 2024.07.12 17:58:32
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Relax atom position only : NH2-Si + H-Si on (Si3N4H2)6 surface (No dangling bond)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.32
NPAR = 4
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Relax atom position only : NH2-Si + H-Si
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 0.702 0.020 0.630- 44 1.03 26 1.69 42 1.77
2 0.966 0.677 0.633- 45 1.02 43 1.72 27 1.77
3 0.327 0.311 0.630- 46 1.02 41 1.74 28 1.76
4 0.297 0.977 0.296- 47 1.02 29 1.72 39 1.73
5 0.022 0.320 0.296- 48 1.02 30 1.72 40 1.73
6 0.680 0.702 0.296- 49 1.02 31 1.72 38 1.73
7 0.704 0.036 0.498- 32 1.74 36 1.74 42 1.75
8 0.961 0.668 0.498- 33 1.74 37 1.74 43 1.75
9 0.333 0.298 0.498- 34 1.74 35 1.75 41 1.75
10 0.296 0.964 0.429- 35 1.74 39 1.75 33 1.76
11 0.036 0.331 0.429- 36 1.74 40 1.75 34 1.75
12 0.669 0.704 0.429- 32 1.71 37 1.74 38 1.75
13 0.698 0.034 0.363- 36 1.74 38 1.74 30 1.74
14 0.966 0.665 0.363- 37 1.74 39 1.74 31 1.74
15 0.335 0.301 0.363- 35 1.74 40 1.74 29 1.74
16 0.291 0.964 0.565- 41 1.73 33 1.73 27 1.81
17 0.034 0.334 0.563- 42 1.71 34 1.73 28 1.79
18 0.660 0.696 0.562- 26 1.69 32 1.76 43 1.76
19 0.333 0.667 0.355- 40 1.74 39 1.74 38 1.74
20 0.664 0.331 0.572- 42 1.74 43 1.74 41 1.75
21 0.332 0.669 0.498- 32 1.73 34 1.75 33 1.75
22 0.667 0.333 0.430- 37 1.73 36 1.73 35 1.73
23 0.321 0.666 0.646- 26 1.66 28 1.82 27 1.88
24 0.667 0.333 0.286- 31 1.74 30 1.74 29 1.74
25 0.982 0.303 0.708- 54 1.06 53 1.09 28 1.87
26 0.556 0.768 0.618- 23 1.66 1 1.69 18 1.69
27 0.227 0.852 0.641- 55 1.43 2 1.77 16 1.81 23 1.88
28 0.150 0.393 0.638- 3 1.76 17 1.79 23 1.82 25 1.87
29 0.407 0.238 0.294- 50 1.49 4 1.72 24 1.74 15 1.74
30 0.762 0.169 0.294- 51 1.49 5 1.72 24 1.74 13 1.74
31 0.830 0.592 0.294- 52 1.49 6 1.72 24 1.74 14 1.74
32 0.593 0.773 0.494- 12 1.71 21 1.73 7 1.74 18 1.76
33 0.224 0.824 0.498- 16 1.73 8 1.74 21 1.75 10 1.76
34 0.178 0.405 0.497- 17 1.73 9 1.74 21 1.75 11 1.75
35 0.405 0.227 0.430- 22 1.73 15 1.74 10 1.74 9 1.75
36 0.773 0.178 0.430- 22 1.73 13 1.74 11 1.74 7 1.74
37 0.822 0.595 0.430- 22 1.73 14 1.74 12 1.74 8 1.74
38 0.595 0.772 0.361- 6 1.73 13 1.74 19 1.74 12 1.75
39 0.228 0.823 0.361- 4 1.73 14 1.74 19 1.74 10 1.75
40 0.177 0.404 0.361- 5 1.73 15 1.74 19 1.74 11 1.75
41 0.400 0.226 0.566- 16 1.73 3 1.74 20 1.75 9 1.75
42 0.776 0.181 0.565- 17 1.71 20 1.74 7 1.75 1 1.77
43 0.821 0.593 0.567- 2 1.72 20 1.74 8 1.75 18 1.76
44 0.658 0.075 0.667- 1 1.03
45 0.904 0.580 0.669- 2 1.02
46 0.387 0.292 0.671- 3 1.02
47 0.301 0.906 0.257- 4 1.02
48 0.093 0.394 0.257- 5 1.02
49 0.604 0.697 0.257- 6 1.02
50 0.335 0.306 0.241- 29 1.49
51 0.693 0.028 0.241- 30 1.49
52 0.972 0.665 0.241- 31 1.49
53 0.884 0.369 0.707- 25 1.09
54 0.891 0.143 0.707- 25 1.06
55 0.279 0.990 0.692- 27 1.43
LATTYP: Found a hexagonal cell.
