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 22:28:44
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 12 2.84
16 2.85
12 0.175 0.348 0.751- 30 2.76 22 2.76 10 2.76 18 2.76 32 2.76 16 2.78 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 2.84
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 32 2.83 12 2.84
10 2.84
16 0.924 0.348 0.751- 28 2.75 26 2.75 38 2.75 18 2.77 30 2.77 12 2.78 31 2.83 17 2.84
11 2.85
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 12 2.76 20 2.76 40 2.76 16 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- 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 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- 16 2.75 28 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- 16 2.75 26 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 10 2.76 24 2.76 36 2.76 26 2.76 16 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 2.83 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- 16 2.75 18 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
0.923679570 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
0.17489617 0.34826791 0.75094841
0.25849560 0.01524769 0.65083235
0.42488410 0.09827984 0.75077150
0.25877603 0.26559243 0.65116385
0.92367957 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
0.00842065 3.33205401 17.65104238
2.77153080 0.14588231 15.29781439
4.15107140 0.94029259 17.64688411
1.39177460 2.54105617 15.30560629
8.28049006 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 1903388. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16901. 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 2846
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 : 1632
total energy-change (2. order) :-0.2163537E+03 (-0.1731138E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9315855 magnetization
Broyden mixing:
rms(total) = 0.25668E+00 rms(broyden)= 0.25668E+00
rms(prec ) = 0.31021E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115021.81507965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63003582
PAW double counting = 28299.80702166 -27477.10557613
entropy T*S EENTRO = -0.10329538
eigenvalues EBANDS = -1751.08809952
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35366177 eV
energy without entropy = -216.25036639 energy(sigma->0) = -216.30201408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.9219060E+00 (-0.2204014E+00)
number of electron 334.0000009 magnetization
augmentation part 99.8692471 magnetization
Broyden mixing:
rms(total) = 0.11085E+01 rms(broyden)= 0.11085E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1762
0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.03327644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62648052
PAW double counting = 28301.49838720 -27478.80289633
entropy T*S EENTRO = -0.08735456
eigenvalues EBANDS = -1751.79823959
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.27556777 eV
energy without entropy = -217.18821321 energy(sigma->0) = -217.23189049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9559923E+00 (-0.2776512E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9456496 magnetization
Broyden mixing:
rms(total) = 0.22657E+00 rms(broyden)= 0.22657E+00
rms(prec ) = 0.25708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1962
0.1962 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115021.56139478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61312373
PAW double counting = 28303.71444054 -27481.03781321
entropy T*S EENTRO = -0.09203360
eigenvalues EBANDS = -1751.27722960
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.31957549 eV
energy without entropy = -216.22754189 energy(sigma->0) = -216.27355869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.5343882E-01 (-0.1364784E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9367941 magnetization
Broyden mixing:
rms(total) = 0.11764E+00 rms(broyden)= 0.11764E+00
rms(prec ) = 0.13278E+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 = 91483.01350801
-Hartree energ DENC = -115021.79336842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61639170
PAW double counting = 28304.78015979 -27482.13126699
entropy T*S EENTRO = -0.09708339
eigenvalues EBANDS = -1750.96230080
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26613667 eV
energy without entropy = -216.16905328 energy(sigma->0) = -216.21759498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5178930E-02 (-0.9580896E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9358367 magnetization
Broyden mixing:
rms(total) = 0.16374E+00 rms(broyden)= 0.16374E+00
