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 22:47:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 520.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 5
EDIFF = 1.0e-07
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 100
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.32 0.77 1.30
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Pt 04Feb2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 11.63, 23.26] = [ 37.87,151.49] Ry
Optimized for a Real-space Cutoff 1.14 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 11.629 19.460 0.27E-03 0.65E-03 0.17E-06
0 8 11.629 12.209 0.25E-03 0.62E-03 0.16E-06
1 7 11.629 4.655 0.29E-03 0.85E-04 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 11.56, 23.12] = [ 37.43,149.72] Ry
Optimized for a Real-space Cutoff 1.04 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 11.561 115.676 0.20E-03 0.60E-03 0.21E-06
0 7 11.561 87.132 0.20E-03 0.59E-03 0.21E-06
1 7 11.561 4.429 0.23E-03 0.35E-03 0.15E-06
1 7 11.561 2.733 0.18E-03 0.25E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 14.36
optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry
Optimized for a Real-space Cutoff 1.45 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 11.633 66.195 0.39E-03 0.88E-04 0.25E-06
2 9 11.633 64.643 0.39E-03 0.88E-04 0.25E-06
0 10 11.633 95.520 0.13E-03 0.10E-04 0.16E-06
0 10 11.633 63.403 0.12E-03 0.10E-04 0.16E-06
1 10 11.633 19.961 0.25E-03 0.48E-03 0.25E-06
1 10 11.633 13.289 0.21E-03 0.40E-03 0.21E-06
PAW_PBE H 15Jun2001 :
energy of atom 1 EATOM= -12.4884
kinetic energy error for atom= 0.0014 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0071 (will be added to EATOM!!)
PAW_PBE Pt 04Feb2005 :
energy of atom 3 EATOM= -729.1176
kinetic energy error for atom= 0.0032 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.648 0.825 0.929- 7 1.10
2 0.488 0.663 0.930- 7 1.10
3 0.558 0.749 0.864- 7 1.11
4 0.695 0.622 0.941- 8 1.10
5 0.765 0.709 0.876- 8 1.10
6 0.605 0.547 0.877- 8 1.10
7 0.586 0.725 0.906- 1 1.10 2 1.10 3 1.11 8 1.53
8 0.667 0.647 0.900- 4 1.10 5 1.10 6 1.10 7 1.53
9 0.009 0.016 0.651- 13 2.76 11 2.76 15 2.76 29 2.76 19 2.76 39 2.77 24 2.84 30 2.84
10 2.84
10 0.175 0.098 0.751- 32 2.76 24 2.76 14 2.76 20 2.76 30 2.76 12 2.76 15 2.84 9 2.84
13 2.84
11 0.008 0.265 0.651- 17 2.76 9 2.76 31 2.76 21 2.76 29 2.76 15 2.76 30 2.84 16 2.84
12 2.84
12 0.175 0.348 0.751- 30 2.76 16 2.76 22 2.76 10 2.76 18 2.76 32 2.76 15 2.84 21 2.84
11 2.84
13 0.258 0.015 0.651- 9 2.76 19 2.76 23 2.76 25 2.76 15 2.76 27 2.77 14 2.84 10 2.84
20 2.84
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 0.925 0.348 0.751- 28 2.76 26 2.76 12 2.76 18 2.76 38 2.76 30 2.76 31 2.84 11 2.84
17 2.84
17 0.009 0.515 0.651- 11 2.76 21 2.76 31 2.76 23 2.76 19 2.76 37 2.76 38 2.84 16 2.84
18 2.84
18 0.175 0.598 0.751- 38 2.76 22 2.76 16 2.76 12 2.76 20 2.76 40 2.76 23 2.84 17 2.84
21 2.84
19 0.008 0.765 0.651- 23 2.76 37 2.76 39 2.76 17 2.76 13 2.76 9 2.76 24 2.83 38 2.84
20 2.84
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- 34 2.75 10 2.76 20 2.76 30 2.76 38 2.76 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 32 2.76 38 2.77 34 2.77 27 2.83 31 2.84
37 2.84
29 0.759 0.015 0.651- 25 2.76 11 2.76 31 2.76 35 2.76 39 2.76 9 2.76 36 2.83 30 2.84
26 2.84
30 0.925 0.098 0.751- 12 2.76 16 2.76 10 2.76 24 2.76 36 2.76 26 2.76 29 2.84 11 2.84
9 2.84
31 0.759 0.265 0.651- 37 2.76 11 2.76 17 2.76 29 2.76 25 2.76 27 2.76 16 2.84 28 2.84
26 2.84
32 0.425 0.348 0.751- 10 2.76 14 2.76 12 2.76 28 2.76 22 2.77 34 2.78 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 22 2.83 34 2.83
32 2.84
34 0.676 0.600 0.750- 24 2.75 36 2.76 38 2.76 22 2.77 28 2.77 32 2.78 39 2.83 37 2.83
33 2.83
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- 34 2.76 26 2.76 40 2.76 30 2.76 22 2.76 24 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 34 2.83 36 2.83
24 2.84
40 0.425 0.849 0.751- 14 2.76 20 2.76 36 2.76 26 2.76 22 2.76 18 2.76 23 2.83 25 2.84
35 2.84
LATTYP: Found a hexagonal cell.
