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 22:46:42
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- 12 2.75 32 2.76 24 2.76 14 2.76 20 2.76 30 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 2.85
12 0.176 0.348 0.751- 32 2.75 22 2.75 10 2.75 30 2.77 18 2.77 16 2.78 15 2.83 21 2.84
11 2.85
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 2.84
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 12 2.83 32 2.83
10 2.84
16 0.925 0.348 0.751- 28 2.76 26 2.76 18 2.76 38 2.76 30 2.76 12 2.78 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 20 2.76 40 2.76 12 2.77 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 2.84
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 2.83 19 2.84
13 2.84
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- 12 2.75 18 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 20 2.83
18 2.84
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- 16 2.76 10 2.76 24 2.76 36 2.76 26 2.76 12 2.77 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- 12 2.75 10 2.76 14 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 20 2.76 16 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
0.176254170 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 0.750849730
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
0.17625417 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 0.75084973
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
0.02342329 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 17.64872290
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 1903385. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16898. 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 : 1640
total energy-change (2. order) :-0.2163536E+03 (-0.1729468E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9316505 magnetization
Broyden mixing:
rms(total) = 0.25677E+00 rms(broyden)= 0.25677E+00
rms(prec ) = 0.31032E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115021.85979423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63003343
PAW double counting = 28299.80540414 -27477.10390829
entropy T*S EENTRO = -0.10339521
eigenvalues EBANDS = -1751.17251471
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35361391 eV
energy without entropy = -216.25021870 energy(sigma->0) = -216.30191630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9231623E+00 (-0.2235889E+00)
number of electron 334.0000009 magnetization
augmentation part 99.8686837 magnetization
Broyden mixing:
rms(total) = 0.11099E+01 rms(broyden)= 0.11099E+01
rms(prec ) = 0.13044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1761
0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.18091012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62322149
PAW double counting = 28301.46154766 -27478.76566978
entropy T*S EENTRO = -0.08787914
eigenvalues EBANDS = -1751.77764728
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.27677621 eV
energy without entropy = -217.18889707 energy(sigma->0) = -217.23283664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.9569529E+00 (-0.2799572E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9456866 magnetization
Broyden mixing:
rms(total) = 0.22705E+00 rms(broyden)= 0.22705E+00
rms(prec ) = 0.25766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1960
0.1960 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115021.64672819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61209681
PAW double counting = 28303.69572183 -27481.01899816
entropy T*S EENTRO = -0.09226953
eigenvalues EBANDS = -1751.32020704
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.31982333 eV
energy without entropy = -216.22755379 energy(sigma->0) = -216.27368856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5365687E-01 (-0.1373577E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9367134 magnetization
Broyden mixing:
rms(total) = 0.11746E+00 rms(broyden)= 0.11745E+00
rms(prec ) = 0.13257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2452
0.2886 0.2886 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115021.87958794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61550574
PAW double counting = 28304.77475807 -27482.12589233
entropy T*S EENTRO = -0.09713340
eigenvalues EBANDS = -1751.00437755
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26616645 eV
energy without entropy = -216.16903306 energy(sigma->0) = -216.21759976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5239237E-02 (-0.9604342E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9357974 magnetization
