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 2025.01.14 22:45:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 520.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 5
EDIFF = 1.0e-07
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 100
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.32 0.77 1.30
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Pt 04Feb2005
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 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 Pt 04Feb2005
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 11.63, 23.26] = [ 37.87,151.49] Ry
Optimized for a Real-space Cutoff 1.14 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 11.629 19.460 0.27E-03 0.65E-03 0.17E-06
0 8 11.629 12.209 0.25E-03 0.62E-03 0.16E-06
1 7 11.629 4.655 0.29E-03 0.85E-04 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 11.56, 23.12] = [ 37.43,149.72] Ry
Optimized for a Real-space Cutoff 1.04 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 11.561 115.676 0.20E-03 0.60E-03 0.21E-06
0 7 11.561 87.132 0.20E-03 0.59E-03 0.21E-06
1 7 11.561 4.429 0.23E-03 0.35E-03 0.15E-06
1 7 11.561 2.733 0.18E-03 0.25E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 14.36
optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry
Optimized for a Real-space Cutoff 1.45 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 11.633 66.195 0.39E-03 0.88E-04 0.25E-06
2 9 11.633 64.643 0.39E-03 0.88E-04 0.25E-06
0 10 11.633 95.520 0.13E-03 0.10E-04 0.16E-06
0 10 11.633 63.403 0.12E-03 0.10E-04 0.16E-06
1 10 11.633 19.961 0.25E-03 0.48E-03 0.25E-06
1 10 11.633 13.289 0.21E-03 0.40E-03 0.21E-06
PAW_PBE H 15Jun2001 :
energy of atom 1 EATOM= -12.4884
kinetic energy error for atom= 0.0014 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0071 (will be added to EATOM!!)
PAW_PBE Pt 04Feb2005 :
energy of atom 3 EATOM= -729.1176
kinetic energy error for atom= 0.0032 (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 0.648 0.825 0.929- 7 1.10
2 0.488 0.663 0.930- 7 1.10
3 0.558 0.749 0.864- 7 1.11
4 0.695 0.622 0.941- 8 1.10
5 0.765 0.709 0.876- 8 1.10
6 0.605 0.547 0.877- 8 1.10
7 0.586 0.725 0.906- 1 1.10 2 1.10 3 1.11 8 1.53
8 0.667 0.647 0.900- 4 1.10 5 1.10 6 1.10 7 1.53
9 0.009 0.016 0.651- 13 2.76 11 2.76 15 2.76 29 2.76 19 2.76 39 2.77 24 2.84 30 2.84
10 2.84
10 0.175 0.098 0.751- 32 2.76 24 2.76 14 2.76 20 2.76 30 2.76 12 2.76 15 2.84 9 2.84
13 2.84
11 0.008 0.265 0.651- 17 2.76 9 2.76 31 2.76 21 2.76 29 2.76 15 2.76 30 2.84 16 2.84
12 2.84
12 0.175 0.348 0.751- 30 2.76 16 2.76 22 2.76 10 2.76 18 2.76 32 2.76 15 2.84 21 2.84
11 2.84
13 0.258 0.015 0.651- 9 2.76 19 2.76 23 2.76 25 2.76 15 2.76 27 2.77 14 2.84 10 2.84
20 2.85
14 0.425 0.098 0.751- 40 2.76 20 2.76 32 2.76 10 2.76 28 2.76 26 2.76 25 2.84 13 2.84
27 2.84
15 0.259 0.266 0.651- 33 2.76 21 2.76 9 2.76 27 2.76 11 2.76 13 2.76 32 2.83 12 2.84
10 2.84
16 0.925 0.348 0.751- 28 2.76 26 2.76 12 2.76 18 2.76 38 2.76 30 2.76 31 2.84 11 2.84
17 2.84
17 0.009 0.515 0.651- 11 2.76 21 2.76 31 2.76 23 2.76 19 2.76 37 2.76 38 2.84 16 2.84
18 2.84
18 0.175 0.598 0.751- 38 2.76 22 2.76 16 2.76 12 2.76 20 2.76 40 2.76 23 2.84 17 2.84
21 2.84
19 0.008 0.765 0.651- 23 2.76 37 2.76 39 2.76 17 2.76 13 2.76 9 2.76 24 2.83 38 2.84
20 2.85
20 0.175 0.849 0.751- 40 2.76 14 2.76 24 2.76 10 2.76 38 2.76 18 2.76 23 2.85 19 2.85
13 2.85
21 0.258 0.515 0.651- 15 2.76 17 2.76 11 2.76 23 2.76 33 2.76 35 2.76 22 2.83 12 2.84
18 2.84
22 0.425 0.598 0.751- 18 2.76 12 2.76 40 2.76 36 2.76 32 2.77 34 2.77 21 2.83 33 2.83
35 2.84
23 0.258 0.765 0.651- 35 2.76 17 2.76 21 2.76 19 2.76 13 2.76 25 2.76 40 2.83 18 2.84
20 2.85
24 0.925 0.849 0.751- 10 2.76 20 2.76 30 2.76 38 2.76 34 2.77 36 2.77 19 2.83 39 2.84
9 2.84
25 0.509 0.015 0.651- 35 2.76 29 2.76 31 2.76 23 2.76 13 2.76 27 2.77 26 2.84 14 2.84
40 2.84
26 0.675 0.099 0.751- 28 2.76 16 2.76 36 2.76 14 2.76 40 2.76 30 2.76 25 2.84 29 2.84
31 2.84
27 0.509 0.266 0.651- 37 2.76 33 2.76 15 2.76 31 2.76 13 2.77 25 2.77 28 2.83 32 2.84
14 2.84
28 0.675 0.348 0.751- 26 2.76 16 2.76 14 2.76 34 2.76 32 2.76 38 2.77 27 2.83 31 2.84
37 2.84
29 0.759 0.015 0.651- 25 2.76 11 2.76 31 2.76 35 2.76 39 2.76 9 2.76 36 2.83 30 2.84
26 2.84
30 0.925 0.098 0.751- 12 2.76 16 2.76 10 2.76 24 2.76 36 2.76 26 2.76 29 2.84 11 2.84
9 2.84
31 0.759 0.265 0.651- 37 2.76 11 2.76 17 2.76 29 2.76 25 2.76 27 2.76 16 2.84 28 2.84
26 2.84
32 0.425 0.348 0.751- 10 2.76 14 2.76 12 2.76 34 2.76 28 2.76 22 2.77 15 2.83 27 2.84
33 2.84
33 0.508 0.515 0.651- 15 2.76 27 2.76 21 2.76 39 2.76 35 2.76 37 2.76 34 2.83 22 2.83
32 2.84
34 0.675 0.598 0.750- 28 2.76 38 2.76 32 2.76 24 2.77 22 2.77 36 2.77 37 2.83 33 2.83
39 2.84
35 0.508 0.765 0.651- 25 2.76 23 2.76 29 2.76 39 2.76 33 2.76 21 2.76 36 2.83 22 2.84
40 2.84
36 0.675 0.849 0.750- 26 2.76 40 2.76 30 2.76 22 2.76 24 2.77 34 2.77 35 2.83 29 2.83
39 2.83
37 0.758 0.515 0.651- 27 2.76 31 2.76 19 2.76 17 2.76 33 2.76 39 2.76 34 2.83 38 2.84
28 2.84
38 0.925 0.598 0.751- 18 2.76 16 2.76 20 2.76 34 2.76 24 2.76 28 2.77 17 2.84 37 2.84
19 2.84
39 0.759 0.765 0.651- 29 2.76 19 2.76 33 2.76 35 2.76 37 2.76 9 2.77 36 2.83 24 2.84
34 2.84
40 0.425 0.849 0.751- 14 2.76 20 2.76 36 2.76 26 2.76 22 2.76 18 2.76 23 2.83 25 2.84
35 2.84
LATTYP: Found a hexagonal cell.