ALAT = 11.0476000000
C/A-ratio = 2.1276114269
Lattice vectors:
A1 = ( 11.0476000000, 0.0000000000, 0.0000000000)
A2 = ( -5.5238000000, 9.5675022500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.5050000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2484.4300
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
position of ions in fractional coordinates (direct lattice)
0.647762760 0.824920960 0.928509920
0.487816530 0.662666390 0.929725510
0.558153890 0.748603150 0.864080770
0.694884590 0.621537750 0.941363430
0.765053980 0.709490480 0.876010370
0.605298610 0.547494890 0.876678800
0.586064870 0.724765770 0.906129550
0.667004990 0.646880380 0.899826620
0.008976210 0.015587260 0.650787440
0.175109510 0.098356850 0.750830060
0.008498700 0.265226500 0.650895010
0.174896170 0.348267910 0.750948410
0.258495600 0.015247690 0.650832350
0.424884100 0.098279840 0.750771500
0.258776030 0.265592430 0.651163850
0.925037570 0.348302320 0.750816730
0.008588110 0.515064030 0.650956650
0.174870130 0.598284780 0.751000380
0.008477960 0.765061560 0.650900720
0.175108150 0.848506380 0.750849730
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
0.675917560 0.599629010 0.750491550
0.508489110 0.765369790 0.650897130
0.674897160 0.848587080 0.750472310
0.758475030 0.515028940 0.651015120
0.925365890 0.598395480 0.750762920
0.758520120 0.765224810 0.650853920
0.424893090 0.848545090 0.750856390
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045258699 0.026130122 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052260244 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042544140 0.000000000 0.000000000 1.000000000
Length of vectors
0.052260244 0.052260244 0.042544140
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045259 0.026130 0.000000 1.000000
0.000000 0.052260 0.000000 1.000000
0.045259 0.078390 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 200
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 573440
max r-space proj IRMAX = 2971 max aug-charges IRDMAX= 112025
dimension x,y,z NGX = 64 NGY = 64 NGZ = 140
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 280
support grid NGXF= 256 NGYF= 256 NGZF= 560
ions per type = 6 2 32
NGX,Y,Z is equivalent to a cutoff of 9.63, 9.63, 9.90 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.26, 19.26, 19.80 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 20.54 20.54 43.70*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 100; NELMIN= 5; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.279E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 1.00 12.01195.08
Ionic Valenz
ZVAL = 1.00 4.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 0.32 0.77 1.30
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 334.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 62.11 419.14
Fermi-wavevector in a.u.,A,eV,Ry = 0.838651 1.584821 9.569466 0.703336
Thomas-Fermi vector in A = 1.952741
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 33
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
old parameters found on file WAVECAR:
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04525870 0.02613012 0.00000000 0.250
0.00000000 0.05226024 0.00000000 0.250
0.04525870 0.07839037 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.64776276 0.82492096 0.92850992
0.48781653 0.66266639 0.92972551
0.55815389 0.74860315 0.86408077
0.69488459 0.62153775 0.94136343
0.76505398 0.70949048 0.87601037
0.60529861 0.54749489 0.87667880
0.58606487 0.72476577 0.90612955
0.66700499 0.64688038 0.89982662
0.00897621 0.01558726 0.65078744
0.17510951 0.09835685 0.75083006
0.00849870 0.26522650 0.65089501
0.17489617 0.34826791 0.75094841
0.25849560 0.01524769 0.65083235
0.42488410 0.09827984 0.75077150
0.25877603 0.26559243 0.65116385
0.92503757 0.34830232 0.75081673
0.00858811 0.51506403 0.65095665
0.17487013 0.59828478 0.75100038
0.00847796 0.76506156 0.65090072
0.17510815 0.84850638 0.75084973
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
0.67591756 0.59962901 0.75049155
0.50848911 0.76536979 0.65089713
0.67489716 0.84858708 0.75047231
0.75847503 0.51502894 0.65101512
0.92536589 0.59839548 0.75076292
0.75852012 0.76522481 0.65085392
0.42489309 0.84854509 0.75085639
position of ions in cartesian coordinates (Angst):
2.59952547 7.89243314 21.82462567
1.72876529 6.34006218 21.85319811
2.03112684 7.16226232 20.31021850
4.24355677 5.94656382 22.12674742
4.53292684 6.78805176 20.59062375
3.66284465 5.23815859 20.60633519
2.47114910 6.93419814 21.29857507
3.79556648 6.18902949 21.15042470
0.01306467 0.14913115 15.29675878
1.39123625 0.94102938 17.64826056
-1.37116790 2.53755514 15.29928721
0.00842065 3.33205401 17.65104238
2.77153080 0.14588231 15.29781439
4.15107140 0.94029259 17.64688411
1.39177460 2.54105617 15.30560629
8.29549270 3.33238323 17.64794724
-2.75023268 4.92787627 15.30073606
-1.37291022 5.72409098 17.65226393
-4.13238593 7.31972820 15.29942142
-2.75245474 8.11808670 17.64872290
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 5.73695190 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 : 1632
total energy-change (2. order) :-0.2163536E+03 (-0.1743867E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9318870 magnetization
Broyden mixing:
rms(total) = 0.25556E+00 rms(broyden)= 0.25556E+00
rms(prec ) = 0.30906E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115021.87877166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63008291
PAW double counting = 28299.77770590 -27477.07575039
entropy T*S EENTRO = -0.10224222
eigenvalues EBANDS = -1751.23444711
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35355619 eV
energy without entropy = -216.25131396 energy(sigma->0) = -216.30243508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.9194182E+00 (-0.2212474E+00)