rms(prec ) = 0.19063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2865
0.5359 0.3198 0.1728 0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115021.68729815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62078812
PAW double counting = 28304.66384952 -27482.00166052
entropy T*S EENTRO = -0.09363843
eigenvalues EBANDS = -1751.09468757
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27131560 eV
energy without entropy = -216.17767717 energy(sigma->0) = -216.22449639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.9492756E-02 (-0.4996321E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9347181 magnetization
Broyden mixing:
rms(total) = 0.71356E-01 rms(broyden)= 0.71356E-01
rms(prec ) = 0.81123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3064
0.5151 0.5151 0.1970 0.1970 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115021.84656881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62495354
PAW double counting = 28304.00756047 -27481.33147602
entropy T*S EENTRO = -0.09901994
eigenvalues EBANDS = -1750.93860351
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26182285 eV
energy without entropy = -216.16280290 energy(sigma->0) = -216.21231287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2762024E-02 (-0.8797629E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9342357 magnetization
Broyden mixing:
rms(total) = 0.35372E-01 rms(broyden)= 0.35372E-01
rms(prec ) = 0.38765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5094
1.1358 1.1358 0.2940 0.1999 0.1824 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115021.85410827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62730031
PAW double counting = 28303.38151408 -27480.69744655
entropy T*S EENTRO = -0.09937153
eigenvalues EBANDS = -1750.93828030
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25906082 eV
energy without entropy = -216.15968929 energy(sigma->0) = -216.20937506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1366619E-03 (-0.4206685E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9332515 magnetization
Broyden mixing:
rms(total) = 0.29647E-01 rms(broyden)= 0.29647E-01
rms(prec ) = 0.32745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
1.7282 0.9426 0.3076 0.3076 0.1926 0.1846 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115021.95396226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63187984
PAW double counting = 28301.32069361 -27478.62027266
entropy T*S EENTRO = -0.09971194
eigenvalues EBANDS = -1750.85915550
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25919748 eV
energy without entropy = -216.15948554 energy(sigma->0) = -216.20934151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.7435797E-03 (-0.2031585E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9330713 magnetization
Broyden mixing:
rms(total) = 0.10785E-01 rms(broyden)= 0.10785E-01
rms(prec ) = 0.11767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5964
1.9490 0.9199 0.8348 0.1088 0.3138 0.1859 0.1915 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115021.98063416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63314228
PAW double counting = 28300.47882145 -27477.77316440
entropy T*S EENTRO = -0.09974766
eigenvalues EBANDS = -1750.83820284
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845390 eV
energy without entropy = -216.15870624 energy(sigma->0) = -216.20858007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1077268E-04 (-0.5614424E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9332649 magnetization
Broyden mixing:
rms(total) = 0.93262E-02 rms(broyden)= 0.93261E-02
rms(prec ) = 0.10316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
2.1817 1.0229 1.0110 0.3244 0.3244 0.1088 0.1868 0.1903 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115021.98187045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63302221
PAW double counting = 28299.79451586 -27477.08772214
entropy T*S EENTRO = -0.09976237
eigenvalues EBANDS = -1750.83797921
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846468 eV
energy without entropy = -216.15870231 energy(sigma->0) = -216.20858349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3495222E-04 (-0.2614987E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333913 magnetization
Broyden mixing:
rms(total) = 0.60275E-02 rms(broyden)= 0.60273E-02
rms(prec ) = 0.68165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6270
2.3137 1.0669 1.0669 0.4698 0.3561 0.1088 0.1866 0.1904 0.2552 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115021.99162476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63303475