ALAT = 11.0476000000
C/A-ratio = 2.1276114269
Lattice vectors:
A1 = ( 11.0476000000, 0.0000000000, 0.0000000000)
A2 = ( -5.5238000000, 9.5675022500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.5050000000)
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 .
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 : 2484.4300
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
position of ions in fractional coordinates (direct lattice)
0.647762760 0.824920960 0.928509920
0.487816530 0.662666390 0.929725510
0.558153890 0.748603150 0.864080770
0.694884590 0.621537750 0.941363430
0.765053980 0.709490480 0.876010370
0.605298610 0.547494890 0.876678800
0.586064870 0.724765770 0.906129550
0.667004990 0.646880380 0.899826620
0.008976210 0.015587260 0.650787440
0.175109510 0.098356850 0.750830060
0.008498700 0.265226500 0.650895010
0.174896170 0.348267910 0.750948410
0.258495600 0.015247690 0.650832350
0.424884100 0.098279840 0.750771500
0.258776030 0.265592430 0.651163850
0.925037570 0.348302320 0.750816730
0.008588110 0.515064030 0.650956650
0.174870130 0.598284780 0.751000380
0.008477960 0.765061560 0.650900720
0.175108150 0.848506380 0.751487730
0.258424410 0.515119600 0.651068240
0.424674810 0.598318300 0.750593230
0.258466700 0.765097280 0.651226500
0.925308920 0.848537990 0.750549400
0.508667170 0.015237720 0.650977760
0.675036940 0.098580550 0.750832000
0.508817190 0.265757900 0.651073990
0.675076060 0.348045600 0.750899410
0.758548190 0.015246630 0.650933630
0.925193700 0.098441200 0.750690180
0.758610210 0.265242890 0.650881710
0.424884350 0.348076370 0.750998130
0.508428890 0.515214800 0.651038330
0.675133560 0.598061010 0.750491550
0.508489110 0.765369790 0.650897130
0.674897160 0.848587080 0.750472310
0.758475030 0.515028940 0.651015120
0.925365890 0.598395480 0.750762920
0.758520120 0.765224810 0.650853920
0.424893090 0.848545090 0.750856390
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
----------------------------------------------------------------------------------------
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)
0.045258699 0.026130122 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052260244 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042544140 0.000000000 0.000000000 1.000000000
Length of vectors
0.052260244 0.052260244 0.042544140
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
0.045259 0.026130 0.000000 1.000000
0.000000 0.052260 0.000000 1.000000
0.045259 0.078390 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 200
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 573440
max r-space proj IRMAX = 2971 max aug-charges IRDMAX= 112025
dimension x,y,z NGX = 64 NGY = 64 NGZ = 140
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 280
support grid NGXF= 256 NGYF= 256 NGZF= 560
ions per type = 6 2 32
NGX,Y,Z is equivalent to a cutoff of 9.63, 9.63, 9.90 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.26, 19.26, 19.80 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 = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 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 = 520.0 eV 38.22 Ry 6.18 a.u. 20.54 20.54 43.70*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 100; NELMIN= 5; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.279E-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 = 1.00 12.01195.08
Ionic Valenz
ZVAL = 1.00 4.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 0.32 0.77 1.30
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 334.0000 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 = 0; SIGMA = 0.05 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 = 0.12E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 62.11 419.14
Fermi-wavevector in a.u.,A,eV,Ry = 0.838651 1.584821 9.569466 0.703336
Thomas-Fermi vector in A = 1.952741
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 33
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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
old parameters found on file WAVECAR:
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04525870 0.02613012 0.00000000 0.250
0.00000000 0.05226024 0.00000000 0.250
0.04525870 0.07839037 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)
0.64776276 0.82492096 0.92850992
0.48781653 0.66266639 0.92972551
0.55815389 0.74860315 0.86408077
0.69488459 0.62153775 0.94136343
0.76505398 0.70949048 0.87601037
0.60529861 0.54749489 0.87667880
0.58606487 0.72476577 0.90612955
0.66700499 0.64688038 0.89982662
0.00897621 0.01558726 0.65078744
0.17510951 0.09835685 0.75083006
0.00849870 0.26522650 0.65089501
0.17489617 0.34826791 0.75094841
0.25849560 0.01524769 0.65083235
0.42488410 0.09827984 0.75077150
0.25877603 0.26559243 0.65116385
0.92503757 0.34830232 0.75081673
0.00858811 0.51506403 0.65095665
0.17487013 0.59828478 0.75100038
0.00847796 0.76506156 0.65090072
0.17510815 0.84850638 0.75148773
0.25842441 0.51511960 0.65106824
0.42467481 0.59831830 0.75059323
0.25846670 0.76509728 0.65122650
0.92530892 0.84853799 0.75054940
0.50866717 0.01523772 0.65097776
0.67503694 0.09858055 0.75083200
0.50881719 0.26575790 0.65107399
0.67507606 0.34804560 0.75089941
0.75854819 0.01524663 0.65093363
0.92519370 0.09844120 0.75069018
0.75861021 0.26524289 0.65088171
0.42488435 0.34807637 0.75099813
0.50842889 0.51521480 0.65103833
0.67513356 0.59806101 0.75049155
0.50848911 0.76536979 0.65089713
0.67489716 0.84858708 0.75047231
0.75847503 0.51502894 0.65101512
0.92536589 0.59839548 0.75076292
0.75852012 0.76522481 0.65085392
0.42489309 0.84854509 0.75085639
position of ions in cartesian coordinates (Angst):
2.59952547 7.89243314 21.82462567
1.72876529 6.34006218 21.85319811
2.03112684 7.16226232 20.31021850
4.24355677 5.94656382 22.12674742
4.53292684 6.78805176 20.59062375
3.66284465 5.23815859 20.60633519
2.47114910 6.93419814 21.29857507
3.79556648 6.18902949 21.15042470
0.01306467 0.14913115 15.29675878
1.39123625 0.94102938 17.64826056
-1.37116790 2.53755514 15.29928721
0.00842065 3.33205401 17.65104238
2.77153080 0.14588231 15.29781439
4.15107140 0.94029259 17.64688411
1.39177460 2.54105617 15.30560629
8.29549270 3.33238323 17.64794724
-2.75023268 4.92787627 15.30073606
-1.37291022 5.72409098 17.65226393
-4.13238593 7.31972820 15.29942142
-2.75245474 8.11808670 17.66371909
0.00955187 4.92840793 15.30335898
1.38664681 5.72441168 17.64269387
-1.37080764 7.32006995 15.30707888
5.53528868 8.11838913 17.64166365
5.53538131 0.14578692 15.30123225