ALAT = 7.6100300000
C/A-ratio = 2.8547837525
Lattice vectors:
A1 = ( 7.6100300000, 0.0000000000, 0.0000000000)
A2 = ( -3.8050150000, 6.5904793000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.7249900000)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The constrained 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 : 1089.5896
direct lattice vectors reciprocal lattice vectors
7.610030000 0.000000000 0.000000000 0.131405527 0.075867016 0.000000000
-3.805015000 6.590479300 0.000000000 0.000000000 0.151734032 0.000000000
0.000000000 0.000000000 21.724990000 0.000000000 0.000000000 0.046029941
length of vectors
7.610030000 7.610029997 21.724990000 0.151734032 0.151734032 0.046029941
position of ions in fractional coordinates (direct lattice)
0.702180110 0.020231510 0.630286270
0.965761900 0.676612260 0.632502780
0.327250760 0.310529260 0.630381300
0.297228230 0.977202180 0.296364920
0.022475950 0.319778640 0.296374530
0.679795510 0.702266330 0.296405510
0.703866290 0.035591110 0.497621020
0.960967040 0.668247870 0.498228420
0.332829450 0.297664800 0.497588120
0.295590650 0.964344940 0.428834450
0.035585900 0.331178680 0.428838070
0.668743160 0.704328950 0.428876720
0.698440340 0.033566270 0.363013160
0.966225920 0.664673530 0.363009320
0.335152840 0.301378830 0.362973380
0.290678120 0.964374970 0.565017850
0.034085480 0.334276370 0.563332560
0.659918260 0.695522600 0.562072480
0.333257850 0.666525760 0.354673890
0.663701500 0.330671530 0.572048690
0.332220630 0.668620430 0.498141570
0.666664890 0.333298380 0.429862680
0.321018190 0.665559690 0.645920060
0.666568430 0.333089660 0.286303810
0.982490630 0.303059370 0.707614080
0.556159940 0.768130160 0.618428040
0.227193170 0.852200760 0.641182740
0.149572810 0.392930220 0.637958200
0.407216790 0.237610950 0.294170420
0.762039190 0.169225100 0.294185220
0.830388720 0.592415650 0.294210950
0.592592470 0.773401630 0.494352430
0.223835410 0.824029450 0.497711480
0.177610640 0.404807780 0.496848520
0.404972910 0.227262020 0.429849170
0.772674570 0.177633960 0.429865180
0.822301370 0.594971910 0.429880030
0.595464900 0.772080610 0.360761820
0.227694320 0.823170920 0.360747850
0.176641550 0.404332680 0.360730860
0.400280910 0.225545710 0.566293780
0.775588680 0.180673300 0.565124970
0.821251150 0.593000910 0.566635720
0.657886130 0.075404610 0.666592000
0.903663940 0.580458540 0.669202520
0.386751680 0.292327710 0.670599540
0.300915840 0.906241500 0.256952470
0.093291280 0.394474840 0.256952440
0.604161000 0.697264540 0.257084700
0.334615060 0.306465780 0.240759380
0.693225910 0.027673080 0.240811060
0.971895730 0.665076810 0.240821790
0.883617110 0.368534130 0.706932480
0.890937300 0.142712850 0.707459340
0.279104910 0.989919560 0.691699160
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
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065702763 0.037933508 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.075867016 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046029941 0.000000000 0.000000000 1.000000000
Length of vectors
0.075867016 0.075867016 0.046029941
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065703 0.037934 0.000000 1.000000
0.000000 0.075867 0.000000 1.000000
0.065703 0.113801 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 132
number of dos NEDOS = 301 number of ions NIONS = 55
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 172800
max r-space proj IRMAX = 3025 max aug-charges IRDMAX= 5501
dimension x,y,z NGX = 40 NGY = 40 NGZ = 108
dimension x,y,z NGXF= 80 NGYF= 80 NGZF= 216
support grid NGXF= 80 NGYF= 80 NGZF= 216
ions per type = 25 18 12
NGX,Y,Z is equivalent to a cutoff of 8.74, 8.74, 8.26 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.48, 17.48, 16.53 a.u.