Broyden mixing:
rms(total) = 0.16427E+00 rms(broyden)= 0.16427E+00
rms(prec ) = 0.19125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2861
0.5343 0.3201 0.1727 0.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115021.77833541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61988386
PAW double counting = 28304.66653309 -27482.00439298
entropy T*S EENTRO = -0.09361908
eigenvalues EBANDS = -1751.13203614
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27140569 eV
energy without entropy = -216.17778661 energy(sigma->0) = -216.22459615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.9542092E-02 (-0.5172455E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9347421 magnetization
Broyden mixing:
rms(total) = 0.71595E-01 rms(broyden)= 0.71595E-01
rms(prec ) = 0.81404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3061
0.5146 0.5146 0.1967 0.1967 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115021.94278638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62406096
PAW double counting = 28304.00800579 -27481.33201639
entropy T*S EENTRO = -0.09904686
eigenvalues EBANDS = -1750.97064169
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26186360 eV
energy without entropy = -216.16281674 energy(sigma->0) = -216.21234017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2793652E-02 (-0.8888489E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9342657 magnetization
Broyden mixing:
rms(total) = 0.35216E-01 rms(broyden)= 0.35216E-01
rms(prec ) = 0.38575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5104
1.1387 1.1387 0.2945 0.1998 0.1822 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115021.95158606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62655424
PAW double counting = 28303.37885650 -27480.69485391
entropy T*S EENTRO = -0.09939073
eigenvalues EBANDS = -1750.96921095
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25906995 eV
energy without entropy = -216.15967922 energy(sigma->0) = -216.20937459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1315548E-03 (-0.4244426E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9332238 magnetization
Broyden mixing:
rms(total) = 0.29499E-01 rms(broyden)= 0.29499E-01
rms(prec ) = 0.32563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
1.7323 0.9401 0.3077 0.3077 0.1931 0.1841 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.05923652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63150812
PAW double counting = 28301.31376987 -27478.61312954
entropy T*S EENTRO = -0.09973020
eigenvalues EBANDS = -1750.88294419
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25920150 eV
energy without entropy = -216.15947131 energy(sigma->0) = -216.20933641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.7391935E-03 (-0.1993011E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9331036 magnetization
Broyden mixing:
rms(total) = 0.10549E-01 rms(broyden)= 0.10549E-01
rms(prec ) = 0.11479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
1.9519 0.9050 0.8534 0.1087 0.3135 0.1854 0.1921 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.08936428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63274121
PAW double counting = 28300.49777581 -27477.79197291
entropy T*S EENTRO = -0.09978841
eigenvalues EBANDS = -1750.85841470
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846231 eV
energy without entropy = -216.15867390 energy(sigma->0) = -216.20856811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1360457E-04 (-0.6063756E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9332887 magnetization
Broyden mixing:
rms(total) = 0.92829E-02 rms(broyden)= 0.92828E-02
rms(prec ) = 0.10238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
2.1870 1.0523 0.9921 0.3247 0.3247 0.1087 0.1860 0.1911 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.09179203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63272191
PAW double counting = 28299.83302237 -27477.12609692
entropy T*S EENTRO = -0.09976936
eigenvalues EBANDS = -1750.85712284
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847591 eV
energy without entropy = -216.15870656 energy(sigma->0) = -216.20859124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.3642078E-04 (-0.2685675E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9334209 magnetization
Broyden mixing:
rms(total) = 0.57977E-02 rms(broyden)= 0.57976E-02