6.91299886 0.94316963 17.64830616
4.15321530 2.54263931 15.30349413
5.53543600 3.32992706 17.64989063
8.29591765 0.14587217 15.30019497
9.67740042 0.94183640 17.64497268
6.91567348 2.53771195 15.29897459
2.77124809 3.33022145 17.65221105
2.77097549 4.92931876 15.30265595
4.15503611 5.72195006 17.64030388
1.38983465 7.32267719 15.29933704
2.76856855 8.11885880 17.63985165
5.53441188 4.92754054 15.30211040
6.91765525 5.72515010 17.64668243
4.15287807 7.32129009 15.29832139
0.00685553 8.11845706 17.64887945
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 66969
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 66796
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 66796
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 66796
maximum and minimum number of plane-waves per node : 66969 66796
maximum number of plane-waves: 66969
maximum index in each direction:
IXMAX= 20 IYMAX= 20 IZMAX= 43
IXMIN= -21 IYMIN= -21 IZMIN= -43
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 84 to avoid them
WARNING: aliasing errors must be expected set NGZ to 180 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 1903386. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16899. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 87
(NGX =128 NGY =128 NGZ =280)
gives a total of 146247 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2845
Maximum index for augmentation-charges 108530 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.131
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2163498E+03 (-0.1779481E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9033880 magnetization
Broyden mixing:
rms(total) = 0.29110E+00 rms(broyden)= 0.29110E+00
rms(prec ) = 0.35272E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115016.32154870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62862387
PAW double counting = 28296.29380109 -27473.57635404
entropy T*S EENTRO = -0.08851908
eigenvalues EBANDS = -1741.05266131
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.34978451 eV
energy without entropy = -216.26126543 energy(sigma->0) = -216.30552497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1505159E+01 (-0.4424806E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9145802 magnetization
Broyden mixing:
rms(total) = 0.12146E+01 rms(broyden)= 0.12146E+01
rms(prec ) = 0.14391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1854
0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115012.47144175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62178793
PAW double counting = 28289.67376140 -27466.98517092
entropy T*S EENTRO = -0.07009246
eigenvalues EBANDS = -1746.39066184
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.85494398 eV
energy without entropy = -217.78485152 energy(sigma->0) = -217.81989775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1543558E+01 (-0.8934010E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9481822 magnetization
Broyden mixing:
rms(total) = 0.24556E+00 rms(broyden)= 0.24555E+00
rms(prec ) = 0.27469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2200
0.2200 0.2200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115010.86910650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61671041
PAW double counting = 28292.57412039 -27469.91456070
entropy T*S EENTRO = -0.09119074
eigenvalues EBANDS = -1746.39423271
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.31138618 eV
energy without entropy = -216.22019544 energy(sigma->0) = -216.26579081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.3923579E-01 (-0.1535890E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9356439 magnetization
Broyden mixing:
rms(total) = 0.17967E+00 rms(broyden)= 0.17967E+00
rms(prec ) = 0.20642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2933
0.3545 0.3545 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115010.63413616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61986026
PAW double counting = 28293.72623445 -27471.05167192
entropy T*S EENTRO = -0.09313963
eigenvalues EBANDS = -1746.60617105
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27215040 eV
energy without entropy = -216.17901076 energy(sigma->0) = -216.22558058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1167853E-01 (-0.4009306E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9344833 magnetization
Broyden mixing:
rms(total) = 0.56955E-01 rms(broyden)= 0.56954E-01
rms(prec ) = 0.64108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3591
0.4821 0.4821 0.2937 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115010.12059091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62372890
PAW double counting = 28293.75731488 -27471.05586434
entropy T*S EENTRO = -0.10000531
eigenvalues EBANDS = -1747.13192875
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26047187 eV
energy without entropy = -216.16046656 energy(sigma->0) = -216.21046921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3924304E-03 (-0.1689925E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9339644 magnetization
Broyden mixing:
rms(total) = 0.62747E-01 rms(broyden)= 0.62746E-01
rms(prec ) = 0.71864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4954
1.3056 0.3941 0.3941 0.2092 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115009.68739027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62523975
PAW double counting = 28293.89503373 -27471.17977328
entropy T*S EENTRO = -0.09950922
eigenvalues EBANDS = -1747.58133868
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26086430 eV
energy without entropy = -216.16135508 energy(sigma->0) = -216.21110969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2452050E-02 (-0.6603678E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9337183 magnetization
Broyden mixing:
rms(total) = 0.28022E-01 rms(broyden)= 0.28022E-01
rms(prec ) = 0.31674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5730
1.5273 0.6714 0.5193 0.3414 0.2087 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115009.19935324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62335653
PAW double counting = 28294.27658812 -27471.55314003
entropy T*S EENTRO = -0.09971195
eigenvalues EBANDS = -1748.07302533
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25841225 eV
energy without entropy = -216.15870030 energy(sigma->0) = -216.20855627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3006403E-03 (-0.3338080E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9334223 magnetization
Broyden mixing:
rms(total) = 0.28743E-01 rms(broyden)= 0.28743E-01
rms(prec ) = 0.32338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
2.0825 1.1245 0.4027 0.4027 0.1695 0.2179 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115008.83234368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62098915
PAW double counting = 28294.35452454 -27471.62681971
entropy T*S EENTRO = -0.09985683
eigenvalues EBANDS = -1748.44208002
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25871289 eV
energy without entropy = -216.15885606 energy(sigma->0) = -216.20878447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4887640E-04 (-0.2363184E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9334532 magnetization
Broyden mixing:
rms(total) = 0.29805E-01 rms(broyden)= 0.29805E-01
rms(prec ) = 0.34256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
2.2766 1.1819 0.4234 0.4234 0.2794 0.1710 0.2326 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115008.37105514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61792762
PAW double counting = 28294.24968528 -27471.51592900
entropy T*S EENTRO = -0.09960915
eigenvalues EBANDS = -1748.90655728
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25866401 eV
energy without entropy = -216.15905486 energy(sigma->0) = -216.20885944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2728353E-03 (-0.7251502E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9335181 magnetization
Broyden mixing:
rms(total) = 0.21537E-01 rms(broyden)= 0.21537E-01
rms(prec ) = 0.24807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
2.3387 1.2262 0.5833 0.5833 0.3106 0.3106 0.1698 0.2081 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115008.20144842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61676333
PAW double counting = 28294.10772766 -27471.37177357
entropy T*S EENTRO = -0.09972199
eigenvalues EBANDS = -1749.07681185
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25839118 eV
energy without entropy = -216.15866919 energy(sigma->0) = -216.20853018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1298807E-03 (-0.4699470E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9336466 magnetization
Broyden mixing:
rms(total) = 0.39011E-02 rms(broyden)= 0.39008E-02
rms(prec ) = 0.43831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
2.3641 1.2725 0.6214 0.6214 0.3383 0.3383 0.3019 0.1699 0.2093 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115008.00305090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61547438
PAW double counting = 28293.81449338 -27471.07601954
entropy T*S EENTRO = -0.09978867
eigenvalues EBANDS = -1749.27624361
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25826130 eV
energy without entropy = -216.15847262 energy(sigma->0) = -216.20836696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2852345E-04 (-0.7835537E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9337388 magnetization
Broyden mixing:
rms(total) = 0.33728E-02 rms(broyden)= 0.33727E-02
rms(prec ) = 0.38829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
2.3809 1.4073 0.8398 0.6097 0.6097 0.3233 0.3233 0.2520 0.1699 0.2096
0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115007.89479195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61465622
PAW double counting = 28293.71158154 -27470.97252448
entropy T*S EENTRO = -0.09977961
eigenvalues EBANDS = -1749.38430520
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25828982 eV
energy without entropy = -216.15851021 energy(sigma->0) = -216.20840002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.5482382E-04 (-0.1719793E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9338380 magnetization
Broyden mixing:
rms(total) = 0.23346E-02 rms(broyden)= 0.23344E-02
rms(prec ) = 0.27446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
2.3885 1.4806 0.9368 0.6003 0.6003 0.3347 0.3347 0.1699 0.1894 0.2085
0.2745 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115007.74198747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61348203
PAW double counting = 28293.62222875 -27470.88277976
entropy T*S EENTRO = -0.09977510
eigenvalues EBANDS = -1749.53638674
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25834464 eV
energy without entropy = -216.15856954 energy(sigma->0) = -216.20845709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2528696E-04 (-0.6320346E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9338864 magnetization
Broyden mixing:
rms(total) = 0.19458E-02 rms(broyden)= 0.19455E-02
rms(prec ) = 0.23098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
2.3888 1.8481 1.0885 0.7411 0.7411 0.5152 0.3512 0.3069 0.2577 0.1699
0.1893 0.2083 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115007.67001217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61300241
PAW double counting = 28293.59857185 -27470.85889192
entropy T*S EENTRO = -0.09976741
eigenvalues EBANDS = -1749.60814635
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25836993 eV
energy without entropy = -216.15860252 energy(sigma->0) = -216.20848623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.6797593E-04 (-0.7895198E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9339621 magnetization
Broyden mixing:
rms(total) = 0.10855E-02 rms(broyden)= 0.10851E-02
rms(prec ) = 0.12928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.2910 2.2910 1.0902 0.7966 0.7966 0.5433 0.3370 0.3136 0.3136 0.2723
0.1699 0.2094 0.1894 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115007.47574683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61175236
PAW double counting = 28293.55622898 -27470.81589323
entropy T*S EENTRO = -0.09976132
eigenvalues EBANDS = -1749.80189153
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25843791 eV
energy without entropy = -216.15867658 energy(sigma->0) = -216.20855724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4216489E-04 (-0.4620027E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9340102 magnetization
Broyden mixing:
rms(total) = 0.45670E-03 rms(broyden)= 0.45560E-03
rms(prec ) = 0.59883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
2.5299 2.5299 1.1607 1.1607 0.7254 0.7254 0.5266 0.3518 0.3007 0.3007
0.2578 0.1699 0.2092 0.1906 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115007.34950294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61096386
PAW double counting = 28293.54440570 -27470.80372632
entropy T*S EENTRO = -0.09975369
eigenvalues EBANDS = -1749.92774035