number of electron 334.0000009 magnetization
augmentation part 99.8718354 magnetization
Broyden mixing:
rms(total) = 0.10998E+01 rms(broyden)= 0.10997E+01
rms(prec ) = 0.12919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1771
0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.28684925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62197277
PAW double counting = 28301.45232590 -27478.75563868
entropy T*S EENTRO = -0.09165818
eigenvalues EBANDS = -1751.74299334
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.27297441 eV
energy without entropy = -217.18131623 energy(sigma->0) = -217.22714532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.9575519E+00 (-0.2185944E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9458859 magnetization
Broyden mixing:
rms(total) = 0.22357E+00 rms(broyden)= 0.22357E+00
rms(prec ) = 0.25380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1928
0.1928 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115021.75265694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61267933
PAW double counting = 28303.67447544 -27480.99512883
entropy T*S EENTRO = -0.09081372
eigenvalues EBANDS = -1751.29384415
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.31542248 eV
energy without entropy = -216.22460877 energy(sigma->0) = -216.27001562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.4944470E-01 (-0.1248639E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9362275 magnetization
Broyden mixing:
rms(total) = 0.11540E+00 rms(broyden)= 0.11540E+00
rms(prec ) = 0.13022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2462
0.2917 0.2917 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115021.99902050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61496639
PAW double counting = 28304.63722872 -27481.98640099
entropy T*S EENTRO = -0.09738780
eigenvalues EBANDS = -1750.96522997
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26597778 eV
energy without entropy = -216.16858997 energy(sigma->0) = -216.21728388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5444957E-02 (-0.9035487E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9356318 magnetization
Broyden mixing:
rms(total) = 0.16349E+00 rms(broyden)= 0.16349E+00
rms(prec ) = 0.19021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2870
0.5554 0.3035 0.1717 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115021.89224626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61966864
PAW double counting = 28304.48119831 -27481.81661461
entropy T*S EENTRO = -0.09400934
eigenvalues EBANDS = -1751.09928586
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27142274 eV
energy without entropy = -216.17741339 energy(sigma->0) = -216.22441806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.9675520E-02 (-0.5804137E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9347667 magnetization
Broyden mixing:
rms(total) = 0.69521E-01 rms(broyden)= 0.69520E-01
rms(prec ) = 0.78845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3098
0.5248 0.5248 0.1960 0.1960 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.03904324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62409332
PAW double counting = 28303.85487808 -27481.17737740
entropy T*S EENTRO = -0.09904148
eigenvalues EBANDS = -1750.95512288
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26174722 eV
energy without entropy = -216.16270574 energy(sigma->0) = -216.21222648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2566650E-02 (-0.7742652E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9340904 magnetization
Broyden mixing:
rms(total) = 0.34916E-01 rms(broyden)= 0.34915E-01
rms(prec ) = 0.38415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5104
1.1389 1.1389 0.2937 0.2007 0.1817 0.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.05778588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62633213
PAW double counting = 28303.24267853 -27480.55719160
entropy T*S EENTRO = -0.09952371
eigenvalues EBANDS = -1750.94355642
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25918057 eV
energy without entropy = -216.15965686 energy(sigma->0) = -216.20941871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.6562717E-04 (-0.3790773E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9332385 magnetization
Broyden mixing:
rms(total) = 0.28393E-01 rms(broyden)= 0.28393E-01
rms(prec ) = 0.31482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
1.7288 0.9446 0.3104 0.3104 0.1942 0.1833 0.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.15958390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63123849
PAW double counting = 28301.21558803 -27478.51405578
entropy T*S EENTRO = -0.09981027
eigenvalues EBANDS = -1750.86248915
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25924619 eV
energy without entropy = -216.15943592 energy(sigma->0) = -216.20934106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.6546386E-03 (-0.2151953E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9331723 magnetization
Broyden mixing:
rms(total) = 0.11994E-01 rms(broyden)= 0.11993E-01
rms(prec ) = 0.13325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5762
1.9217 0.9193 0.7069 0.1086 0.3156 0.1843 0.1936 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.18184854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63268080
PAW double counting = 28300.41373762 -27477.70731232
entropy T*S EENTRO = -0.09977708
eigenvalues EBANDS = -1750.84593842
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25859156 eV
energy without entropy = -216.15881447 energy(sigma->0) = -216.20870301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2022011E-04 (-0.7063957E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9332994 magnetization