SYSTEM = Relax atom position only : NH2-Si + H-Si
POSCAR = Relax atom position only : NH2-Si + H-Si
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.41 12.41 35.43*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.132E-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 = 14.00 28.09 1.00
Ionic Valenz
ZVAL = 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 209.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.81 133.69
Fermi-wavevector in a.u.,A,eV,Ry = 0.944139 1.784164 12.128212 0.891398
Thomas-Fermi vector in A = 2.071915
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 27
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 : 1089.59
direct lattice vectors reciprocal lattice vectors
7.610030000 0.000000000 0.000000000 0.131405527 0.075867016 0.000000000
-3.805015000 6.590479300 0.000000000 0.000000000 0.151734032 0.000000000
0.000000000 0.000000000 21.724990000 0.000000000 0.000000000 0.046029941
length of vectors
7.610030000 7.610029997 21.724990000 0.151734032 0.151734032 0.046029941
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06570276 0.03793351 0.00000000 0.250
0.00000000 0.07586702 0.00000000 0.250
0.06570276 0.11380052 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 -0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.70218011 0.02023151 0.63028627
0.96576190 0.67661226 0.63250278
0.32725076 0.31052926 0.63038130
0.29722823 0.97720218 0.29636492
0.02247595 0.31977864 0.29637453
0.67979551 0.70226633 0.29640551
0.70386629 0.03559111 0.49762102
0.96096704 0.66824787 0.49822842
0.33282945 0.29766480 0.49758812
0.29559065 0.96434494 0.42883445
0.03558590 0.33117868 0.42883807
0.66874316 0.70432895 0.42887672
0.69844034 0.03356627 0.36301316
0.96622592 0.66467353 0.36300932
0.33515284 0.30137883 0.36297338
0.29067812 0.96437497 0.56501785
0.03408548 0.33427637 0.56333256
0.65991826 0.69552260 0.56207248
0.33325785 0.66652576 0.35467389
0.66370150 0.33067153 0.57204869
0.33222063 0.66862043 0.49814157
0.66666489 0.33329838 0.42986268
0.32101819 0.66555969 0.64592006
0.66656843 0.33308966 0.28630381
0.98249063 0.30305937 0.70761408
0.55615994 0.76813016 0.61842804
0.22719317 0.85220076 0.64118274
0.14957281 0.39293022 0.63795820
0.40721679 0.23761095 0.29417042
0.76203919 0.16922510 0.29418522
0.83038872 0.59241565 0.29421095
0.59259247 0.77340163 0.49435243
0.22383541 0.82402945 0.49771148
0.17761064 0.40480778 0.49684852
0.40497291 0.22726202 0.42984917
0.77267457 0.17763396 0.42986518
0.82230137 0.59497191 0.42988003
0.59546490 0.77208061 0.36076182
0.22769432 0.82317092 0.36074785
0.17664155 0.40433268 0.36073086
0.40028091 0.22554571 0.56629378
0.77558868 0.18067330 0.56512497
0.82125115 0.59300091 0.56663572
0.65788613 0.07540461 0.66659200
0.90366394 0.58045854 0.66920252
0.38675168 0.29232771 0.67059954
0.30091584 0.90624150 0.25695247
0.09329128 0.39447484 0.25695244
0.60416100 0.69726454 0.25708470
0.33461506 0.30646578 0.24075938
0.69322591 0.02767308 0.24081106
0.97189573 0.66507681 0.24082179
0.88361711 0.36853413 0.70693248
0.89093730 0.14271285 0.70745934
0.27910491 0.98991956 0.69169916
position of ions in cartesian coordinates (Angst):
5.26663050 0.13333535 13.69296291
4.77495723 4.45919909 13.74111657
1.30881961 2.04653666 13.69502744
-1.45635321 6.44023074 6.43852492
-1.04571987 2.10749451 6.43873370
2.50113031 4.62827171 6.43940674
5.22101888 0.23456247 10.81081168
4.77029483 4.40407375 10.82400744
1.40022307 1.96175370 10.81009693
-1.41989325 6.35549537 9.31642414
-0.98933008 2.18262624 9.31650278
2.40917329 4.64186537 9.31734245
5.18743178 0.22121781 7.88645727
4.82391549 4.38051714 7.88637385
1.40377220 1.98623094 7.88559305
-1.45739201 6.35569328 12.27500714
-1.01253508 2.20304150 12.23839423
2.37552383 4.58382730 12.21101901
-0.00003828 4.39272422 7.70528671
3.79257819 2.17928387 12.42775207
-0.01590180 4.40652910 10.82212063
3.80513448 2.19659607 9.33876242
-0.08950655 4.38635736 14.03260684
3.80519460 2.19522051 6.21994741
6.32363772 1.99730650 15.37290881
1.30964705 5.06234592 13.43534298
-1.51368984 5.61641147 13.92968861
-0.35685181 2.58959848 13.85963552
2.19481876 1.56597005 6.39084943