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848007 eV
energy without entropy = -216.15872639 energy(sigma->0) = -216.20860323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.6308007E-04 (-0.5191954E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9340635 magnetization
Broyden mixing:
rms(total) = 0.41900E-03 rms(broyden)= 0.41780E-03
rms(prec ) = 0.51600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7671
2.8635 2.5406 1.2299 1.2299 0.7356 0.7356 0.5078 0.4597 0.3392 0.3237
0.2946 0.2558 0.1699 0.2092 0.1905 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115007.15949143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60982172
PAW double counting = 28293.55642640 -27470.81533838
entropy T*S EENTRO = -0.09974996
eigenvalues EBANDS = -1750.11708516
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854315 eV
energy without entropy = -216.15879319 energy(sigma->0) = -216.20866817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2836884E-04 (-0.1949935E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9341120 magnetization
Broyden mixing:
rms(total) = 0.35232E-03 rms(broyden)= 0.35090E-03
rms(prec ) = 0.43049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
3.2633 2.4788 1.3050 1.3050 0.7807 0.7807 0.5895 0.5895 0.3409 0.3269
0.2945 0.2633 0.2633 0.1699 0.2093 0.1905 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115007.06551600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60929443
PAW double counting = 28293.57503736 -27470.83377655
entropy T*S EENTRO = -0.09974802
eigenvalues EBANDS = -1750.21073641
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25857152 eV
energy without entropy = -216.15882350 energy(sigma->0) = -216.20869751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2292982E-04 (-0.1253046E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9341416 magnetization
Broyden mixing:
rms(total) = 0.36867E-03 rms(broyden)= 0.36731E-03
rms(prec ) = 0.43660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7979
3.6645 2.4609 1.6017 1.1612 0.8545 0.8545 0.6315 0.5921 0.3645 0.3645
0.3021 0.3021 0.2574 0.1699 0.2093 0.1879 0.1904 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.98930669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60888862
PAW double counting = 28293.60649751 -27470.86513246
entropy T*S EENTRO = -0.09974820
eigenvalues EBANDS = -1750.28666689
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25859445 eV
energy without entropy = -216.15884625 energy(sigma->0) = -216.20872035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1746572E-04 (-0.8807066E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9341617 magnetization
Broyden mixing:
rms(total) = 0.32009E-03 rms(broyden)= 0.31853E-03
rms(prec ) = 0.37341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
4.1432 2.4547 1.7372 1.1462 1.0298 1.0298 0.7040 0.7040 0.5276 0.3588
0.3206 0.3206 0.2896 0.2572 0.1699 0.2092 0.1906 0.1879 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.92973736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60858197
PAW double counting = 28293.63778262 -27470.89633919
entropy T*S EENTRO = -0.09974692
eigenvalues EBANDS = -1750.34602670
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25861191 eV
energy without entropy = -216.15886500 energy(sigma->0) = -216.20873846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2063901E-04 (-0.1010607E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9341757 magnetization
Broyden mixing:
rms(total) = 0.20414E-03 rms(broyden)= 0.20167E-03
rms(prec ) = 0.23576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
5.2402 2.4769 2.1839 1.4023 1.0517 1.0517 0.7498 0.7498 0.5335 0.3811
0.3428 0.3428 0.3101 0.2879 0.2570 0.1699 0.2092 0.1882 0.1900 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.86573713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60828475
PAW double counting = 28293.68313440 -27470.94158827
entropy T*S EENTRO = -0.09974618
eigenvalues EBANDS = -1750.40985379
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25863255 eV
energy without entropy = -216.15888638 energy(sigma->0) = -216.20875946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1594923E-04 (-0.7959911E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9341898 magnetization
Broyden mixing:
rms(total) = 0.95617E-04 rms(broyden)= 0.90234E-04
rms(prec ) = 0.11080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
5.5925 2.5438 2.3259 1.4178 1.0520 1.0520 0.7628 0.7628 0.6141 0.5534
0.3846 0.3515 0.3140 0.3140 0.2905 0.2571 0.1699 0.2092 0.1881 0.1907
0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.81386412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60805935
PAW double counting = 28293.72328235 -27470.98166760
entropy T*S EENTRO = -0.09974532
eigenvalues EBANDS = -1750.46158682
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25864850 eV
energy without entropy = -216.15890318 energy(sigma->0) = -216.20877584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.6734146E-05 (-0.1550268E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9341959 magnetization
Broyden mixing:
rms(total) = 0.84364E-04 rms(broyden)= 0.78211E-04
rms(prec ) = 0.93699E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9361
5.8635 2.6578 2.3817 1.4328 1.0821 1.0821 0.8466 0.7804 0.7804 0.5413
0.3681 0.3635 0.3203 0.3203 0.2846 0.2846 0.2574 0.1699 0.2092 0.1907
0.1881 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.79709652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60800452
PAW double counting = 28293.73586282 -27470.99423800
entropy T*S EENTRO = -0.09974541
eigenvalues EBANDS = -1750.47831632
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25865524 eV
energy without entropy = -216.15890983 energy(sigma->0) = -216.20878253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4991172E-05 (-0.9843987E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9341989 magnetization
Broyden mixing:
rms(total) = 0.62256E-04 rms(broyden)= 0.53623E-04
rms(prec ) = 0.65907E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
6.1166 2.8318 2.4038 1.3584 1.2853 1.2853 0.9475 0.7561 0.7561 0.6449
0.5371 0.4032 0.3482 0.3162 0.3162 0.2907 0.1699 0.2572 0.2092 0.2395
0.1881 0.1907 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.78497805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60796701
PAW double counting = 28293.74241010 -27471.00077185
entropy T*S EENTRO = -0.09974571
eigenvalues EBANDS = -1750.49041538