PAW double counting = 28299.35884121 -27476.65126310
entropy T*S EENTRO = -0.09972828
eigenvalues EBANDS = -1750.82902097
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25842972 eV
energy without entropy = -216.15870144 energy(sigma->0) = -216.20856558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2244131E-05 (-0.1187461E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333585 magnetization
Broyden mixing:
rms(total) = 0.50063E-02 rms(broyden)= 0.50062E-02
rms(prec ) = 0.57065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
2.4416 1.1381 1.1381 0.7150 0.1088 0.3490 0.2799 0.2799 0.1879 0.1879
0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.00529325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63306964
PAW double counting = 28299.19682193 -27476.48888275
entropy T*S EENTRO = -0.09972807
eigenvalues EBANDS = -1750.81574642
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25842748 eV
energy without entropy = -216.15869941 energy(sigma->0) = -216.20856345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1095980E-04 (-0.5186753E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9332930 magnetization
Broyden mixing:
rms(total) = 0.19619E-02 rms(broyden)= 0.19616E-02
rms(prec ) = 0.21676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.4679 1.1799 1.1799 0.7425 0.3625 0.3625 0.3069 0.1088 0.2526 0.1856
0.1906 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.01909642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63317440
PAW double counting = 28299.07744573 -27476.36927929
entropy T*S EENTRO = -0.09971847
eigenvalues EBANDS = -1750.80227390
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25841652 eV
energy without entropy = -216.15869805 energy(sigma->0) = -216.20855728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1696349E-05 (-0.8542206E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332687 magnetization
Broyden mixing:
rms(total) = 0.90268E-03 rms(broyden)= 0.90213E-03
rms(prec ) = 0.10055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
2.4643 1.3523 1.0820 0.7540 0.7540 0.3979 0.1088 0.3146 0.2835 0.2633
0.1917 0.1874 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.02302264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63319019
PAW double counting = 28299.02639223 -27476.31826978
entropy T*S EENTRO = -0.09971630
eigenvalues EBANDS = -1750.79832335
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25841822 eV
energy without entropy = -216.15870192 energy(sigma->0) = -216.20856007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6856520E-05 (-0.2422549E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332810 magnetization
Broyden mixing:
rms(total) = 0.69396E-03 rms(broyden)= 0.69325E-03
rms(prec ) = 0.77352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
2.4606 1.5341 0.9983 0.9983 0.7768 0.3977 0.1088 0.3159 0.3159 0.2779
0.2523 0.1861 0.1904 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.02461717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63316429
PAW double counting = 28298.95085024 -27476.24294354
entropy T*S EENTRO = -0.09971479
eigenvalues EBANDS = -1750.79649554
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25842507 eV
energy without entropy = -216.15871028 energy(sigma->0) = -216.20856768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.5252892E-05 (-0.8600063E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332877 magnetization
Broyden mixing:
rms(total) = 0.39217E-03 rms(broyden)= 0.39093E-03
rms(prec ) = 0.45422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6739
2.4566 1.7980 1.0681 1.0681 0.7565 0.7565 0.3957 0.1088 0.3280 0.2939
0.2562 0.2562 0.1866 0.1901 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.02585048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63316395
PAW double counting = 28298.89396907 -27476.18619226
entropy T*S EENTRO = -0.09971293
eigenvalues EBANDS = -1750.79513910
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25843033 eV
energy without entropy = -216.15871740 energy(sigma->0) = -216.20857386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.7648992E-05 (-0.6972155E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332921 magnetization
Broyden mixing:
rms(total) = 0.43365E-03 rms(broyden)= 0.43253E-03
rms(prec ) = 0.50669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6974
2.4356 2.3389 1.1341 1.1341 0.8383 0.8383 0.3884 0.1088 0.3192 0.3028