5.15523705 1.11527452 6.39117096
4.06513264 3.90430308 6.39172995
1.56684167 5.09708743 10.73980160
-1.43205023 5.43074903 10.81277693
-0.18867738 2.66787729 10.79402913
2.21712060 1.49776564 9.33846892
5.20417678 1.17069294 9.33881674
3.99386105 3.92115006 9.33913935
1.59372745 5.08838128 7.83754693
-1.39941709 5.42509091 7.83724343
-0.19424442 2.66474616 7.83687433
2.18794492 1.48645433 12.30272671
5.21478851 1.19072364 12.27733432
3.99336853 3.90816022 12.31015535
4.71961751 0.49695252 14.48170453
4.66825624 3.82549999 14.53841805
1.83088057 1.92657972 14.56876830
-1.15828393 5.97256585 5.58228984
-0.79103324 2.59977827 5.58228919
1.94458130 4.59530752 5.58516254
1.38032376 2.01975638 5.23049512
5.17017349 0.18237886 5.23161787
4.86552842 4.38317495 5.23185098
5.32207482 2.42881656 15.35810106
6.23703505 0.94054608 15.36954709
-1.64266204 6.52404437 15.02715733
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19847
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 19758
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19758
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 19758
maximum and minimum number of plane-waves per node : 19847 19758
maximum number of plane-waves: 19847
maximum index in each direction:
IXMAX= 12 IYMAX= 12 IZMAX= 35
IXMIN= -12 IYMIN= -12 IZMIN= -35
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 50 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 124630. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10089. kBytes
fftplans : 12392. kBytes
grid : 29209. kBytes
one-center: 168. kBytes
wavefun : 42772. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 25 NGZ = 71
(NGX = 80 NGY = 80 NGZ =216)
gives a total of 44375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 209.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2907
Maximum index for augmentation-charges 1307 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1440825E+04 (-0.7955604E+04)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44230.71960654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65813025
PAW double counting = 6735.15501260 -6448.35707545
entropy T*S EENTRO = 0.00511208
eigenvalues EBANDS = -412.82408809
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1440.82524567 eV
energy without entropy = 1440.82013359 energy(sigma->0) = 1440.82354165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1651438E+04 (-0.1601865E+04)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44230.71960654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65813025
PAW double counting = 6735.15501260 -6448.35707545
entropy T*S EENTRO = -0.02068152
eigenvalues EBANDS = -2064.23609998
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.61255982 eV
energy without entropy = -210.59187830 energy(sigma->0) = -210.60566598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.2231101E+03 (-0.2217087E+03)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44230.71960654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65813025
PAW double counting = 6735.15501260 -6448.35707545
entropy T*S EENTRO = -0.01717138
eigenvalues EBANDS = -2287.34972532
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.72267501 eV
energy without entropy = -433.70550364 energy(sigma->0) = -433.71695122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.8737119E+01 (-0.8714003E+01)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44230.71960654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65813025
PAW double counting = 6735.15501260 -6448.35707545
entropy T*S EENTRO = -0.01700136
eigenvalues EBANDS = -2296.08701422
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.45979390 eV
energy without entropy = -442.44279254 energy(sigma->0) = -442.45412678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2605306E+00 (-0.2602635E+00)
number of electron 208.9999991 magnetization
augmentation part 5.7799924 magnetization
Broyden mixing:
rms(total) = 0.51119E+01 rms(broyden)= 0.51100E+01
rms(prec ) = 0.54070E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44230.71960654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65813025