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25866023 eV
energy without entropy = -216.15891452 energy(sigma->0) = -216.20878737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.5027585E-05 (-0.1059732E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9342017 magnetization
Broyden mixing:
rms(total) = 0.73862E-04 rms(broyden)= 0.66748E-04
rms(prec ) = 0.78242E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
6.4953 3.1735 2.4290 1.8810 1.4304 1.0530 1.0530 0.7609 0.7609 0.7363
0.5402 0.3953 0.3494 0.3148 0.3148 0.2906 0.1699 0.2581 0.2549 0.2092
0.1881 0.1907 0.1894 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.77321951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60793254
PAW double counting = 28293.74407921 -27471.00241711
entropy T*S EENTRO = -0.09974560
eigenvalues EBANDS = -1750.50216845
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25866526 eV
energy without entropy = -216.15891965 energy(sigma->0) = -216.20879245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3389388E-05 (-0.6855938E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9342035 magnetization
Broyden mixing:
rms(total) = 0.56836E-04 rms(broyden)= 0.47223E-04
rms(prec ) = 0.55483E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
6.7100 3.4072 2.4581 2.0911 1.4369 1.0636 1.0636 0.7944 0.7944 0.7018
0.7018 0.5338 0.4031 0.3484 0.3251 0.3132 0.2905 0.1699 0.2572 0.2586
0.2092 0.1907 0.1881 0.1894 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.76425124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60790574
PAW double counting = 28293.74390805 -27471.00222465
entropy T*S EENTRO = -0.09974582
eigenvalues EBANDS = -1750.51113439
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25866865 eV
energy without entropy = -216.15892283 energy(sigma->0) = -216.20879574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1964221E-05 (-0.2882235E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9342047 magnetization
Broyden mixing:
rms(total) = 0.59447E-04 rms(broyden)= 0.50335E-04
rms(prec ) = 0.57968E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0104
6.8843 3.6210 2.4996 2.2183 1.4452 1.0894 1.0894 0.8765 0.8765 0.7368
0.7368 0.5343 0.3983 0.1699 0.3397 0.3397 0.3135 0.3135 0.2886 0.2571
0.2734 0.2092 0.1881 0.1894 0.1907 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.75915834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60789000
PAW double counting = 28293.74141971 -27470.99972145
entropy T*S EENTRO = -0.09974572
eigenvalues EBANDS = -1750.51622848
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25867061 eV
energy without entropy = -216.15892489 energy(sigma->0) = -216.20879775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1080101E-05 (-0.1569923E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9342055 magnetization
Broyden mixing:
rms(total) = 0.53840E-04 rms(broyden)= 0.43571E-04
rms(prec ) = 0.49953E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
7.2107 4.0344 2.6112 2.3363 1.5259 1.1941 1.1941 0.9523 0.9523 0.7490
0.7490 0.7023 0.5399 0.4029 0.3504 0.1699 0.3186 0.3186 0.2887 0.2887
0.2092 0.2571 0.2610 0.1881 0.1894 0.1907 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.75604306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60787918
PAW double counting = 28293.73982887 -27470.99812273
entropy T*S EENTRO = -0.09974564
eigenvalues EBANDS = -1750.51934197
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25867169 eV
energy without entropy = -216.15892605 energy(sigma->0) = -216.20879887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1058077E-05 (-0.1897632E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9342058 magnetization
Broyden mixing:
rms(total) = 0.38802E-04 rms(broyden)= 0.22480E-04
rms(prec ) = 0.25779E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
7.3374 4.1893 2.6696 2.3597 1.6016 1.3710 1.0461 0.9540 0.9540 0.7513
0.7513 0.7042 0.5414 0.4059 0.1699 0.3589 0.3348 0.3348 0.3099 0.3099
0.2890 0.2092 0.2572 0.2578 0.1881 0.1894 0.1908 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.75252562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60786436
PAW double counting = 28293.73890855 -27470.99719811
entropy T*S EENTRO = -0.09974543
eigenvalues EBANDS = -1750.52285015
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25867275 eV
energy without entropy = -216.15892732 energy(sigma->0) = -216.20880003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2079250E-06 (-0.4904153E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9342063 magnetization
Broyden mixing:
rms(total) = 0.35333E-04 rms(broyden)= 0.15753E-04
rms(prec ) = 0.18141E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
7.4838 4.4060 2.7506 2.3827 1.8049 1.3942 1.0423 1.0423 0.7991 0.7991
0.7477 0.7477 0.7537 0.5376 0.4023 0.3494 0.1699 0.3225 0.3146 0.2898
0.2976 0.2572 0.2594 0.2092 0.1881 0.1894 0.1907 0.1912 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.75166842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60785983
PAW double counting = 28293.73891785 -27470.99720816
entropy T*S EENTRO = -0.09974541
eigenvalues EBANDS = -1750.52370231
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25867296 eV
energy without entropy = -216.15892754 energy(sigma->0) = -216.20880025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2093475E-06 (-0.3818792E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9342066 magnetization
Broyden mixing:
rms(total) = 0.32214E-04 rms(broyden)= 0.61219E-05
rms(prec ) = 0.74128E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
7.5543 4.4921 2.7850 2.3850 1.8926 1.4031 1.0546 1.0546 0.8806 0.8806
0.7514 0.7514 0.7302 0.5383 0.4106 0.3831 0.3497 0.3252 0.3127 0.3065
0.2901 0.2570 0.2596 0.1699 0.2092 0.1881 0.1895 0.1907 0.1912 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.75073703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60785445
PAW double counting = 28293.73923746 -27470.99753057
entropy T*S EENTRO = -0.09974536
eigenvalues EBANDS = -1750.52462576
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25867316 eV
energy without entropy = -216.15892780 energy(sigma->0) = -216.20880048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.8808638E-07 (-0.1719230E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9342066 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.45905025
-Hartree energ DENC = -115006.75026837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60785142
PAW double counting = 28293.73964554 -27470.99794096