0.2672 0.2672 0.1863 0.1901 0.1901 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.02823715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63317238
PAW double counting = 28298.82821728 -27476.12055965
entropy T*S EENTRO = -0.09971473
eigenvalues EBANDS = -1750.79264753
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25843798 eV
energy without entropy = -216.15872325 energy(sigma->0) = -216.20858061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.6878065E-05 (-0.6098142E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332942 magnetization
Broyden mixing:
rms(total) = 0.22403E-03 rms(broyden)= 0.22184E-03
rms(prec ) = 0.26480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
2.5697 2.4470 1.2682 0.9634 0.9634 0.8039 0.4277 0.4277 0.1088 0.3326
0.2959 0.2674 0.2539 0.1868 0.1885 0.1925 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.03078764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63318873
PAW double counting = 28298.77103086 -27476.06347317
entropy T*S EENTRO = -0.09971343
eigenvalues EBANDS = -1750.79002164
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25844485 eV
energy without entropy = -216.15873143 energy(sigma->0) = -216.20858814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3793448E-05 (-0.2102264E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332922 magnetization
Broyden mixing:
rms(total) = 0.13911E-03 rms(broyden)= 0.13556E-03
rms(prec ) = 0.16795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
2.8946 2.4452 1.3642 1.0368 1.0368 0.8093 0.8093 0.4059 0.1088 0.3301
0.3043 0.3043 0.2584 0.2584 0.1864 0.1896 0.1896 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.03254635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63319757
PAW double counting = 28298.75337328 -27476.04584704
entropy T*S EENTRO = -0.09971421
eigenvalues EBANDS = -1750.78824333
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25844865 eV
energy without entropy = -216.15873444 energy(sigma->0) = -216.20859154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.5230551E-05 (-0.2378184E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332886 magnetization
Broyden mixing:
rms(total) = 0.99287E-04 rms(broyden)= 0.94257E-04
rms(prec ) = 0.11877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
3.0461 2.4491 1.4029 1.1240 1.1240 0.8324 0.8324 0.6265 0.4193 0.1088
0.3318 0.3151 0.2899 0.2612 0.2534 0.1864 0.1899 0.1899 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.03514432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63320856
PAW double counting = 28298.74443283 -27476.03693212
entropy T*S EENTRO = -0.09971410
eigenvalues EBANDS = -1750.78563616
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845388 eV
energy without entropy = -216.15873978 energy(sigma->0) = -216.20859683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3944260E-05 (-0.1501491E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332877 magnetization
Broyden mixing:
rms(total) = 0.11410E-03 rms(broyden)= 0.10975E-03
rms(prec ) = 0.12946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
3.5314 2.4613 1.8345 1.3191 1.0269 0.9015 0.9015 0.7427 0.4145 0.1088
0.3273 0.3005 0.3005 0.2954 0.2571 0.2571 0.1865 0.1903 0.1903 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.03690933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63321257
PAW double counting = 28298.74945283 -27476.04196372
entropy T*S EENTRO = -0.09971381
eigenvalues EBANDS = -1750.78386780
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845782 eV
energy without entropy = -216.15874401 energy(sigma->0) = -216.20860092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3768851E-05 (-0.1865604E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332868 magnetization
Broyden mixing:
rms(total) = 0.95381E-04 rms(broyden)= 0.90134E-04
rms(prec ) = 0.10523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
3.8750 2.4773 1.9898 1.3567 0.9388 0.9388 0.9020 0.7712 0.4272 0.3958
0.1088 0.3553 0.3227 0.2922 0.2599 0.2553 0.1864 0.1896 0.1896 0.1905
0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.03883781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63321859
PAW double counting = 28298.75550600 -27476.04802671
entropy T*S EENTRO = -0.09971353
eigenvalues EBANDS = -1750.78193955
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846159 eV
energy without entropy = -216.15874806 energy(sigma->0) = -216.20860482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1324061E-05 (-0.4483186E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332866 magnetization
Broyden mixing:
rms(total) = 0.76308E-04 rms(broyden)= 0.69638E-04