rms(prec ) = 0.65532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
2.3186 1.1117 1.0298 0.4802 0.3554 0.1087 0.1859 0.1911 0.2581 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.10295428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63276758
PAW double counting = 28299.39438661 -27476.68665946
entropy T*S EENTRO = -0.09975556
eigenvalues EBANDS = -1750.84678534
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25843949 eV
energy without entropy = -216.15868394 energy(sigma->0) = -216.20856171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.7812196E-06 (-0.1061570E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333815 magnetization
Broyden mixing:
rms(total) = 0.50221E-02 rms(broyden)= 0.50220E-02
rms(prec ) = 0.57400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.4414 1.1373 1.1373 0.7202 0.1087 0.3480 0.2813 0.2788 0.1873 0.1886
0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.11733355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63285617
PAW double counting = 28299.22945861 -27476.52135724
entropy T*S EENTRO = -0.09975195
eigenvalues EBANDS = -1750.83287173
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25843871 eV
energy without entropy = -216.15868676 energy(sigma->0) = -216.20856274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1132967E-04 (-0.4524934E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9333127 magnetization
Broyden mixing:
rms(total) = 0.19451E-02 rms(broyden)= 0.19448E-02
rms(prec ) = 0.21549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
2.4669 1.1779 1.1779 0.7488 0.3618 0.3618 0.3062 0.1087 0.2527 0.1852
0.1906 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.13216901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63298225
PAW double counting = 28299.10558765 -27476.39724973
entropy T*S EENTRO = -0.09974248
eigenvalues EBANDS = -1750.81839703
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25842738 eV
energy without entropy = -216.15868491 energy(sigma->0) = -216.20855614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1575539E-05 (-0.8580871E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332900 magnetization
Broyden mixing:
rms(total) = 0.89977E-03 rms(broyden)= 0.89922E-03
rms(prec ) = 0.10018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
2.4634 1.3545 1.0746 0.7580 0.7580 0.3967 0.1087 0.3138 0.2842 0.2634
0.1923 0.1871 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.13672617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63301534
PAW double counting = 28299.05085345 -27476.34255500
entropy T*S EENTRO = -0.09974311
eigenvalues EBANDS = -1750.81383444
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25842896 eV
energy without entropy = -216.15868585 energy(sigma->0) = -216.20855740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6702263E-05 (-0.2504373E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9333001 magnetization
Broyden mixing:
rms(total) = 0.70199E-03 rms(broyden)= 0.70129E-03
rms(prec ) = 0.78408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6433
2.4604 1.5330 1.0026 1.0026 0.7777 0.3954 0.1087 0.3158 0.3158 0.2767
0.2511 0.1857 0.1905 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.13957502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63301356
PAW double counting = 28298.97116596 -27476.26307807
entropy T*S EENTRO = -0.09973961
eigenvalues EBANDS = -1750.81078343
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25843566 eV
energy without entropy = -216.15869605 energy(sigma->0) = -216.20856586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.5193302E-05 (-0.9419075E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333065 magnetization
Broyden mixing:
rms(total) = 0.40565E-03 rms(broyden)= 0.40445E-03
rms(prec ) = 0.46808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6659
2.4552 1.7663 1.0591 1.0591 0.7260 0.7260 0.3951 0.1087 0.3283 0.2924
0.2532 0.2532 0.1861 0.1916 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.14197376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63302920
PAW double counting = 28298.91060770 -27476.20264852
entropy T*S EENTRO = -0.09973938
eigenvalues EBANDS = -1750.80827706
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25844085 eV
energy without entropy = -216.15870147 energy(sigma->0) = -216.20857116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.6686110E-05 (-0.6398830E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333095 magnetization
Broyden mixing:
rms(total) = 0.44131E-03 rms(broyden)= 0.44020E-03
rms(prec ) = 0.51563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
2.4425 2.3214 1.1377 1.1190 0.8424 0.8424 0.3887 0.1087 0.3206 0.3014
0.2652 0.2652 0.1858 0.1902 0.1902 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.14554783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63305599
PAW double counting = 28298.84861209 -27476.14076294
entropy T*S EENTRO = -0.09974049
eigenvalues EBANDS = -1750.80462533
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25844754 eV
energy without entropy = -216.15870706 energy(sigma->0) = -216.20857730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.7475341E-05 (-0.5870673E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333109 magnetization
Broyden mixing:
rms(total) = 0.21459E-03 rms(broyden)= 0.21231E-03
rms(prec ) = 0.25303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
2.5658 2.4467 1.2642 0.9684 0.9684 0.7985 0.4233 0.4233 0.1087 0.3329
0.2957 0.2671 0.2538 0.1863 0.1880 0.1919 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.15017812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63310153
PAW double counting = 28298.78072579 -27476.07299152
entropy T*S EENTRO = -0.09973979
eigenvalues EBANDS = -1750.79993386
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845502 eV
energy without entropy = -216.15871522 energy(sigma->0) = -216.20858512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.3849462E-05 (-0.1965409E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333089 magnetization
Broyden mixing:
rms(total) = 0.13512E-03 rms(broyden)= 0.13147E-03
rms(prec ) = 0.16368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7296
2.9019 2.4451 1.3668 1.0385 1.0385 0.8080 0.8080 0.4048 0.1087 0.3309
0.3041 0.3041 0.2586 0.2586 0.1859 0.1914 0.1893 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.15301307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63312449
PAW double counting = 28298.76074466 -27476.05304677
entropy T*S EENTRO = -0.09974051
eigenvalues EBANDS = -1750.79708863
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845886 eV
energy without entropy = -216.15871836 energy(sigma->0) = -216.20858861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.5361526E-05 (-0.2310682E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333046 magnetization
Broyden mixing:
rms(total) = 0.10095E-03 rms(broyden)= 0.96009E-04
rms(prec ) = 0.12026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7429
3.0317 2.4468 1.4134 1.1144 1.1144 0.8246 0.8246 0.6083 0.4193 0.1087
0.3322 0.3151 0.2897 0.2614 0.2531 0.1860 0.1915 0.1891 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.15728871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63315562
PAW double counting = 28298.74947011 -27476.04180445
entropy T*S EENTRO = -0.09974031
eigenvalues EBANDS = -1750.79281745
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846423 eV
energy without entropy = -216.15872391 energy(sigma->0) = -216.20859407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3714875E-05 (-0.1261906E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333029 magnetization
Broyden mixing:
rms(total) = 0.11779E-03 rms(broyden)= 0.11358E-03
rms(prec ) = 0.13452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7822
3.4899 2.4620 1.8017 1.3248 1.0105 0.9074 0.9074 0.7421 0.4135 0.1087
0.3287 0.3011 0.2891 0.2891 0.2560 0.2560 0.1860 0.1886 0.1912 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.16018540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63317239
PAW double counting = 28298.75369826 -27476.04604616
entropy T*S EENTRO = -0.09974040
eigenvalues EBANDS = -1750.78992760
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846794 eV
energy without entropy = -216.15872754 energy(sigma->0) = -216.20859774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.3861889E-05 (-0.1742492E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333016 magnetization
Broyden mixing:
rms(total) = 0.10042E-03 rms(broyden)= 0.95447E-04
rms(prec ) = 0.11122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7883
3.8329 2.4745 1.9892 1.3475 0.9366 0.9366 0.9185 0.7697 0.1087 0.4165
0.3648 0.3648 0.3225 0.2926 0.2596 0.2547 0.1859 0.1918 0.1895 0.1895
0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.16367187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63319296
PAW double counting = 28298.75848859 -27476.05085147
entropy T*S EENTRO = -0.09973979
eigenvalues EBANDS = -1750.78645119