entropy T*S EENTRO = -0.09974535
eigenvalues EBANDS = -1750.52508919
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25867325 eV
energy without entropy = -216.15892790 energy(sigma->0) = -216.20880058
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.5201 0.6991 1.2059
(the norm of the test charge is 1.0000)
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36 -75.8980 37 -75.9027 38 -75.8988 39 -75.8959 40 -75.8987
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98 -4.6850 2.00000
99 -4.6834 2.00000
100 -4.3175 2.00000
101 -4.3150 2.00000
102 -4.3122 2.00000
103 -4.3062 2.00000
104 -4.2596 2.00000
105 -4.2496 2.00000
106 -4.2243 2.00000
107 -4.2234 2.00000
108 -4.2164 2.00000
109 -4.2139 2.00000
110 -4.0778 2.00000
111 -4.0753 2.00000
112 -4.0567 2.00000
113 -4.0550 2.00000
114 -4.0523 2.00000
115 -4.0478 2.00000
116 -3.9993 2.00000
117 -3.9978 2.00000
118 -3.8791 2.00000
119 -3.8725 2.00000
120 -3.7870 2.00000
121 -3.7861 2.00000
122 -3.7837 2.00000
123 -3.7821 2.00000
124 -3.7400 2.00000
125 -3.7298 2.00000
126 -3.5178 2.00000
127 -3.5127 2.00000
128 -3.5105 2.00000
129 -3.5000 2.00000
130 -3.4650 2.00000
131 -3.4627 2.00000
132 -3.3834 2.00000
133 -3.3739 2.00000
134 -3.3251 2.00000
135 -3.3149 2.00000
136 -3.1720 2.00000
137 -3.1704 2.00000
138 -2.9192 2.00000
139 -2.9175 2.00000
140 -2.9167 2.00000
141 -2.9160 2.00000
142 -2.8897 2.00000
143 -2.8893 2.00000
144 -2.8870 2.00000
145 -2.8854 2.00000
146 -2.8229 2.00000
147 -2.8202 2.00000
148 -2.8188 2.00000
149 -2.8156 2.00000
150 -2.7836 2.00000
151 -2.7819 2.00000
152 -2.7601 2.00000
153 -2.7564 2.00000
154 -2.6755 2.00000
155 -2.6738 2.00000
156 -2.5873 2.00000
157 -2.5867 2.00000
158 -2.5782 2.00000
159 -2.5581 2.00000
160 -2.5252 2.00000
161 -2.5235 2.00000
162 -2.4735 2.00000
163 -2.4717 2.00000
164 -2.4707 2.00000
165 -2.4686 2.00000
166 -2.3094 1.93523
167 -2.3057 1.91847
168 -2.2355 0.80716
169 -2.2329 0.75150
170 -2.2261 0.61001
171 -2.2219 0.52910
172 -2.1576 0.01445
173 -2.1572 0.01397
174 -2.1557 0.01239
175 -2.1540 0.01084
176 -2.0257 0.00000
177 -2.0241 0.00000
178 -2.0239 0.00000
179 -2.0230 0.00000
180 -1.9221 0.00000
181 -1.9060 0.00000
182 -0.7785 0.00000
183 -0.7738 0.00000
184 -0.7658 0.00000
185 -0.7607 0.00000
186 -0.5605 0.00000
187 -0.5523 0.00000
188 0.1253 0.00000
189 0.1277 0.00000
190 0.1307 0.00000
191 0.1313 0.00000
192 0.2004 0.00000
193 0.2297 0.00000
194 1.5870 0.00000
195 1.5912 0.00000
196 1.5992 0.00000
197 1.6018 0.00000
198 1.7063 0.00000
199 1.7601 0.00000
200 2.8807 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-2.298 -3.951 0.002 0.001 0.000
-3.951 -6.709 0.005 0.003 0.001
0.002 0.005 -0.345 0.002 0.001
0.001 0.003 0.002 -0.348 0.000
0.000 0.001 0.001 0.000 -0.349
total augmentation occupancy for first ion, spin component: 1
3.341 -0.558 -0.370 -0.203 -0.047
-0.558 0.111 0.064 0.035 0.008
-0.370 0.064 0.043 0.019 0.004
-0.203 0.035 0.019 0.019 0.002
-0.047 0.008 0.004 0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 416.42684 416.42684 416.42684
Ewald 109086.51253108999.43708************ -68.95842 9.31191 -13.23413
Hartree113247.55569113181.90614************ -52.78553 6.64018 -9.70362
E(xc) -1454.84348 -1454.88722 -1474.83125 -0.02513 0.00648 -0.01011
Local ************************232263.32541 124.32369 -16.00058 23.50030
n-local 118.03290 117.12717 14.83199 -0.63921 0.07238 -0.11907
augment 1641.61636 1641.69324 1775.57572 -0.02708 -0.05592 -0.03110
Kinetic 4725.19306 4723.07726 5045.69770 -1.97061 0.09622 -0.35737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.3978915 -49.6177218 -0.2443242 -0.0822826 0.0706783 0.0449083
in kB -31.8560720 -31.9978378 -0.1575616 -0.0530630 0.0455795 0.0289608
external PRESSURE = -21.3371571 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+01 -.546E+02 -.179E+03 -.468E+00 0.594E+02 0.181E+03 -.599E+00 -.478E+01 -.261E+01 -.833E-06 0.384E-05 0.196E-05
0.467E+02 0.267E+02 -.180E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 -.618E-05 -.748E-06 0.165E-05
0.308E+02 -.162E+02 -.132E+03 -.330E+02 0.173E+02 0.127E+03 0.218E+01 -.112E+01 0.476E+01 -.276E-05 0.249E-06 -.688E-05
-.312E+02 0.170E+02 -.194E+03 0.335E+02 -.182E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 0.595E-05 0.146E-06 0.371E-05
-.464E+02 -.270E+02 -.147E+03 0.500E+02 0.299E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 0.683E-05 0.231E-05 -.555E-05
-.800E+00 0.541E+02 -.147E+03 0.192E+00 -.588E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 0.126E-05 -.452E-05 -.736E-05
0.656E+02 -.370E+02 -.654E+03 -.657E+02 0.371E+02 0.654E+03 0.121E+00 -.780E-01 -.539E-01 -.143E-04 0.706E-05 -.558E-05
-.657E+02 0.368E+02 -.652E+03 0.657E+02 -.368E+02 0.652E+03 -.641E-01 -.120E-01 -.361E-01 0.195E-04 -.432E-05 -.117E-04
-.363E+01 -.383E+01 0.115E+04 0.365E+01 0.385E+01 -.115E+04 -.482E-01 -.336E-01 -.711E+00 -.585E-04 -.120E-05 0.128E-03
-.365E+01 -.371E+00 -.103E+04 0.367E+01 0.360E+00 0.103E+04 -.151E-01 0.147E-01 0.688E+00 0.140E-04 0.101E-04 0.120E-03
0.813E-01 -.980E+00 0.114E+04 -.964E-01 0.975E+00 -.114E+04 0.509E-02 0.103E-01 -.711E+00 0.316E-04 -.509E-04 0.801E-04
0.125E+02 0.124E+02 -.103E+04 -.125E+02 -.124E+02 0.102E+04 0.415E-02 0.214E-01 0.695E+00 0.800E-04 -.167E-05 0.891E-04
-.129E+01 0.644E+00 0.114E+04 0.128E+01 -.650E+00 -.114E+04 0.100E-01 -.648E-02 -.673E+00 -.526E-04 0.612E-04 0.148E-03
0.420E+01 0.353E+01 -.103E+04 -.422E+01 -.356E+01 0.102E+04 0.198E-01 0.367E-01 0.687E+00 -.492E-04 0.377E-04 0.147E-03
0.148E+01 0.522E+01 0.114E+04 -.148E+01 -.520E+01 -.114E+04 -.141E-01 -.309E-01 -.699E+00 0.402E-07 0.419E-04 0.132E-03
-.391E+01 0.136E+01 -.103E+04 0.391E+01 -.136E+01 0.103E+04 0.277E-02 0.137E-01 0.678E+00 -.108E-04 0.154E-04 0.104E-03
-.140E+01 0.458E+00 0.114E+04 0.141E+01 -.472E+00 -.114E+04 -.250E-01 0.169E-01 -.695E+00 -.231E-04 -.235E-04 0.110E-03
0.145E+02 0.538E+01 -.102E+04 -.145E+02 -.537E+01 0.102E+04 0.218E-01 0.140E-01 0.699E+00 0.196E-04 0.499E-05 0.140E-03
-.721E+01 -.267E+01 0.115E+04 0.720E+01 0.267E+01 -.115E+04 0.196E-01 0.291E-01 -.692E+00 -.991E-04 -.106E-04 0.142E-03
-.339E+01 -.597E+01 -.104E+04 0.341E+01 0.597E+01 0.103E+04 -.124E-01 0.823E-02 0.645E+00 -.544E-04 0.213E-04 0.224E-03
0.655E+01 0.315E+01 0.115E+04 -.656E+01 -.317E+01 -.115E+04 -.201E-01 0.170E-01 -.706E+00 0.956E-04 -.302E-04 0.113E-03
0.330E+02 0.193E+02 -.965E+03 -.331E+02 -.194E+02 0.964E+03 0.712E-01 0.662E-01 0.782E+00 0.595E-04 -.219E-04 0.752E-04