rms(prec ) = 0.80606E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
4.5075 2.5003 2.2012 1.3745 1.0481 1.0481 0.8390 0.8390 0.7206 0.4135
0.1088 0.3330 0.3167 0.2951 0.2951 0.2573 0.2573 0.1866 0.1876 0.1902
0.1902 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.03953138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63322117
PAW double counting = 28298.75794516 -27476.05046505
entropy T*S EENTRO = -0.09971344
eigenvalues EBANDS = -1750.78125080
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846291 eV
energy without entropy = -216.15874947 energy(sigma->0) = -216.20860619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1563418E-05 (-0.6094829E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332866 magnetization
Broyden mixing:
rms(total) = 0.49899E-04 rms(broyden)= 0.38942E-04
rms(prec ) = 0.44601E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
4.8851 2.5471 2.3034 1.4469 1.1380 1.1380 0.8480 0.8480 0.7113 0.7113
0.4117 0.1088 0.3378 0.3245 0.2969 0.2856 0.2601 0.2545 0.1864 0.1894
0.1894 0.1907 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.04032792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63322642
PAW double counting = 28298.76136633 -27476.05387688
entropy T*S EENTRO = -0.09971362
eigenvalues EBANDS = -1750.78047023
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846448 eV
energy without entropy = -216.15875086 energy(sigma->0) = -216.20860767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.9793548E-06 (-0.2691879E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332862 magnetization
Broyden mixing:
rms(total) = 0.42511E-04 rms(broyden)= 0.28875E-04
rms(prec ) = 0.33092E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
5.3076 2.7004 2.4048 1.6485 1.2052 1.2052 0.8950 0.8950 0.7553 0.7553
0.4116 0.1088 0.3379 0.3132 0.3091 0.3091 0.2929 0.2589 0.2553 0.1865
0.1892 0.1902 0.1902 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.04084020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323097
PAW double counting = 28298.76358550 -27476.05608184
entropy T*S EENTRO = -0.09971366
eigenvalues EBANDS = -1750.77997766
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846546 eV
energy without entropy = -216.15875180 energy(sigma->0) = -216.20860863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6781192E-06 (-0.2373600E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332855 magnetization
Broyden mixing:
rms(total) = 0.35369E-04 rms(broyden)= 0.16660E-04
rms(prec ) = 0.19996E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
5.6538 2.9101 2.4480 1.7875 1.2267 1.1773 0.9073 0.9073 0.7547 0.7547
0.6518 0.4128 0.1088 0.3375 0.3256 0.3028 0.2906 0.2755 0.2597 0.2548
0.1864 0.1891 0.1901 0.1901 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.04126769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323487
PAW double counting = 28298.76499456 -27476.05747677
entropy T*S EENTRO = -0.09971390
eigenvalues EBANDS = -1750.77956864
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846614 eV
energy without entropy = -216.15875224 energy(sigma->0) = -216.20860919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3785317E-06 (-0.1183107E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332850 magnetization
Broyden mixing:
rms(total) = 0.33360E-04 rms(broyden)= 0.11811E-04
rms(prec ) = 0.14091E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9093
5.8599 3.0804 2.4590 1.8242 1.2583 1.1399 0.9205 0.9205 0.8036 0.8036
0.7214 0.1088 0.4123 0.3461 0.3275 0.3275 0.3076 0.2913 0.2555 0.2587
0.2678 0.1865 0.1891 0.1901 0.1901 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.04156204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323704
PAW double counting = 28298.76515129 -27476.05762546
entropy T*S EENTRO = -0.09971392
eigenvalues EBANDS = -1750.77928484
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846651 eV
energy without entropy = -216.15875259 energy(sigma->0) = -216.20860955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1752487E-06 (-0.6346318E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332846 magnetization
Broyden mixing:
rms(total) = 0.32878E-04 rms(broyden)= 0.10371E-04
rms(prec ) = 0.12486E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9176
6.0282 3.2221 2.4692 1.8991 1.3253 1.0638 1.0638 0.8536 0.8536 0.7879
0.7879 0.6517 0.4128 0.1088 0.3370 0.3273 0.3116 0.2907 0.2820 0.2594
0.2552 0.2366 0.1865 0.1891 0.1901 0.1901 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.04171658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323766