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847180 eV
energy without entropy = -216.15873201 energy(sigma->0) = -216.20860191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1407894E-05 (-0.4429463E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333009 magnetization
Broyden mixing:
rms(total) = 0.73456E-04 rms(broyden)= 0.66500E-04
rms(prec ) = 0.77086E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8330
4.4982 2.5012 2.2028 1.3760 1.0548 1.0548 0.8455 0.8455 0.7252 0.4124
0.1087 0.3331 0.3159 0.2961 0.2961 0.2572 0.2572 0.1860 0.1922 0.1901
0.1901 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.16509324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63320186
PAW double counting = 28298.76071664 -27476.05308062
entropy T*S EENTRO = -0.09973998
eigenvalues EBANDS = -1750.78503884
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847321 eV
energy without entropy = -216.15873323 energy(sigma->0) = -216.20860322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1732951E-05 (-0.6374279E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333006 magnetization
Broyden mixing:
rms(total) = 0.48723E-04 rms(broyden)= 0.37422E-04
rms(prec ) = 0.42920E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
4.8914 2.5599 2.3166 1.4582 1.1411 1.1411 0.8582 0.8582 0.7149 0.7149
0.4107 0.1087 0.3386 0.3236 0.2973 0.2867 0.2601 0.2546 0.1860 0.1889
0.1894 0.1912 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.16695669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63321447
PAW double counting = 28298.76351563 -27476.05587178
entropy T*S EENTRO = -0.09974005
eigenvalues EBANDS = -1750.78319749
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847494 eV
energy without entropy = -216.15873489 energy(sigma->0) = -216.20860492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.9996402E-06 (-0.2676954E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332996 magnetization
Broyden mixing:
rms(total) = 0.41545E-04 rms(broyden)= 0.27430E-04
rms(prec ) = 0.31493E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8910
5.3024 2.7227 2.4100 1.6646 1.2025 1.2025 0.9021 0.9021 0.7584 0.7584
0.1087 0.4106 0.3381 0.3194 0.3194 0.3060 0.2928 0.2590 0.2552 0.1860
0.1888 0.1918 0.1904 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.16821027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63322263
PAW double counting = 28298.76547864 -27476.05782101
entropy T*S EENTRO = -0.09974012
eigenvalues EBANDS = -1750.78196678
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847594 eV
energy without entropy = -216.15873583 energy(sigma->0) = -216.20860588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.6433147E-06 (-0.2156819E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332987 magnetization
Broyden mixing:
rms(total) = 0.34751E-04 rms(broyden)= 0.15298E-04
rms(prec ) = 0.18418E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9138
5.6813 2.9332 2.4504 1.8100 1.2518 1.1440 0.9124 0.9124 0.7649 0.7649
0.6883 0.4115 0.1087 0.3395 0.3242 0.3081 0.2890 0.2890 0.2596 0.2549
0.1860 0.1888 0.1900 0.1916 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.16922657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63322892
PAW double counting = 28298.76631118 -27476.05864021
entropy T*S EENTRO = -0.09974032
eigenvalues EBANDS = -1750.78097056
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847659 eV
energy without entropy = -216.15873627 energy(sigma->0) = -216.20860643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3510650E-06 (-0.1100845E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332979 magnetization
Broyden mixing:
rms(total) = 0.33014E-04 rms(broyden)= 0.10787E-04
rms(prec ) = 0.13029E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
5.8802 3.1118 2.4606 1.8320 1.2610 1.1351 0.9106 0.9106 0.8308 0.8308
0.7346 0.1087 0.4101 0.3882 0.3354 0.3285 0.3104 0.2914 0.2815 0.2594
0.2551 0.1860 0.1888 0.1916 0.1901 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.16996979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323239
PAW double counting = 28298.76590273 -27476.05822481
entropy T*S EENTRO = -0.09974037
eigenvalues EBANDS = -1750.78023805
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847694 eV
energy without entropy = -216.15873657 energy(sigma->0) = -216.20860676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1510343E-06 (-0.5501879E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332976 magnetization