Broyden mixing:
rms(total) = 0.12040E-01 rms(broyden)= 0.12040E-01
rms(prec ) = 0.13659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6058
2.1393 1.0335 0.9586 0.3051 0.3051 0.1086 0.1854 0.1910 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.18643517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63269292
PAW double counting = 28299.88582233 -27477.17830619
entropy T*S EENTRO = -0.09979588
eigenvalues EBANDS = -1750.84245616
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25861178 eV
energy without entropy = -216.15881590 energy(sigma->0) = -216.20871384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6234542E-04 (-0.4111578E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9334576 magnetization
Broyden mixing:
rms(total) = 0.74384E-02 rms(broyden)= 0.74383E-02
rms(prec ) = 0.83456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6114
2.3050 1.1018 1.0178 0.3732 0.3732 0.1086 0.2593 0.1846 0.1908 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.19218727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63279239
PAW double counting = 28299.42063531 -27476.71231860
entropy T*S EENTRO = -0.09978179
eigenvalues EBANDS = -1750.83755585
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854943 eV
energy without entropy = -216.15876764 energy(sigma->0) = -216.20865854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.2790531E-04 (-0.1156869E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9334481 magnetization
Broyden mixing:
rms(total) = 0.39260E-02 rms(broyden)= 0.39259E-02
rms(prec ) = 0.43400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.4359 1.1346 1.1346 0.7080 0.3630 0.1086 0.2868 0.2710 0.1952 0.1857
0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.20503591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63287547
PAW double counting = 28299.21154604 -27476.50271518
entropy T*S EENTRO = -0.09977438
eigenvalues EBANDS = -1750.82528395
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25852153 eV
energy without entropy = -216.15874714 energy(sigma->0) = -216.20863433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.6815157E-05 (-0.3515699E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9333607 magnetization
Broyden mixing:
rms(total) = 0.19449E-02 rms(broyden)= 0.19447E-02
rms(prec ) = 0.21383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
2.4695 1.1838 1.1838 0.7572 0.3619 0.3619 0.1086 0.3013 0.2529 0.1843
0.1922 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.22062754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63303490
PAW double counting = 28299.07197468 -27476.36289822
entropy T*S EENTRO = -0.09976182
eigenvalues EBANDS = -1750.81010310
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25851471 eV
energy without entropy = -216.15875289 energy(sigma->0) = -216.20863380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.4729482E-06 (-0.8825079E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9333306 magnetization
Broyden mixing:
rms(total) = 0.77940E-03 rms(broyden)= 0.77877E-03
rms(prec ) = 0.86770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
2.4640 1.3550 1.0903 0.7526 0.7526 0.4084 0.1086 0.3155 0.2841 0.2611
0.1941 0.1853 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.22519302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63307760
PAW double counting = 28299.00899833 -27476.29995028
entropy T*S EENTRO = -0.09976089
eigenvalues EBANDS = -1750.80555236
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25851424 eV
energy without entropy = -216.15875335 energy(sigma->0) = -216.20863379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4070531E-05 (-0.1780113E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9333403 magnetization
Broyden mixing:
rms(total) = 0.71126E-03 rms(broyden)= 0.71058E-03
rms(prec ) = 0.80303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
2.4626 1.5251 1.0073 1.0073 0.7671 0.1086 0.4020 0.1846 0.1887 0.1929
0.3017 0.3017 0.2750 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.22678866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63309144
PAW double counting = 28298.92332687 -27476.21448985
entropy T*S EENTRO = -0.09975469
eigenvalues EBANDS = -1750.80376979
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25851831 eV
energy without entropy = -216.15876362 energy(sigma->0) = -216.20864096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2789951E-05 (-0.8576380E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333460 magnetization
Broyden mixing:
rms(total) = 0.42331E-03 rms(broyden)= 0.42216E-03
rms(prec ) = 0.48482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6502
2.4619 1.7090 1.0549 1.0549 0.7348 0.5761 0.4026 0.1086 0.3309 0.2884
0.2565 0.1853 0.1869 0.1944 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.22817158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63310719
PAW double counting = 28298.86396461 -27476.15525809
entropy T*S EENTRO = -0.09975544
eigenvalues EBANDS = -1750.80227416
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25852110 eV
energy without entropy = -216.15876566 energy(sigma->0) = -216.20864338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.3404613E-05 (-0.4510063E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333504 magnetization
Broyden mixing:
rms(total) = 0.35078E-03 rms(broyden)= 0.34939E-03
rms(prec ) = 0.40052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
2.4646 2.3014 1.1982 1.0189 0.8656 0.8656 0.3954 0.1086 0.3141 0.3054
0.2840 0.2605 0.1846 0.1948 0.1893 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.23011511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63313251
PAW double counting = 28298.80922563 -27476.10062408
entropy T*S EENTRO = -0.09975670
eigenvalues EBANDS = -1750.80025314