PAW double counting = 6735.15501260 -6448.35707545
entropy T*S EENTRO = -0.01593707
eigenvalues EBANDS = -2296.34860910
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.72032449 eV
energy without entropy = -442.70438742 energy(sigma->0) = -442.71501213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.5372363E+02 (-0.2158586E+02)
number of electron 208.9999988 magnetization
augmentation part 3.0293870 magnetization
Broyden mixing:
rms(total) = 0.23403E+01 rms(broyden)= 0.23395E+01
rms(prec ) = 0.23811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44675.94331339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.07285600
PAW double counting = 14336.46382039 -14054.71321036
entropy T*S EENTRO = -0.02426891
eigenvalues EBANDS = -1819.76034359
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.99669904 eV
energy without entropy = -388.97243014 energy(sigma->0) = -388.98860941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.9700858E+00 (-0.1034616E+01)
number of electron 208.9999987 magnetization
augmentation part 2.6875060 magnetization
Broyden mixing:
rms(total) = 0.11586E+01 rms(broyden)= 0.11584E+01
rms(prec ) = 0.11838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
1.3337 1.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44800.04883414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 404.77682585
PAW double counting = 22472.15694891 -22192.21094319
entropy T*S EENTRO = -0.01918233
eigenvalues EBANDS = -1698.58918920
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.02661327 eV
energy without entropy = -388.00743094 energy(sigma->0) = -388.02021916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.4890476E+00 (-0.1023654E+00)
number of electron 208.9999987 magnetization
augmentation part 2.7890882 magnetization
Broyden mixing:
rms(total) = 0.43880E+00 rms(broyden)= 0.43878E+00
rms(prec ) = 0.45400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
2.4274 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44862.78896245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 406.71927901
PAW double counting = 27137.53998229 -26858.80660029
entropy T*S EENTRO = -0.01637756
eigenvalues EBANDS = -1636.09264746
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.53756564 eV
energy without entropy = -387.52118807 energy(sigma->0) = -387.53210645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.1189643E+00 (-0.2665032E-01)
number of electron 208.9999987 magnetization
augmentation part 2.7602955 magnetization
Broyden mixing:
rms(total) = 0.81204E-01 rms(broyden)= 0.81188E-01
rms(prec ) = 0.91497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
2.3308 1.0605 1.0605 1.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44926.96079837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.06143412
PAW double counting = 30312.60553918 -30034.64357008
entropy T*S EENTRO = -0.01385703
eigenvalues EBANDS = -1573.37510998
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41860134 eV
energy without entropy = -387.40474431 energy(sigma->0) = -387.41398233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1039592E-02 (-0.3515565E-02)
number of electron 208.9999987 magnetization
augmentation part 2.7515669 magnetization
Broyden mixing:
rms(total) = 0.51870E-01 rms(broyden)= 0.51862E-01
rms(prec ) = 0.60630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.2207 2.2207 1.0332 1.1281 1.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44938.60005338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.17639678
PAW double counting = 30164.09584457 -29886.05868118
entropy T*S EENTRO = -0.01386385
eigenvalues EBANDS = -1561.92496551
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41756175 eV
energy without entropy = -387.40369790 energy(sigma->0) = -387.41294047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.2404815E-02 (-0.1053914E-02)
number of electron 208.9999987 magnetization
augmentation part 2.7549823 magnetization
Broyden mixing:
rms(total) = 0.17366E-01 rms(broyden)= 0.17361E-01
rms(prec ) = 0.26004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