Broyden mixing:
rms(total) = 0.32603E-04 rms(broyden)= 0.94549E-05
rms(prec ) = 0.11296E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
6.1464 3.3099 2.4778 1.9710 1.4132 1.1503 1.1503 0.8779 0.8779 0.7822
0.7822 0.7120 0.4117 0.1087 0.3406 0.3272 0.3187 0.2897 0.2897 0.2548
0.2594 0.2699 0.1860 0.1888 0.1901 0.1916 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.17036433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323350
PAW double counting = 28298.76549115 -27476.05781115
entropy T*S EENTRO = -0.09974040
eigenvalues EBANDS = -1750.77984681
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847709 eV
energy without entropy = -216.15873669 energy(sigma->0) = -216.20860689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1571061E-06 (-0.5396695E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332974 magnetization
Broyden mixing:
rms(total) = 0.31854E-04 rms(broyden)= 0.64113E-05
rms(prec ) = 0.76733E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
6.3215 3.4421 2.4930 2.0963 1.5413 1.1929 1.1929 0.8925 0.8925 0.7905
0.7905 0.7264 0.1087 0.4127 0.3911 0.3436 0.3274 0.3274 0.2960 0.2908
0.2551 0.2593 0.2575 0.1860 0.1888 0.1901 0.1916 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.17082671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323442
PAW double counting = 28298.76391468 -27476.05623488
entropy T*S EENTRO = -0.09974035
eigenvalues EBANDS = -1750.77938535
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847725 eV
energy without entropy = -216.15873689 energy(sigma->0) = -216.20860707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.6870687E-07 (-0.2630503E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.14273755
-Hartree energ DENC = -115022.17105619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323458
PAW double counting = 28298.76294845 -27476.05527007
entropy T*S EENTRO = -0.09974035
eigenvalues EBANDS = -1750.77915470
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847731 eV
energy without entropy = -216.15873697 energy(sigma->0) = -216.20860714
--------------------------------------------------------------------------------------------------------
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)
1 -38.3414 2 -38.3431 3 -38.3503 4 -38.3759 5 -38.3597
6 -38.3724 7 -55.0344 8 -55.0576 9 -75.8920 10 -75.9079
11 -75.8965 12 -75.8980 13 -75.8885 14 -75.9061 15 -75.9067
16 -75.8942 17 -75.8998 18 -75.8935 19 -75.8950 20 -75.9027
21 -75.9035 22 -75.9005 23 -75.9036 24 -75.8958 25 -75.8945
26 -75.8981 27 -75.8991 28 -75.8954 29 -75.9009 30 -75.8953
31 -75.8963 32 -75.8987 33 -75.9041 34 -75.9040 35 -75.8977
36 -75.8989 37 -75.9030 38 -75.8966 39 -75.8958 40 -75.8968
E-fermi : -2.2439 XC(G=0): -3.6439 alpha+bet : -3.3746
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -15.3766 2.00000
2 -11.8559 2.00000
3 -10.5635 2.00000
4 -9.0344 2.00000
5 -8.7757 2.00000
6 -8.7740 2.00000
7 -8.7688 2.00000
8 -8.7655 2.00000
9 -8.7642 2.00000
10 -8.7588 2.00000
11 -8.1793 2.00000
12 -8.1786 2.00000
13 -8.1779 2.00000
14 -8.0994 2.00000
15 -8.0985 2.00000
16 -8.0981 2.00000
17 -7.6113 2.00000
18 -7.5948 2.00000
19 -7.5894 2.00000
20 -7.5888 2.00000
21 -7.5876 2.00000
22 -7.5820 2.00000
23 -7.3994 2.00000
24 -7.3623 2.00000
25 -7.1900 2.00000
26 -7.1861 2.00000
27 -7.1841 2.00000
28 -7.1460 2.00000
29 -7.1414 2.00000
30 -7.1398 2.00000
31 -7.1391 2.00000
32 -7.1374 2.00000
33 -7.1329 2.00000
34 -6.6940 2.00000
35 -6.6917 2.00000
36 -6.6895 2.00000
37 -6.6891 2.00000
38 -6.6878 2.00000
39 -6.6829 2.00000
40 -6.6095 2.00000
41 -6.6073 2.00000
42 -6.6066 2.00000
43 -6.6045 2.00000
44 -6.6016 2.00000
45 -6.5992 2.00000
46 -6.3353 2.00000
47 -6.3347 2.00000
48 -6.3324 2.00000
49 -6.3303 2.00000
50 -6.3267 2.00000
51 -6.3221 2.00000
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190 0.1304 0.00000
191 0.1309 0.00000
192 0.2022 0.00000
193 0.2295 0.00000
194 1.5871 0.00000
195 1.5933 0.00000
196 1.6006 0.00000
197 1.6022 0.00000
198 1.7059 0.00000
199 1.7611 0.00000
200 2.8786 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 109101.40890109015.52135************ -69.29362 9.83556 -13.38484
Hartree113262.01723113197.47299************ -52.85805 7.09928 -9.58552
E(xc) -1454.87594 -1454.91949 -1474.85299 -0.02707 0.00651 -0.01253
Local ************************232293.41648 124.67294 -16.98072 23.43217
n-local 118.15577 117.25036 15.12378 -0.64649 0.07403 -0.10472
augment 1641.65167 1641.73151 1775.45580 -0.00853 -0.05739 -0.00623