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25852450 eV
energy without entropy = -216.15876780 energy(sigma->0) = -216.20864615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.5553589E-05 (-0.4360708E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333528 magnetization
Broyden mixing:
rms(total) = 0.19130E-03 rms(broyden)= 0.18874E-03
rms(prec ) = 0.22024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
2.5752 2.4160 1.2893 0.9702 0.9702 0.7969 0.4294 0.4294 0.1086 0.3376
0.2930 0.2718 0.2554 0.1850 0.1871 0.1934 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.23391719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63318504
PAW double counting = 28298.72975249 -27476.02130134
entropy T*S EENTRO = -0.09975499
eigenvalues EBANDS = -1750.79636045
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25853006 eV
energy without entropy = -216.15877507 energy(sigma->0) = -216.20865256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2490124E-05 (-0.1445594E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333510 magnetization
Broyden mixing:
rms(total) = 0.12872E-03 rms(broyden)= 0.12488E-03
rms(prec ) = 0.15171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
2.8501 2.4389 1.3748 1.0468 1.0468 0.8038 0.8038 0.4095 0.1086 0.3288
0.3042 0.3042 0.2591 0.2591 0.1938 0.1849 0.1878 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.23603257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63320810
PAW double counting = 28298.71090241 -27476.00249148
entropy T*S EENTRO = -0.09975615
eigenvalues EBANDS = -1750.79422923
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25853255 eV
energy without entropy = -216.15877640 energy(sigma->0) = -216.20865447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3459565E-05 (-0.1357014E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333480 magnetization
Broyden mixing:
rms(total) = 0.80309E-04 rms(broyden)= 0.74002E-04
rms(prec ) = 0.95614E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7435
2.9843 2.4416 1.4436 1.1229 1.1229 0.8148 0.8148 0.6446 0.4156 0.1086
0.3362 0.3167 0.2865 0.2618 0.2550 0.1849 0.1938 0.1878 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.23916017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323862
PAW double counting = 28298.69852356 -27475.99015138
entropy T*S EENTRO = -0.09975552
eigenvalues EBANDS = -1750.79109750
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25853601 eV
energy without entropy = -216.15878049 energy(sigma->0) = -216.20865825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2771823E-05 (-0.9366247E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333463 magnetization
Broyden mixing:
rms(total) = 0.11541E-03 rms(broyden)= 0.11112E-03
rms(prec ) = 0.13151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7712
3.3319 2.4480 1.8308 1.2620 1.0581 0.8977 0.8977 0.7380 0.4138 0.1086
0.3322 0.3113 0.2878 0.1849 0.1937 0.1877 0.1899 0.2628 0.2491 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.24166219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63325884
PAW double counting = 28298.70011235 -27475.99175786
entropy T*S EENTRO = -0.09975504
eigenvalues EBANDS = -1750.78860126
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25853878 eV
energy without entropy = -216.15878374 energy(sigma->0) = -216.20866126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2455428E-05 (-0.9489194E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333449 magnetization
Broyden mixing:
rms(total) = 0.76751E-04 rms(broyden)= 0.70126E-04
rms(prec ) = 0.82034E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7866
3.6958 2.4666 2.0365 1.3213 0.9316 0.9316 0.9382 0.7553 0.5039 0.4087
0.1086 0.3427 0.3221 0.2890 0.2605 0.2575 0.1849 0.1880 0.1899 0.1932
0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.24424500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63327900
PAW double counting = 28298.70252387 -27475.99418427
entropy T*S EENTRO = -0.09975530
eigenvalues EBANDS = -1750.78602592
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854123 eV
energy without entropy = -216.15878593 energy(sigma->0) = -216.20866358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1259643E-05 (-0.3653357E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333442 magnetization
Broyden mixing:
rms(total) = 0.61084E-04 rms(broyden)= 0.52518E-04
rms(prec ) = 0.60341E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8161
4.1712 2.4918 2.2115 1.3649 1.0403 1.0403 0.8310 0.8310 0.7372 0.1086
0.4118 0.3366 0.3067 0.3017 0.3017 0.2591 0.2602 0.1849 0.1939 0.1876
0.1903 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.24569147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63329064
PAW double counting = 28298.70453699 -27475.99619977
entropy T*S EENTRO = -0.09975516
eigenvalues EBANDS = -1750.78459011
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854249 eV
energy without entropy = -216.15878734 energy(sigma->0) = -216.20866491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1075070E-05 (-0.3450416E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333436 magnetization
Broyden mixing:
rms(total) = 0.47882E-04 rms(broyden)= 0.36326E-04
rms(prec ) = 0.41552E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8537
4.6304 2.5529 2.3139 1.4602 1.1420 1.1420 0.8572 0.8572 0.7257 0.7257
0.4116 0.1086 0.3383 0.3231 0.2951 0.2860 0.2614 0.2564 0.1849 0.1938
0.1878 0.1897 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.24703810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63330124
PAW double counting = 28298.70685726 -27475.99851574
entropy T*S EENTRO = -0.09975544
eigenvalues EBANDS = -1750.78325917
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854357 eV