0.523E+01 -.205E+01 0.114E+04 -.523E+01 0.204E+01 -.114E+04 -.300E-01 0.242E-01 -.673E+00 0.362E-04 -.276E-04 0.119E-03
-.288E+02 -.229E+02 -.988E+03 0.289E+02 0.229E+02 0.988E+03 -.397E-01 -.158E-01 0.688E+00 -.118E-04 -.266E-04 0.100E-03
0.521E+01 -.328E+01 0.115E+04 -.520E+01 0.329E+01 -.114E+04 -.380E-01 0.128E-01 -.714E+00 0.779E-04 0.217E-04 0.114E-03
0.496E+01 -.175E+02 -.102E+04 -.499E+01 0.176E+02 0.102E+04 0.237E-01 -.170E-01 0.696E+00 -.542E-05 -.249E-04 0.872E-04
-.417E+00 0.763E+01 0.114E+04 0.430E+00 -.760E+01 -.114E+04 -.183E-01 -.720E-01 -.713E+00 -.300E-04 0.717E-04 0.133E-03
-.145E+02 0.195E+02 -.101E+04 0.146E+02 -.195E+02 0.101E+04 -.141E-01 0.586E-01 0.707E+00 -.652E-04 0.422E-04 0.104E-03
-.165E-01 -.774E+01 0.115E+04 0.254E-01 0.774E+01 -.115E+04 -.106E-01 0.815E-02 -.721E+00 0.332E-04 -.483E-04 0.869E-04
-.558E+01 -.213E+02 -.102E+04 0.559E+01 0.213E+02 0.102E+04 -.154E-01 0.748E-02 0.685E+00 0.407E-04 -.544E-04 0.684E-04
-.115E+01 0.381E+00 0.114E+04 0.116E+01 -.375E+00 -.114E+04 -.250E-01 -.295E-02 -.691E+00 -.132E-05 -.227E-04 0.859E-04
0.602E+01 0.331E+02 -.101E+04 -.603E+01 -.331E+02 0.101E+04 0.124E-01 0.602E-01 0.698E+00 -.422E-05 0.176E-04 0.872E-04
0.189E+01 0.627E+01 0.116E+04 -.189E+01 -.627E+01 -.116E+04 -.316E-02 0.140E-01 -.740E+00 0.400E-05 0.307E-04 0.129E-03
-.216E+02 0.180E+02 -.940E+03 0.217E+02 -.180E+02 0.939E+03 -.345E-01 0.854E-01 0.972E+00 -.103E-04 0.540E-05 0.710E-04
0.689E+01 -.231E+01 0.116E+04 -.687E+01 0.232E+01 -.116E+04 -.229E-01 -.197E-01 -.756E+00 0.114E-03 -.286E-04 0.107E-03
0.357E+01 -.359E+02 -.952E+03 -.359E+01 0.360E+02 0.951E+03 0.159E-01 -.602E-01 0.826E+00 0.378E-04 -.475E-04 0.545E-04
-.699E+01 0.363E+01 0.115E+04 0.699E+01 -.364E+01 -.115E+04 -.472E-03 0.215E-01 -.733E+00 -.764E-04 0.265E-04 0.136E-03
-.257E+02 0.558E+01 -.101E+04 0.258E+02 -.557E+01 0.101E+04 -.483E-01 0.316E-02 0.706E+00 -.690E-04 0.363E-04 0.128E-03
-.492E+01 -.397E+01 0.116E+04 0.493E+01 0.397E+01 -.116E+04 -.127E-01 0.631E-02 -.767E+00 -.507E-04 -.102E-04 0.128E-03
0.281E+02 -.144E+02 -.100E+04 -.282E+02 0.144E+02 0.100E+04 0.555E-01 -.206E-02 0.717E+00 0.282E-04 -.135E-04 0.132E-03
-----------------------------------------------------------------------------------------------
-.556E-01 0.257E-01 -.170E+00 -.711E-14 0.135E-12 0.114E-12 -.132E+00 0.198E+00 0.649E-01 0.937E-05 0.434E-05 0.359E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.001066 -0.050535 -0.004009
1.72877 6.34006 21.85320 0.037959 0.022477 -0.010961
2.03113 7.16226 20.31022 0.023794 -0.009720 0.064299
4.24356 5.94656 22.12675 -0.018186 0.003433 -0.028139
4.53293 6.78805 20.59062 -0.024091 -0.034842 0.044606
3.66284 5.23816 20.60634 0.015851 0.038604 0.038490
2.47115 6.93420 21.29858 -0.007709 -0.004495 0.022383
3.79557 6.18903 21.15042 0.016687 -0.005723 0.019830
0.01306 0.14913 15.29676 -0.024783 -0.020922 0.003211
1.39124 0.94103 17.64826 0.011748 -0.001416 -0.005147
-1.37117 2.53756 15.29929 -0.005299 -0.000215 -0.001612
0.00842 3.33205 17.65104 0.004018 0.006840 -0.001916
2.77153 0.14588 15.29781 0.004286 -0.017929 0.044104
4.15107 0.94029 17.64688 0.000236 0.002082 -0.007170
1.39177 2.54106 15.30561 -0.011329 -0.023980 -0.013895
8.29549 3.33238 17.64795 0.003143 0.007033 -0.004963
-2.75023 4.92788 15.30074 -0.011893 -0.003131 -0.003587
-1.37291 5.72409 17.65226 0.000083 0.016248 -0.003744
-4.13239 7.31973 15.29942 0.014682 0.016472 0.025638
-2.75245 8.11809 17.66372 0.006139 0.006233 -0.071700
0.00955 4.92841 15.30336 -0.020200 -0.002880 -0.012079
1.38665 5.72441 17.64269 -0.000170 0.007025 -0.006942
-1.37081 7.32007 15.30708 -0.030545 0.013857 0.015461
5.53529 8.11839 17.64166 0.019095 0.005681 -0.007389
5.53538 0.14579 15.30123 -0.026387 0.008459 0.001192
6.91300 0.94317 17.64831 0.001227 0.008843 -0.006978
4.15322 2.54264 15.30349 -0.000725 -0.047142 -0.005647
5.53544 3.32993 17.64989 0.007723 0.001845 -0.005117
8.29592 0.14587 15.30019 0.002959 0.007707 -0.009073
9.67740 0.94184 17.64497 0.002030 0.011428 -0.007467
6.91567 2.53771 15.29897 -0.008162 -0.002404 0.001983
2.77125 3.33022 17.65221 0.003164 -0.001580 -0.005779
2.77098 4.92932 15.30266 -0.001155 0.003906 -0.004527
4.15504 5.72195 17.64030 0.010739 0.006394 -0.008258
1.38983 7.32268 15.29934 -0.002087 -0.013958 -0.016772
2.76857 8.11886 17.63985 0.004120 0.009230 -0.003643
5.53441 4.92754 15.30211 0.006309 0.012139 -0.012418
6.91766 5.72515 17.64668 0.010681 0.015449 -0.004996
4.15288 7.32129 15.29832 -0.001646 0.002069 -0.000430
0.00686 8.11846 17.64888 -0.011239 0.007418 -0.006836
-----------------------------------------------------------------------------------
total drift: -0.187331 0.223902 -0.101728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2586732529 eV
energy without entropy= -216.1589279013 energy(sigma->0) = -216.20880058
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.2 %
volume of typ 3: 11.9 %
total charge
# of ion s p d tot
------------------------------------------
1 0.166 0.002 0.000 0.169
2 0.166 0.002 0.000 0.169
3 0.165 0.002 0.000 0.167
4 0.166 0.002 0.000 0.168
5 0.166 0.002 0.000 0.168
6 0.166 0.002 0.000 0.168
7 0.668 1.495 0.026 2.189
8 0.669 1.494 0.026 2.189
9 0.364 0.208 7.206 7.778
10 0.365 0.209 7.205 7.779
11 0.365 0.209 7.205 7.779
12 0.365 0.208 7.206 7.779
13 0.364 0.207 7.206 7.777
14 0.365 0.209 7.204 7.779
15 0.365 0.209 7.205 7.779
16 0.365 0.209 7.205 7.779
17 0.365 0.209 7.205 7.779
18 0.365 0.209 7.205 7.779
19 0.364 0.208 7.206 7.777
20 0.364 0.207 7.206 7.777
21 0.365 0.209 7.205 7.779
22 0.364 0.208 7.208 7.781
23 0.365 0.208 7.205 7.778
24 0.365 0.209 7.206 7.780
25 0.364 0.208 7.206 7.778
26 0.365 0.209 7.206 7.779
27 0.365 0.208 7.206 7.779
28 0.365 0.208 7.206 7.779
29 0.365 0.209 7.205 7.779
30 0.365 0.209 7.205 7.779
31 0.365 0.208 7.205 7.778
32 0.364 0.208 7.207 7.780
33 0.365 0.209 7.205 7.779
34 0.363 0.208 7.208 7.779
35 0.365 0.208 7.206 7.779
36 0.364 0.208 7.209 7.781
37 0.365 0.209 7.205 7.779
38 0.365 0.208 7.206 7.779
39 0.364 0.208 7.206 7.779
40 0.365 0.209 7.206 7.780
--------------------------------------------------
tot 14.00 9.67 230.64 254.31
total amount of memory used by VASP MPI-rank0 1903386. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16899. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1010.955
User time (sec): 1005.268
System time (sec): 5.687
Elapsed time (sec): 1011.289
Maximum memory used (kb): 2986080.
Average memory used (kb): N/A
Minor page faults: 315026
Major page faults: 0
Voluntary context switches: 10447