Kinetic 4725.34142 4723.22683 5045.56853 -1.92480 0.09357 -0.30227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.2981991 -49.5184512 -0.0336546 -0.0856098 0.0708378 0.0360616
in kB -31.7917816 -31.9338194 -0.0217034 -0.0552087 0.0456824 0.0232556
external PRESSURE = -21.2491015 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 -.618E-06 -.135E-05 0.356E-07
0.467E+02 0.267E+02 -.180E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 -.992E-07 -.115E-05 -.163E-05
0.308E+02 -.162E+02 -.132E+03 -.330E+02 0.173E+02 0.128E+03 0.218E+01 -.112E+01 0.476E+01 -.128E-06 -.254E-05 -.295E-05
-.312E+02 0.170E+02 -.194E+03 0.335E+02 -.182E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 -.154E-05 -.365E-06 0.242E-06
-.464E+02 -.271E+02 -.147E+03 0.501E+02 0.300E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 -.622E-05 0.103E-06 0.375E-05
-.821E+00 0.541E+02 -.147E+03 0.214E+00 -.587E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 -.599E-05 -.762E-06 0.104E-05
0.656E+02 -.370E+02 -.654E+03 -.657E+02 0.371E+02 0.654E+03 0.121E+00 -.780E-01 -.535E-01 -.519E-05 -.586E-05 -.416E-05
-.657E+02 0.367E+02 -.652E+03 0.658E+02 -.367E+02 0.652E+03 -.640E-01 -.118E-01 -.360E-01 -.146E-04 -.277E-05 0.401E-05
-.298E+01 -.406E+01 0.115E+04 0.299E+01 0.408E+01 -.115E+04 -.448E-01 -.349E-01 -.710E+00 -.124E-03 0.612E-04 0.202E-04
-.350E+01 0.978E+00 -.103E+04 0.350E+01 -.975E+00 0.103E+04 0.895E-02 -.465E-02 0.685E+00 -.534E-04 0.139E-03 0.383E-04
0.285E+00 -.135E+01 0.114E+04 -.310E+00 0.135E+01 -.114E+04 0.177E-01 0.174E-01 -.699E+00 0.541E-04 -.657E-04 0.232E-04
0.184E+02 0.125E+02 -.103E+04 -.183E+02 -.125E+02 0.102E+04 -.204E+00 0.169E-01 0.694E+00 0.811E-04 0.123E-06 -.225E-05
-.135E+01 -.413E+00 0.114E+04 0.134E+01 0.410E+00 -.114E+04 0.105E-01 0.137E-01 -.704E+00 0.307E-04 0.629E-04 -.523E-05
0.386E+01 0.376E+01 -.103E+04 -.387E+01 -.378E+01 0.103E+04 0.139E-01 0.315E-01 0.692E+00 -.679E-05 0.196E-04 0.216E-04
0.172E+01 0.542E+01 0.114E+04 -.173E+01 -.541E+01 -.114E+04 -.184E-02 -.379E-01 -.708E+00 -.388E-04 0.879E-04 0.689E-04
-.606E+01 0.136E+01 -.103E+04 0.605E+01 -.137E+01 0.103E+04 0.471E-01 0.163E-01 0.687E+00 0.120E-03 -.128E-03 0.741E-05
-.164E+01 0.120E+01 0.114E+04 0.165E+01 -.123E+01 -.114E+04 -.229E-01 0.189E-01 -.699E+00 0.135E-03 -.548E-04 -.570E-04
0.146E+02 0.670E+01 -.102E+04 -.147E+02 -.671E+01 0.102E+04 0.374E-01 0.402E-02 0.704E+00 0.218E-03 -.324E-04 -.242E-05
-.615E+01 -.191E+01 0.115E+04 0.613E+01 0.190E+01 -.115E+04 0.271E-02 0.210E-01 -.724E+00 -.477E-04 0.694E-04 -.692E-04
-.341E+01 -.564E+01 -.103E+04 0.342E+01 0.566E+01 0.103E+04 -.853E-02 0.121E-02 0.693E+00 0.716E-04 0.992E-04 0.378E-04
0.728E+01 0.330E+01 0.115E+04 -.729E+01 -.332E+01 -.115E+04 -.199E-01 0.163E-01 -.702E+00 0.138E-03 0.344E-04 0.383E-04
0.332E+02 0.180E+02 -.965E+03 -.333E+02 -.180E+02 0.964E+03 0.890E-01 0.841E-01 0.782E+00 0.317E-04 -.135E-04 -.540E-04
0.416E+01 -.124E+01 0.114E+04 -.416E+01 0.123E+01 -.114E+04 -.151E-01 0.132E-01 -.703E+00 0.206E-03 0.692E-05 -.304E-04
-.288E+02 -.229E+02 -.989E+03 0.288E+02 0.229E+02 0.989E+03 -.329E-01 -.166E-01 0.690E+00 -.157E-03 0.115E-03 0.149E-04
0.469E+01 -.351E+01 0.115E+04 -.467E+01 0.352E+01 -.114E+04 -.417E-01 0.115E-01 -.713E+00 0.114E-03 -.939E-04 -.379E-05
0.462E+01 -.177E+02 -.102E+04 -.464E+01 0.178E+02 0.102E+04 0.219E-01 -.176E-01 0.698E+00 0.681E-04 -.121E-03 -.427E-04
-.818E+00 0.752E+01 0.114E+04 0.831E+00 -.748E+01 -.114E+04 -.183E-01 -.749E-01 -.710E+00 -.669E-04 -.667E-05 0.648E-05
-.151E+02 0.195E+02 -.102E+04 0.151E+02 -.195E+02 0.101E+04 0.440E-02 0.580E-01 0.704E+00 -.102E-03 -.759E-04 0.429E-04
-.822E-01 -.799E+01 0.115E+04 0.902E-01 0.800E+01 -.115E+04 -.101E-01 0.665E-02 -.724E+00 -.191E-04 -.940E-04 0.260E-04
-.543E+01 -.227E+02 -.102E+04 0.543E+01 0.227E+02 0.102E+04 0.436E-02 0.210E-01 0.693E+00 -.406E-05 -.166E-04 -.326E-04
-.151E+01 0.324E+00 0.114E+04 0.152E+01 -.321E+00 -.114E+04 -.258E-01 0.368E-03 -.691E+00 0.547E-04 -.152E-03 -.311E-04
0.383E+01 0.331E+02 -.101E+04 -.386E+01 -.331E+02 0.101E+04 0.593E-01 0.562E-01 0.693E+00 -.136E-03 0.506E-04 0.295E-04
0.165E+01 0.598E+01 0.116E+04 -.165E+01 -.598E+01 -.116E+04 -.101E-02 0.144E-01 -.736E+00 -.132E-03 0.876E-04 0.443E-04
-.220E+02 0.177E+02 -.940E+03 0.220E+02 -.178E+02 0.939E+03 -.351E-01 0.853E-01 0.977E+00 -.225E-03 0.281E-04 0.345E-05
0.675E+01 -.243E+01 0.116E+04 -.674E+01 0.244E+01 -.116E+04 -.241E-01 -.179E-01 -.754E+00 0.553E-04 -.469E-05 0.350E-04