energy without entropy = -216.15878813 energy(sigma->0) = -216.20866585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8741481E-06 (-0.2415584E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333429 magnetization
Broyden mixing:
rms(total) = 0.38797E-04 rms(broyden)= 0.23067E-04
rms(prec ) = 0.26669E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
5.0641 2.6281 2.3768 1.6895 1.1941 1.1941 0.8919 0.8919 0.7619 0.7619
0.1086 0.4107 0.3382 0.3338 0.3338 0.3127 0.2893 0.2599 0.2568 0.1849
0.1938 0.1878 0.1899 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.24830295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63331082
PAW double counting = 28298.70835538 -27476.00000398
entropy T*S EENTRO = -0.09975550
eigenvalues EBANDS = -1750.78201459
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854444 eV
energy without entropy = -216.15878894 energy(sigma->0) = -216.20866669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4755639E-06 (-0.1551622E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333421 magnetization
Broyden mixing:
rms(total) = 0.35064E-04 rms(broyden)= 0.16013E-04
rms(prec ) = 0.19036E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8879
5.3766 2.7944 2.4285 1.8056 1.1954 1.1954 0.9070 0.9070 0.7624 0.7624
0.5463 0.4127 0.1086 0.3398 0.3263 0.3094 0.2889 0.2568 0.2632 0.2632
0.1849 0.1938 0.1878 0.1898 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.24914576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63331665
PAW double counting = 28298.70859689 -27476.00023701
entropy T*S EENTRO = -0.09975564
eigenvalues EBANDS = -1750.78118642
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854492 eV
energy without entropy = -216.15878927 energy(sigma->0) = -216.20866710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2713714E-06 (-0.8882113E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333415 magnetization
Broyden mixing:
rms(total) = 0.33857E-04 rms(broyden)= 0.13162E-04
rms(prec ) = 0.15758E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
5.6265 2.9639 2.4491 1.8506 1.1995 1.1995 0.9274 0.9274 0.7805 0.7805
0.6859 0.4120 0.1086 0.3508 0.3313 0.3169 0.3073 0.2892 0.2606 0.2567
0.1849 0.1938 0.1878 0.1898 0.1910 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.24972466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63331975
PAW double counting = 28298.70881681 -27476.00045115
entropy T*S EENTRO = -0.09975572
eigenvalues EBANDS = -1750.78061659
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854519 eV
energy without entropy = -216.15878947 energy(sigma->0) = -216.20866733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1779190E-06 (-0.6143718E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333409 magnetization
Broyden mixing:
rms(total) = 0.32172E-04 rms(broyden)= 0.78724E-05
rms(prec ) = 0.96069E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
5.8165 3.1096 2.4603 1.9283 1.3033 1.0648 0.9573 0.9573 0.8182 0.8182
0.7184 0.6012 0.4124 0.1086 0.3417 0.3318 0.3219 0.2875 0.2875 0.2607
0.2569 0.1849 0.1878 0.1899 0.1909 0.1938 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.25016046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63332150
PAW double counting = 28298.70866592 -27476.00029682
entropy T*S EENTRO = -0.09975578
eigenvalues EBANDS = -1750.78018610
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854537 eV
energy without entropy = -216.15878958 energy(sigma->0) = -216.20866748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1477674E-06 (-0.3951171E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333406 magnetization
Broyden mixing:
rms(total) = 0.31921E-04 rms(broyden)= 0.67739E-05
rms(prec ) = 0.80917E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9297
6.1121 3.3464 2.4817 2.0445 1.5205 1.1767 1.1767 0.8732 0.8732 0.8046
0.8046 0.7284 0.1086 0.4127 0.3719 0.3378 0.3192 0.3099 0.2902 0.2825
0.2604 0.2568 0.1849 0.1878 0.1938 0.1899 0.1915 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.25055252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63332265
PAW double counting = 28298.70779805 -27475.99942750
entropy T*S EENTRO = -0.09975579
eigenvalues EBANDS = -1750.77979678
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854551 eV
energy without entropy = -216.15878972 energy(sigma->0) = -216.20866762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1400404E-06 (-0.3783286E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333404 magnetization
Broyden mixing:
rms(total) = 0.31605E-04 rms(broyden)= 0.50769E-05
rms(prec ) = 0.59765E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
6.2873 3.4309 2.4905 2.1283 1.6938 1.1918 1.1918 0.8905 0.8905 0.8063
0.8063 0.7343 0.1086 0.4400 0.4096 0.3709 0.3366 0.3231 0.2938 0.2869
0.2568 0.2604 0.2733 0.1849 0.1878 0.1938 0.1898 0.1910 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.25096744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63332348
PAW double counting = 28298.70648170 -27475.99811175
entropy T*S EENTRO = -0.09975577
eigenvalues EBANDS = -1750.77938225
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854565 eV
energy without entropy = -216.15878988 energy(sigma->0) = -216.20866777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.5813854E-07 (-0.1465262E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333404 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.22204296
-Hartree energ DENC = -115022.25114382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63332373
PAW double counting = 28298.70575231 -27475.99738398
entropy T*S EENTRO = -0.09975576
eigenvalues EBANDS = -1750.77920457
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854571 eV
energy without entropy = -216.15878996 energy(sigma->0) = -216.20866783