2.3481 2.3481 1.0198 1.0877 1.1163 1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44954.50998397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.34005286
PAW double counting = 30122.83130067 -29844.75916909
entropy T*S EENTRO = -0.01336431
eigenvalues EBANDS = -1546.21175391
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41515694 eV
energy without entropy = -387.40179262 energy(sigma->0) = -387.41070217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.1393325E-03 (-0.3050437E-03)
number of electron 208.9999987 magnetization
augmentation part 2.7528509 magnetization
Broyden mixing:
rms(total) = 0.11244E-01 rms(broyden)= 0.11242E-01
rms(prec ) = 0.18352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
2.6579 2.6579 0.9675 1.0898 1.0898 1.2257 1.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44961.55698886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.41293578
PAW double counting = 30089.26784871 -29811.18454513
entropy T*S EENTRO = -0.01303095
eigenvalues EBANDS = -1539.24899797
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41501760 eV
energy without entropy = -387.40198666 energy(sigma->0) = -387.41067396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.6135880E-03 (-0.2089116E-03)
number of electron 208.9999987 magnetization
augmentation part 2.7526707 magnetization
Broyden mixing:
rms(total) = 0.67516E-02 rms(broyden)= 0.67491E-02
rms(prec ) = 0.11541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
2.7877 2.5768 1.3716 1.3716 1.1060 1.1060 0.9006 1.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44969.71994058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.47177750
PAW double counting = 30055.75043502 -29777.65386845
entropy T*S EENTRO = -0.01245151
eigenvalues EBANDS = -1531.15934399
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41563119 eV
energy without entropy = -387.40317969 energy(sigma->0) = -387.41148069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1089849E-02 (-0.6777336E-04)
number of electron 208.9999987 magnetization
augmentation part 2.7524565 magnetization
Broyden mixing:
rms(total) = 0.51527E-02 rms(broyden)= 0.51519E-02
rms(prec ) = 0.86351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
3.0363 2.5254 2.0119 1.0994 1.0994 1.0893 1.0893 0.8893 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44973.55982187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.48872331
PAW double counting = 30054.07231090 -29775.97665230
entropy T*S EENTRO = -0.01227203
eigenvalues EBANDS = -1527.33676988
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41672104 eV
energy without entropy = -387.40444901 energy(sigma->0) = -387.41263037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.8022598E-03 (-0.3039136E-04)
number of electron 208.9999987 magnetization
augmentation part 2.7525135 magnetization
Broyden mixing:
rms(total) = 0.30526E-02 rms(broyden)= 0.30521E-02
rms(prec ) = 0.57004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5973
3.7087 2.3729 2.3415 1.1936 1.1936 1.0676 1.0676 0.9065 1.0605 1.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44976.85699748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.49928215
PAW double counting = 30048.04616409 -29769.94906447
entropy T*S EENTRO = -0.01224202
eigenvalues EBANDS = -1524.05242639
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41752330 eV
energy without entropy = -387.40528128 energy(sigma->0) = -387.41344263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.7598943E-03 (-0.1517410E-04)
number of electron 208.9999987 magnetization
augmentation part 2.7525828 magnetization
Broyden mixing:
rms(total) = 0.22019E-02 rms(broyden)= 0.22015E-02
rms(prec ) = 0.38084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7354
4.6420 2.5996 2.5996 1.7518 1.0954 1.0954 1.3051 1.0898 1.0898 0.9103
0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44979.60788465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.50484798
PAW double counting = 30046.88116441 -29768.78310875
entropy T*S EENTRO = -0.01238824
eigenvalues EBANDS = -1521.30867475
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41828320 eV
energy without entropy = -387.40589495 energy(sigma->0) = -387.41415378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.9847296E-03 (-0.1434849E-05)