PAW double counting = 28298.76499126 -27476.05746250
entropy T*S EENTRO = -0.09971398
eigenvalues EBANDS = -1750.77913397
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846669 eV
energy without entropy = -216.15875271 energy(sigma->0) = -216.20860970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1508270E-06 (-0.4702228E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332845 magnetization
Broyden mixing:
rms(total) = 0.32736E-04 rms(broyden)= 0.99125E-05
rms(prec ) = 0.11767E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
6.2672 3.4153 2.4872 2.0610 1.4813 1.1863 1.1863 0.8816 0.8816 0.7907
0.7907 0.7251 0.4128 0.1088 0.3377 0.3318 0.3145 0.2887 0.2887 0.2863
0.2594 0.2549 0.1865 0.1891 0.1901 0.1901 0.1922 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.04183305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323795
PAW double counting = 28298.76414668 -27476.05661707
entropy T*S EENTRO = -0.09971393
eigenvalues EBANDS = -1750.77901884
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846684 eV
energy without entropy = -216.15875291 energy(sigma->0) = -216.20860987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1273984E-06 (-0.4031786E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332844 magnetization
Broyden mixing:
rms(total) = 0.31666E-04 rms(broyden)= 0.54135E-05
rms(prec ) = 0.64977E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
6.4402 3.5278 2.4994 2.2064 1.6218 1.2093 1.2093 0.8977 0.8977 0.7934
0.7934 0.7334 0.5616 0.4125 0.1088 0.3428 0.3273 0.3273 0.2950 0.2896
0.2551 0.2593 0.2612 0.1865 0.1890 0.1901 0.1901 0.1913 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.04193229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323802
PAW double counting = 28298.76310758 -27476.05557828
entropy T*S EENTRO = -0.09971393
eigenvalues EBANDS = -1750.77891950
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846697 eV
energy without entropy = -216.15875304 energy(sigma->0) = -216.20861000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.8046482E-07 (-0.2075622E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332844 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.01350801
-Hartree energ DENC = -115022.04197255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323769
PAW double counting = 28298.76227779 -27476.05475054
entropy T*S EENTRO = -0.09971390
eigenvalues EBANDS = -1750.77887697
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846705 eV
energy without entropy = -216.15875314 energy(sigma->0) = -216.20861010
--------------------------------------------------------------------------------------------------------
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 -38.3502 4 -38.3759 5 -38.3597
6 -38.3724 7 -55.0344 8 -55.0576 9 -75.8920 10 -75.9030
11 -75.8965 12 -75.8888 13 -75.8886 14 -75.9061 15 -75.9045
16 -75.9033 17 -75.8983 18 -75.8935 19 -75.8949 20 -75.9029
21 -75.9051 22 -75.8960 23 -75.9036 24 -75.8960 25 -75.8945
26 -75.9029 27 -75.8991 28 -75.9043 29 -75.9009 30 -75.8953
31 -75.8985 32 -75.8898 33 -75.9056 34 -75.9040 35 -75.8979
36 -75.8986 37 -75.9015 38 -75.9011 39 -75.8958 40 -75.8967
E-fermi : -2.2439 XC(G=0): -3.6438 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 -8.7762 2.00000
6 -8.7713 2.00000
7 -8.7689 2.00000
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148 -2.8167 2.00000
149 -2.8151 2.00000
150 -2.7832 2.00000
151 -2.7825 2.00000
152 -2.7588 2.00000
153 -2.7566 2.00000
154 -2.6759 2.00000
155 -2.6733 2.00000
156 -2.5873 2.00000
157 -2.5870 2.00000
158 -2.5779 2.00000
159 -2.5580 2.00000
160 -2.5252 2.00000
161 -2.5218 2.00000
162 -2.4740 2.00000
163 -2.4716 2.00000
164 -2.4683 2.00000
165 -2.4681 2.00000
166 -2.3086 1.93271
167 -2.3047 1.91436
168 -2.2366 0.83633
169 -2.2324 0.74582
170 -2.2256 0.60516
171 -2.2212 0.52104
172 -2.1575 0.01450
173 -2.1567 0.01362
174 -2.1552 0.01215
175 -2.1538 0.01080
176 -2.0265 0.00000
177 -2.0262 0.00000
178 -2.0227 0.00000
179 -2.0215 0.00000
180 -1.9211 0.00000
181 -1.9047 0.00000
182 -0.7778 0.00000
183 -0.7722 0.00000
184 -0.7649 0.00000
185 -0.7593 0.00000
186 -0.5592 0.00000
187 -0.5506 0.00000
188 0.1253 0.00000
189 0.1269 0.00000
190 0.1303 0.00000
191 0.1318 0.00000
192 0.2001 0.00000
193 0.2305 0.00000
194 1.5865 0.00000
195 1.5926 0.00000
196 1.6004 0.00000
197 1.6023 0.00000
198 1.7073 0.00000
199 1.7609 0.00000
200 2.8819 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 109101.64189109015.41446************ -69.21878 9.47130 -13.15058