--------------------------------------------------------------------------------------------------------
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 -38.3411 2 -38.3430 3 -38.3500 4 -38.3761 5 -38.3607
6 -38.3716 7 -55.0342 8 -55.0576 9 -75.8922 10 -75.9032
11 -75.8983 12 -75.8975 13 -75.8889 14 -75.9056 15 -75.9045
16 -75.9028 17 -75.8985 18 -75.8979 19 -75.8937 20 -75.9030
21 -75.9038 22 -75.8960 23 -75.9034 24 -75.9035 25 -75.8948
26 -75.8982 27 -75.9006 28 -75.8881 29 -75.9010 30 -75.9002
31 -75.8963 32 -75.8824 33 -75.9044 34 -75.9040 35 -75.8966
36 -75.9065 37 -75.9017 38 -75.8966 39 -75.8986 40 -75.8970
E-fermi : -2.2439 XC(G=0): -3.6437 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 -8.7792 2.00000
6 -8.7694 2.00000
7 -8.7668 2.00000
8 -8.7660 2.00000
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148 -2.8172 2.00000
149 -2.8164 2.00000
150 -2.7832 2.00000
151 -2.7821 2.00000
152 -2.7590 2.00000
153 -2.7565 2.00000
154 -2.6756 2.00000
155 -2.6738 2.00000
156 -2.5872 2.00000
157 -2.5868 2.00000
158 -2.5770 2.00000
159 -2.5593 2.00000
160 -2.5249 2.00000
161 -2.5221 2.00000
162 -2.4730 2.00000
163 -2.4714 2.00000
164 -2.4698 2.00000
165 -2.4683 2.00000
166 -2.3078 1.92943
167 -2.3058 1.91973
168 -2.2348 0.79627
169 -2.2329 0.75571
170 -2.2255 0.60262
171 -2.2228 0.55053
172 -2.1576 0.01465
173 -2.1566 0.01350
174 -2.1546 0.01153
175 -2.1540 0.01103
176 -2.0259 0.00000
177 -2.0256 0.00000
178 -2.0238 0.00000
179 -2.0217 0.00000
180 -1.9209 0.00000
181 -1.9051 0.00000
182 -0.7771 0.00000
183 -0.7717 0.00000
184 -0.7647 0.00000
185 -0.7605 0.00000
186 -0.5600 0.00000
187 -0.5498 0.00000
188 0.1259 0.00000
189 0.1274 0.00000
190 0.1303 0.00000
191 0.1307 0.00000
192 0.2012 0.00000
193 0.2296 0.00000
194 1.5873 0.00000
195 1.5921 0.00000
196 1.6004 0.00000
197 1.6023 0.00000
198 1.7077 0.00000
199 1.7602 0.00000
200 2.8820 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 109101.42197109015.12498************ -68.76044 7.78608 -13.42800
Hartree113262.27867113196.92473************ -52.61275 5.56030 -9.86246
E(xc) -1454.87740 -1454.91761 -1474.85294 -0.02504 0.00399 -0.01012
Local ************************232292.58080 123.95626 -13.49188 23.85018
n-local 118.15755 117.25470 15.11391 -0.63636 0.08556 -0.12061
augment 1641.66930 1641.71070 1775.46071 -0.02877 -0.03412 -0.02998
Kinetic 4725.38194 4723.18031 5045.57712 -1.97347 0.14706 -0.35638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.2921279 -49.5173810 -0.0363097 -0.0805625 0.0569907 0.0426252
in kB -31.7878664 -31.9331293 -0.0234157 -0.0519537 0.0367526 0.0274884
external PRESSURE = -21.2481371 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
-----------------------------------------------------------------------------------------------
0.107E+01 -.546E+02 -.179E+03 -.476E+00 0.594E+02 0.181E+03 -.599E+00 -.478E+01 -.261E+01 0.790E-07 0.217E-05 -.467E-06
0.467E+02 0.267E+02 -.180E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 -.451E-06 0.881E-06 0.124E-05
0.308E+02 -.162E+02 -.132E+03 -.330E+02 0.173E+02 0.128E+03 0.218E+01 -.112E+01 0.476E+01 0.582E-06 0.241E-05 0.862E-06
-.312E+02 0.171E+02 -.194E+03 0.335E+02 -.183E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 0.161E-06 0.289E-06 0.961E-06
-.464E+02 -.270E+02 -.147E+03 0.501E+02 0.299E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 0.755E-06 0.293E-05 -.458E-07
-.810E+00 0.542E+02 -.147E+03 0.203E+00 -.588E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 0.353E-06 0.288E-05 0.227E-05
0.656E+02 -.369E+02 -.654E+03 -.658E+02 0.370E+02 0.654E+03 0.121E+00 -.781E-01 -.530E-01 -.668E-06 0.821E-05 0.358E-05
-.657E+02 0.369E+02 -.652E+03 0.658E+02 -.369E+02 0.652E+03 -.628E-01 -.103E-01 -.370E-01 0.236E-05 0.628E-05 0.378E-05
-.339E+01 -.435E+01 0.115E+04 0.341E+01 0.437E+01 -.115E+04 -.487E-01 -.345E-01 -.709E+00 -.146E-04 -.403E-04 0.282E-04
-.395E+01 -.751E+00 -.103E+04 0.394E+01 0.735E+00 0.103E+04 -.394E-02 0.220E-01 0.691E+00 -.888E-04 -.611E-04 0.865E-05
0.106E+00 -.109E+01 0.114E+04 -.121E+00 0.108E+01 -.114E+04 0.526E-02 0.870E-02 -.712E+00 0.399E-05 -.586E-05 0.171E-04
0.123E+02 0.123E+02 -.103E+04 -.123E+02 -.123E+02 0.103E+04 0.243E-02 0.200E-01 0.690E+00 -.418E-04 -.186E-04 -.171E-05
-.140E+01 -.829E+00 0.114E+04 0.139E+01 0.830E+00 -.114E+04 0.860E-02 0.101E-01 -.705E+00 -.657E-04 -.809E-04 -.963E-05
0.420E+01 0.307E+01 -.103E+04 -.422E+01 -.308E+01 0.103E+04 0.156E-01 0.292E-01 0.687E+00 -.183E-04 -.497E-04 0.249E-04
0.130E+01 0.486E+01 0.114E+04 -.131E+01 -.485E+01 -.114E+04 -.122E-01 -.326E-01 -.693E+00 -.557E-04 -.512E-05 -.676E-05
-.369E+01 0.128E+01 -.103E+04 0.368E+01 -.128E+01 0.103E+04 0.353E-02 0.129E-01 0.679E+00 0.344E-04 0.801E-05 -.614E-05
-.133E+01 0.103E+01 0.114E+04 0.134E+01 -.105E+01 -.114E+04 -.244E-01 0.185E-01 -.696E+00 -.107E-04 0.463E-04 0.574E-05
0.145E+02 0.548E+01 -.102E+04 -.145E+02 -.549E+01 0.102E+04 0.187E-01 0.220E-01 0.702E+00 -.260E-04 0.153E-04 -.201E-04
-.638E+01 -.193E+01 0.115E+04 0.637E+01 0.193E+01 -.115E+04 0.361E-02 0.212E-01 -.721E+00 -.992E-05 -.165E-04 0.143E-04
-.359E+01 -.602E+01 -.103E+04 0.360E+01 0.602E+01 0.103E+04 -.142E-01 0.792E-02 0.694E+00 -.499E-04 -.538E-04 -.123E-04
0.635E+01 0.341E+01 0.115E+04 -.636E+01 -.342E+01 -.115E+04 -.207E-01 0.155E-01 -.704E+00 -.302E-04 0.193E-04 0.655E-06
0.330E+02 0.203E+02 -.965E+03 -.331E+02 -.203E+02 0.964E+03 0.687E-01 0.771E-01 0.785E+00 -.291E-05 0.323E-04 -.132E-05
0.410E+01 -.138E+01 0.114E+04 -.411E+01 0.138E+01 -.114E+04 -.132E-01 0.147E-01 -.706E+00 -.430E-04 -.463E-04 0.573E-05
-.302E+02 -.243E+02 -.989E+03 0.302E+02 0.243E+02 0.989E+03 -.195E-01 0.211E-01 0.684E+00 -.847E-05 -.124E-05 -.498E-05
0.493E+01 -.370E+01 0.115E+04 -.491E+01 0.371E+01 -.114E+04 -.385E-01 0.923E-02 -.713E+00 0.188E-04 -.592E-04 -.152E-04