number of electron 208.9999987 magnetization
augmentation part 2.7525713 magnetization
Broyden mixing:
rms(total) = 0.11701E-02 rms(broyden)= 0.11697E-02
rms(prec ) = 0.20067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8063
5.4767 3.0282 2.4247 2.1685 1.1581 1.1581 1.1149 1.1149 1.0689 1.0689
0.9468 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44981.58484049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.50305404
PAW double counting = 30051.22568180 -29773.12788703
entropy T*S EENTRO = -0.01281744
eigenvalues EBANDS = -1519.33021962
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41926793 eV
energy without entropy = -387.40645049 energy(sigma->0) = -387.41499545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5114614E-03 (-0.1995331E-05)
number of electron 208.9999987 magnetization
augmentation part 2.7524802 magnetization
Broyden mixing:
rms(total) = 0.82248E-03 rms(broyden)= 0.82228E-03
rms(prec ) = 0.13205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8851
6.0369 3.4221 2.5201 2.0285 2.0285 1.1212 1.1212 1.2361 1.0867 1.0867
1.0439 0.8876 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44982.01180429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.50122296
PAW double counting = 30051.27123116 -29773.17317535
entropy T*S EENTRO = -0.01292757
eigenvalues EBANDS = -1518.90208712
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.41977939 eV
energy without entropy = -387.40685182 energy(sigma->0) = -387.41547020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.4860177E-03 (-0.4442423E-05)
number of electron 208.9999987 magnetization
augmentation part 2.7524679 magnetization
Broyden mixing:
rms(total) = 0.48246E-03 rms(broyden)= 0.48223E-03
rms(prec ) = 0.64538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9469
6.5871 4.0119 2.5551 2.5551 2.0103 1.1439 1.1439 1.2177 1.0913 1.0913
0.9599 0.9599 0.9999 0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44982.29391833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.50072356
PAW double counting = 30051.80959555 -29773.71164288
entropy T*S EENTRO = -0.01298682
eigenvalues EBANDS = -1518.61979730
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.42026541 eV
energy without entropy = -387.40727858 energy(sigma->0) = -387.41593646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1502907E-03 (-0.2239329E-05)
number of electron 208.9999987 magnetization
augmentation part 2.7524353 magnetization
Broyden mixing:
rms(total) = 0.53667E-03 rms(broyden)= 0.53646E-03
rms(prec ) = 0.59105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
6.6054 3.8980 2.5827 2.5827 1.9433 1.1638 1.1638 1.2227 1.0602 1.0602
1.0749 1.0749 0.9106 0.9106 0.5263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44982.32461612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.50041730
PAW double counting = 30050.42161205 -29772.32340924
entropy T*S EENTRO = -0.01297454
eigenvalues EBANDS = -1518.58920598
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.42041570 eV
energy without entropy = -387.40744116 energy(sigma->0) = -387.41609085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2123724E-04 (-0.2897593E-06)
number of electron 208.9999987 magnetization
augmentation part 2.7524322 magnetization
Broyden mixing:
rms(total) = 0.46844E-03 rms(broyden)= 0.46840E-03
rms(prec ) = 0.51549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8317
6.4842 3.8747 2.6818 2.6818 2.0794 1.1835 1.1835 1.1929 1.0798 1.0798
0.9914 0.9914 0.8872 0.8872 1.0144 1.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 138.00116113
Ewald energy TEWEN = 36671.10451525
-Hartree energ DENC = -44982.33720806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 409.50060828
PAW double counting = 30050.05081273 -29771.95260089
entropy T*S EENTRO = -0.01295714
eigenvalues EBANDS = -1518.57685267
atomic energy EATOM = 8616.80208444
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.42043693 eV
energy without entropy = -387.40747979 energy(sigma->0) = -387.41611789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------