Hartree113262.21559113197.36967************ -53.27130 6.77207 -9.87482
E(xc) -1454.87593 -1454.91954 -1474.85305 -0.02303 0.00653 -0.00804
Local ************************232293.89313 125.13146 -16.28866 23.67668
n-local 118.17455 117.25877 15.12488 -0.63342 0.07285 -0.13239
augment 1641.65034 1641.73174 1775.45646 -0.04747 -0.05737 -0.05081
Kinetic 4725.33904 4723.22730 5045.56992 -2.01914 0.09364 -0.40350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.2799025 -49.5099478 -0.0343184 -0.0816825 0.0703657 0.0565389
in kB -31.7799824 -31.9283357 -0.0221315 -0.0526760 0.0453779 0.0364612
external PRESSURE = -21.2434832 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 -.469E+00 0.594E+02 0.181E+03 -.599E+00 -.478E+01 -.261E+01 0.147E-05 -.244E-06 0.861E-08
0.467E+02 0.267E+02 -.180E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 0.191E-05 0.568E-06 0.213E-05
0.308E+02 -.162E+02 -.132E+03 -.330E+02 0.173E+02 0.127E+03 0.218E+01 -.112E+01 0.476E+01 0.260E-05 0.270E-05 0.247E-05
-.312E+02 0.170E+02 -.194E+03 0.335E+02 -.182E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 0.137E-05 0.282E-06 -.444E-06
-.464E+02 -.271E+02 -.147E+03 0.501E+02 0.300E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 0.207E-05 0.223E-06 0.152E-06
-.786E+00 0.541E+02 -.147E+03 0.179E+00 -.587E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 0.335E-05 -.104E-05 0.691E-06
0.656E+02 -.370E+02 -.654E+03 -.657E+02 0.371E+02 0.654E+03 0.121E+00 -.780E-01 -.536E-01 0.704E-05 0.438E-05 0.572E-05
-.657E+02 0.368E+02 -.652E+03 0.657E+02 -.367E+02 0.652E+03 -.639E-01 -.118E-01 -.359E-01 0.890E-05 0.565E-06 0.332E-05
-.317E+01 -.429E+01 0.115E+04 0.318E+01 0.431E+01 -.115E+04 -.467E-01 -.362E-01 -.711E+00 -.988E-05 -.685E-04 -.373E-05
-.331E+01 -.586E+00 -.103E+04 0.332E+01 0.593E+00 0.103E+04 -.927E-02 0.807E-02 0.689E+00 0.283E-04 -.535E-04 -.762E-05
-.730E-01 -.135E+01 0.114E+04 0.667E-01 0.135E+01 -.114E+04 -.728E-02 0.175E-01 -.699E+00 -.755E-04 -.463E-04 -.155E-04
0.147E+02 0.124E+02 -.103E+04 -.147E+02 -.124E+02 0.103E+04 -.412E-01 0.236E-01 0.698E+00 -.269E-04 -.477E-04 0.131E-04
-.117E+01 -.640E+00 0.114E+04 0.115E+01 0.638E+00 -.114E+04 0.118E-01 0.124E-01 -.705E+00 0.239E-04 -.306E-04 -.309E-05
0.455E+01 0.376E+01 -.103E+04 -.456E+01 -.378E+01 0.103E+04 0.172E-01 0.314E-01 0.692E+00 0.400E-04 0.492E-05 -.185E-04
0.188E+01 0.496E+01 0.114E+04 -.188E+01 -.495E+01 -.114E+04 -.141E-01 -.273E-01 -.694E+00 0.441E-04 -.586E-04 -.232E-04
-.984E+01 0.138E+01 -.103E+04 0.975E+01 -.138E+01 0.103E+04 0.214E+00 0.153E-01 0.679E+00 -.733E-04 -.381E-04 -.614E-05
-.225E+01 0.924E+00 0.114E+04 0.227E+01 -.944E+00 -.114E+04 -.251E-01 0.193E-01 -.694E+00 -.799E-04 0.991E-05 -.120E-04
0.144E+02 0.670E+01 -.102E+04 -.144E+02 -.671E+01 0.102E+04 0.830E-04 0.380E-02 0.704E+00 -.677E-04 0.309E-04 -.330E-05
-.615E+01 -.219E+01 0.115E+04 0.613E+01 0.218E+01 -.115E+04 0.511E-02 0.208E-01 -.726E+00 -.207E-04 -.246E-05 -.106E-04
-.341E+01 -.593E+01 -.103E+04 0.342E+01 0.594E+01 0.103E+04 -.131E-01 0.831E-02 0.692E+00 -.139E-04 0.243E-04 -.352E-04
0.666E+01 0.358E+01 0.115E+04 -.667E+01 -.360E+01 -.115E+04 -.222E-01 0.159E-01 -.706E+00 -.328E-04 0.255E-04 -.421E-04
0.334E+02 0.196E+02 -.965E+03 -.335E+02 -.196E+02 0.964E+03 0.717E-01 0.673E-01 0.781E+00 0.415E-04 0.450E-04 0.533E-05
0.405E+01 -.124E+01 0.114E+04 -.405E+01 0.123E+01 -.114E+04 -.113E-01 0.132E-01 -.703E+00 -.497E-04 0.561E-04 -.124E-04
-.288E+02 -.232E+02 -.989E+03 0.288E+02 0.232E+02 0.989E+03 -.377E-01 -.937E-02 0.690E+00 -.578E-05 -.194E-04 -.343E-04
0.487E+01 -.329E+01 0.115E+04 -.486E+01 0.329E+01 -.114E+04 -.404E-01 0.128E-01 -.711E+00 0.270E-05 0.340E-04 0.188E-04
0.480E+01 -.162E+02 -.102E+04 -.482E+01 0.162E+02 0.102E+04 0.350E-02 -.307E-01 0.694E+00 -.142E-04 0.183E-04 -.124E-04
-.134E+00 0.752E+01 0.114E+04 0.146E+00 -.748E+01 -.114E+04 -.169E-01 -.749E-01 -.710E+00 0.590E-04 -.236E-04 0.406E-05
-.124E+02 0.195E+02 -.102E+04 0.124E+02 -.195E+02 0.101E+04 -.606E-01 0.552E-01 0.697E+00 0.248E-04 -.294E-04 -.918E-05
-.274E+00 -.777E+01 0.115E+04 0.286E+00 0.777E+01 -.115E+04 -.120E-01 0.782E-02 -.722E+00 -.178E-04 -.276E-05 0.104E-04
-.573E+01 -.227E+02 -.102E+04 0.575E+01 0.227E+02 0.102E+04 -.350E-01 0.207E-01 0.693E+00 -.545E-04 -.417E-04 -.167E-04
-.136E+01 0.781E+00 0.115E+04 0.139E+01 -.776E+00 -.114E+04 -.379E-01 -.101E-01 -.706E+00 -.279E-04 -.110E-04 0.201E-04
0.657E+01 0.331E+02 -.101E+04 -.656E+01 -.331E+02 0.101E+04 -.515E-02 0.591E-01 0.700E+00 0.990E-04 -.389E-04 0.113E-04