0.525E+01 -.179E+02 -.102E+04 -.527E+01 0.179E+02 0.102E+04 0.168E-01 -.373E-02 0.699E+00 0.889E-04 -.336E-04 0.293E-04
-.477E+00 0.704E+01 0.114E+04 0.489E+00 -.700E+01 -.114E+04 -.175E-01 -.697E-01 -.714E+00 -.348E-05 0.477E-04 -.334E-04
-.132E+02 0.181E+02 -.102E+04 0.132E+02 -.181E+02 0.101E+04 -.301E-01 0.939E-01 0.709E+00 0.477E-04 0.628E-04 0.455E-05
0.142E+00 -.806E+01 0.115E+04 -.135E+00 0.806E+01 -.115E+04 -.811E-02 0.819E-02 -.722E+00 0.613E-04 -.193E-04 0.233E-04
-.558E+01 -.218E+02 -.102E+04 0.559E+01 0.218E+02 0.102E+04 -.154E-01 0.521E-02 0.690E+00 0.182E-04 -.310E-04 0.876E-05
-.939E+00 0.226E+00 0.114E+04 0.954E+00 -.219E+00 -.114E+04 -.277E-01 -.474E-02 -.691E+00 0.554E-04 0.468E-04 -.789E-05
0.469E+01 0.317E+02 -.101E+04 -.470E+01 -.318E+02 0.101E+04 0.293E-01 0.946E-01 0.705E+00 -.404E-04 0.361E-04 0.914E-05
0.150E+01 0.690E+01 0.116E+04 -.150E+01 -.691E+01 -.116E+04 0.436E-02 0.189E-01 -.733E+00 0.556E-05 0.503E-04 -.119E-04
-.217E+02 0.234E+02 -.940E+03 0.218E+02 -.234E+02 0.939E+03 -.341E-01 -.140E+00 0.973E+00 0.260E-04 0.716E-04 -.396E-05
0.698E+01 -.218E+01 0.116E+04 -.697E+01 0.219E+01 -.116E+04 -.226E-01 -.175E-01 -.749E+00 0.106E-04 -.191E-04 0.433E-05
0.491E+01 -.373E+02 -.952E+03 -.493E+01 0.374E+02 0.952E+03 0.301E-02 -.217E-01 0.816E+00 0.504E-04 0.321E-05 0.182E-04
-.647E+01 0.441E+01 0.115E+04 0.647E+01 -.443E+01 -.115E+04 -.801E-02 0.255E-01 -.721E+00 0.352E-04 0.767E-04 -.639E-05
-.257E+02 0.650E+01 -.101E+04 0.258E+02 -.651E+01 0.101E+04 -.440E-01 0.203E-01 0.710E+00 0.291E-05 0.511E-04 -.304E-04
-.473E+01 -.397E+01 0.116E+04 0.474E+01 0.396E+01 -.116E+04 -.135E-01 0.244E-01 -.778E+00 0.423E-04 0.828E-05 0.229E-04
0.283E+02 -.145E+02 -.101E+04 -.284E+02 0.145E+02 0.100E+04 0.489E-01 -.306E-02 0.722E+00 0.782E-05 -.495E-04 0.115E-04
-----------------------------------------------------------------------------------------------
-.579E-01 0.243E-01 -.170E+00 0.711E-13 0.995E-13 -.909E-12 -.131E+00 0.185E+00 0.613E-01 0.273E-05 0.106E-04 0.775E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.001128 -0.050118 -0.003805
1.72877 6.34006 21.85320 0.038150 0.022777 -0.010660
2.03113 7.16226 20.31022 0.023942 -0.009440 0.065119
4.24356 5.94656 22.12675 -0.017730 0.004177 -0.028001
4.53293 6.78805 20.59062 -0.023420 -0.033902 0.044648
3.66284 5.23816 20.60634 0.015930 0.039655 0.039384
2.47115 6.93420 21.29858 -0.008076 -0.003711 0.022403
3.79557 6.18903 21.15042 0.015487 -0.007476 0.019607
0.01306 0.14913 15.29676 -0.028049 -0.019200 0.002793
1.39124 0.94103 17.64826 -0.002496 0.000752 -0.003564
-1.37117 2.53756 15.29929 -0.005398 0.002087 -0.003218
0.00842 3.33205 17.65104 0.006219 0.006194 -0.002962
2.77153 0.14588 15.29781 0.003478 0.004991 0.015690
4.15107 0.94029 17.64688 0.007473 0.015289 -0.008207
1.39177 2.54106 15.30561 -0.011190 -0.023764 -0.012449
8.29549 3.33238 17.64795 0.000242 0.005853 -0.003447
-2.75023 4.92788 15.30074 -0.011997 -0.006959 -0.003000
-1.37291 5.72409 17.65226 0.003488 0.012254 -0.003408
-4.13239 7.31973 15.29942 -0.001670 0.006220 -0.005003
-2.75245 8.11809 17.64872 0.007740 0.006621 -0.003233
0.00955 4.92841 15.30336 -0.019376 -0.003395 -0.010610
1.38665 5.72441 17.64269 0.000231 0.006822 -0.006857
-1.37081 7.32007 15.30708 -0.010074 0.003143 -0.014013
5.53529 8.11839 17.64166 0.022416 0.035393 0.004429
5.53538 0.14579 15.30123 -0.022276 0.009974 0.001669
6.91300 0.94317 17.64831 0.009491 0.003423 -0.004255
4.15322 2.54264 15.30349 -0.000607 -0.038524 -0.000864
5.53544 3.32993 17.64989 -0.007274 0.027457 -0.014069
8.29592 0.14587 15.30019 0.003167 0.007752 -0.011560
9.67740 0.94184 17.64497 0.000969 0.017054 -0.003788
6.91567 2.53771 15.29897 -0.008039 -0.002895 0.000739
2.77125 3.33022 17.65221 0.018815 0.025944 -0.011955
2.77098 4.92932 15.30266 0.006878 -0.001215 0.005564
4.15504 5.73695 17.64030 0.008549 -0.119911 -0.008406
1.38983 7.32268 15.29934 -0.005154 -0.012684 -0.017488
2.76857 8.11886 17.63985 -0.009551 0.037249 0.006343
5.53441 4.92754 15.30211 -0.002169 0.006477 0.000626
6.91766 5.72515 17.64668 0.008610 0.005887 -0.005992
4.15288 7.32129 15.29832 -0.002228 0.010173 -0.023508
0.00686 8.11846 17.64888 -0.003372 0.009577 -0.004692
-----------------------------------------------------------------------------------
total drift: -0.189420 0.208905 -0.108252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2585457125 eV
energy without entropy= -216.1587899556 energy(sigma->0) = -216.20866783
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.2 %
volume of typ 3: 11.9 %
total charge
# of ion s p d tot
------------------------------------------
1 0.166 0.002 0.000 0.169
2 0.166 0.002 0.000 0.169
3 0.165 0.002 0.000 0.167
4 0.166 0.002 0.000 0.168
5 0.166 0.002 0.000 0.168
6 0.166 0.002 0.000 0.168
7 0.668 1.495 0.026 2.189
8 0.669 1.494 0.026 2.189
9 0.364 0.208 7.206 7.778
10 0.365 0.209 7.205 7.779
11 0.365 0.209 7.205 7.779
12 0.365 0.208 7.206 7.779
13 0.364 0.207 7.206 7.778
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 0.365 0.208 7.206 7.779
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 0.209 7.206 7.781
25 0.364 0.208 7.206 7.778
26 0.365 0.209 7.206 7.779
27 0.365 0.208 7.205 7.778
28 0.364 0.208 7.207 7.779
29 0.365 0.209 7.205 7.779
30 0.365 0.209 7.205 7.779
31 0.365 0.208 7.205 7.778
32 0.364 0.207 7.208 7.779
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 7.208 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 7.779
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): 916.746
User time (sec): 908.231
System time (sec): 8.514
Elapsed time (sec): 917.040
Maximum memory used (kb): 2950536.
Average memory used (kb): N/A
Minor page faults: 327909
Major page faults: 0
Voluntary context switches: 9601