0.352E+01 -.362E+02 -.952E+03 -.354E+01 0.363E+02 0.952E+03 0.210E-01 -.521E-01 0.822E+00 -.631E-04 -.173E-04 -.809E-04
-.712E+01 0.378E+01 0.115E+04 0.712E+01 -.378E+01 -.115E+04 -.358E-02 0.208E-01 -.729E+00 -.142E-03 0.383E-05 -.560E-04
-.261E+02 0.580E+01 -.101E+04 0.261E+02 -.580E+01 0.101E+04 -.468E-01 0.106E-01 0.706E+00 -.203E-04 -.870E-05 0.554E-04
-.479E+01 -.405E+01 0.116E+04 0.479E+01 0.405E+01 -.116E+04 -.140E-01 0.536E-02 -.763E+00 -.214E-03 0.571E-04 -.522E-06
0.281E+02 -.144E+02 -.101E+04 -.282E+02 0.144E+02 0.100E+04 0.477E-01 -.280E-02 0.720E+00 0.149E-03 -.366E-04 -.554E-04
-----------------------------------------------------------------------------------------------
-.556E-01 0.251E-01 -.168E+00 0.178E-12 0.149E-12 -.227E-12 -.130E+00 0.194E+00 0.647E-01 -.574E-04 -.141E-04 -.949E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.001103 -0.050412 -0.003945
1.72877 6.34006 21.85320 0.037933 0.022559 -0.010883
2.03113 7.16226 20.31022 0.023784 -0.009586 0.064359
4.24356 5.94656 22.12675 -0.018209 0.003534 -0.028075
4.53293 6.78805 20.59062 -0.024109 -0.034669 0.044591
3.66284 5.23816 20.60634 0.015855 0.038753 0.038588
2.47115 6.93420 21.29858 -0.007706 -0.004336 0.022412
3.79557 6.18903 21.15042 0.016557 -0.005719 0.019850
0.01306 0.14913 15.29676 -0.029184 -0.019095 0.003467
1.39124 0.94103 17.64826 0.013811 -0.007059 0.003280
-1.37117 2.53756 15.29929 -0.002087 0.007738 0.017079
0.02342 3.33205 17.65104 -0.107517 0.001863 0.000962
2.77153 0.14588 15.29781 0.003876 0.005385 0.014947
4.15107 0.94029 17.64688 0.010590 0.007273 -0.005143
1.39177 2.54106 15.30561 -0.007662 -0.031166 -0.034278
8.29549 3.33238 17.64795 0.036468 0.007435 -0.013738
-2.75023 4.92788 15.30074 -0.006463 -0.010460 -0.000234
-1.37291 5.72409 17.65226 0.012464 -0.009822 -0.006327
-4.13239 7.31973 15.29942 -0.005116 0.005732 -0.003153
-2.75245 8.11809 17.64872 0.006424 0.013515 -0.003477
0.00955 4.92841 15.30336 -0.029840 -0.003032 -0.011212
1.38665 5.72441 17.64269 0.010603 0.023095 -0.001204
-1.37081 7.32007 15.30708 -0.010937 0.002204 -0.013943
5.53529 8.11839 17.64166 0.005944 0.007753 -0.006458
5.53538 0.14579 15.30123 -0.021254 0.010304 0.001428
6.91300 0.94317 17.64831 0.005305 0.012670 -0.005804
4.15322 2.54264 15.30349 -0.001433 -0.046530 -0.005166
5.53544 3.32993 17.64989 -0.001398 0.001295 -0.005740
8.29592 0.14587 15.30019 0.002524 0.007950 -0.010267
9.67740 0.94184 17.64497 0.010332 0.025755 -0.012432
6.91567 2.53771 15.29897 -0.008706 -0.002118 0.000776
2.77125 3.33022 17.65221 0.039955 -0.001140 0.007203
2.77098 4.92932 15.30266 0.004377 0.007798 -0.009739
4.15504 5.72195 17.64030 0.011914 0.008691 -0.004341
1.38983 7.32268 15.29934 -0.002218 -0.014306 -0.015909
2.76857 8.11886 17.63985 0.006025 0.003303 -0.005055
5.53441 4.92754 15.30211 0.004438 0.011877 -0.011480
6.91766 5.72515 17.64668 0.010349 0.002233 -0.005550
4.15288 7.32129 15.29832 -0.001999 0.001026 0.000406
0.00686 8.11846 17.64888 -0.002584 0.009708 -0.005793
-----------------------------------------------------------------------------------
total drift: -0.186031 0.219524 -0.103637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2584773150 eV
energy without entropy= -216.1587369679 energy(sigma->0) = -216.20860714
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.208 7.205 7.778
12 0.365 0.208 7.206 7.779
13 0.364 0.207 7.206 7.778
14 0.365 0.209 7.205 7.779
15 0.365 0.209 7.205 7.779
16 0.364 0.208 7.206 7.778
17 0.365 0.209 7.205 7.778
18 0.364 0.208 7.206 7.778
19 0.364 0.208 7.206 7.778
20 0.365 0.209 7.205 7.779
21 0.365 0.209 7.205 7.779
22 0.364 0.209 7.208 7.781
23 0.365 0.209 7.205 7.779
24 0.365 0.208 7.207 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 0.364 0.208 7.206 7.778
31 0.365 0.208 7.205 7.778
32 0.365 0.209 7.207 7.781
33 0.365 0.209 7.206 7.779
34 0.363 0.208 7.208 7.779
35 0.365 0.208 7.206 7.779
36 0.364 0.209 7.208 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 7.778
40 0.365 0.208 7.207 7.780
--------------------------------------------------
tot 14.00 9.67 230.64 254.31
total amount of memory used by VASP MPI-rank0 1903385. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16898. 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): 933.979
User time (sec): 928.172
System time (sec): 5.807
Elapsed time (sec): 934.338
Maximum memory used (kb): 2971352.
Average memory used (kb): N/A
Minor page faults: 336578
Major page faults: 0
Voluntary context switches: 9926