0.215E+01 0.626E+01 0.116E+04 -.215E+01 -.627E+01 -.116E+04 -.194E-04 0.142E-01 -.741E+00 0.907E-04 0.182E-04 -.249E-04
-.213E+02 0.177E+02 -.940E+03 0.213E+02 -.178E+02 0.939E+03 -.323E-01 0.852E-01 0.977E+00 0.577E-04 0.801E-05 -.134E-04
0.675E+01 -.215E+01 0.116E+04 -.674E+01 0.216E+01 -.116E+04 -.217E-01 -.178E-01 -.751E+00 0.320E-04 0.774E-04 -.197E-04
0.353E+01 -.359E+02 -.952E+03 -.354E+01 0.360E+02 0.952E+03 0.161E-01 -.591E-01 0.822E+00 0.204E-04 0.549E-04 -.243E-04
-.662E+01 0.349E+01 0.115E+04 0.662E+01 -.349E+01 -.115E+04 -.253E-02 0.211E-01 -.724E+00 0.209E-04 0.764E-05 -.658E-05
-.259E+02 0.424E+01 -.101E+04 0.260E+02 -.423E+01 0.101E+04 -.641E-01 0.273E-01 0.706E+00 -.323E-04 -.106E-04 -.311E-04
-.468E+01 -.405E+01 0.116E+04 0.468E+01 0.405E+01 -.116E+04 -.129E-01 0.535E-02 -.763E+00 0.389E-04 0.149E-04 -.248E-05
0.281E+02 -.141E+02 -.101E+04 -.282E+02 0.142E+02 0.100E+04 0.432E-01 -.989E-02 0.721E+00 -.183E-05 0.930E-04 -.129E-04
-----------------------------------------------------------------------------------------------
-.539E-01 0.257E-01 -.168E+00 -.114E-12 0.163E-12 -.341E-12 -.132E+00 0.199E+00 0.606E-01 0.480E-04 0.740E-05 -.304E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.001115 -0.050540 -0.003855
1.72877 6.34006 21.85320 0.037931 0.022424 -0.010784
2.03113 7.16226 20.31022 0.023758 -0.009727 0.064450
4.24356 5.94656 22.12675 -0.018223 0.003405 -0.027964
4.53293 6.78805 20.59062 -0.024122 -0.034805 0.044682
3.66284 5.23816 20.60634 0.015819 0.038604 0.038656
2.47115 6.93420 21.29858 -0.007731 -0.004493 0.022538
3.79557 6.18903 21.15042 0.016566 -0.005831 0.019984
0.01306 0.14913 15.29676 -0.027598 -0.019167 0.004048
1.39124 0.94103 17.64826 0.001272 0.009764 -0.004963
-1.37117 2.53756 15.29929 -0.009088 0.007628 0.017272
0.00842 3.33205 17.65104 -0.030275 0.007866 -0.013213
2.77153 0.14588 15.29781 0.002293 0.005236 0.015588
4.15107 0.94029 17.64688 0.004196 0.007048 -0.005062
1.39177 2.54106 15.30561 -0.010764 -0.023105 -0.012278
8.28049 3.33238 17.64795 0.120370 0.007301 -0.003958
-2.75023 4.92788 15.30074 -0.001675 -0.006731 -0.003351
-1.37291 5.72409 17.65226 -0.005535 -0.010249 -0.006057
-4.13239 7.31973 15.29942 -0.004774 0.004514 -0.003309
-2.75245 8.11809 17.64872 0.006706 0.006628 -0.004244
0.00955 4.92841 15.30336 -0.025062 -0.007085 -0.007819
1.38665 5.72441 17.64269 -0.001516 0.002942 -0.006338
-1.37081 7.32007 15.30708 -0.009324 0.002064 -0.013832
5.53529 8.11839 17.64166 0.006353 0.000816 -0.007127
5.53538 0.14579 15.30123 -0.022831 0.010201 0.001040
6.91300 0.94317 17.64831 -0.007335 -0.004679 0.002653
4.15322 2.54264 15.30349 -0.000027 -0.046714 -0.005073
5.53544 3.32993 17.64989 -0.029083 -0.000393 0.005187
8.29592 0.14587 15.30019 0.004081 0.007774 -0.010731
9.67740 0.94184 17.64497 -0.008247 0.025351 -0.012372
6.91567 2.53771 15.29897 -0.011612 -0.010416 -0.020727
2.77125 3.33022 17.65221 0.013014 0.000334 -0.003659
2.77098 4.92932 15.30266 0.000003 0.003945 -0.006569
4.15504 5.72195 17.64030 0.005904 0.008520 -0.004180
1.38983 7.32268 15.29934 -0.001860 -0.013392 -0.015531
2.76857 8.11886 17.63985 0.006330 0.010096 -0.004127
5.53441 4.92754 15.30211 0.000153 0.015485 -0.014431
6.91766 5.72515 17.64668 -0.001890 0.022123 -0.000186
4.15288 7.32129 15.29832 -0.002719 0.000918 0.000502
0.00686 8.11846 17.64888 -0.002343 0.016338 -0.004860
-----------------------------------------------------------------------------------
total drift: -0.185693 0.224764 -0.107860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2584670483 eV
energy without entropy= -216.1587531448 energy(sigma->0) = -216.20861010
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.364 0.208 7.206 7.778
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 0.365 0.209 7.205 7.779
17 0.365 0.209 7.205 7.779
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 0.208 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 7.205 7.779
27 0.365 0.208 7.206 7.779
28 0.365 0.209 7.206 7.780
29 0.365 0.209 7.205 7.779
30 0.364 0.208 7.206 7.778
31 0.365 0.209 7.205 7.779
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 0.209 7.209 7.781
37 0.365 0.209 7.206 7.779
38 0.365 0.209 7.206 7.780
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 1903388. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16901. 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): 1059.600
User time (sec): 1052.346
System time (sec): 7.254
Elapsed time (sec): 1061.198
Maximum memory used (kb): 2957468.
Average memory used (kb): N/A
Minor page faults: 331156
Major page faults: 0
Voluntary context switches: 11297