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 22:43:23
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- 24 2.75 32 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- 24 2.74 40 2.76 14 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 0.927 0.849 0.751- 20 2.74 10 2.75 38 2.76 30 2.77 34 2.77 36 2.78 19 2.83 9 2.84
39 2.84
25 0.509 0.015 0.651- 35 2.76 29 2.76 31 2.76 23 2.76 13 2.76 27 2.77 26 2.84 14 2.84
40 2.84
26 0.675 0.099 0.751- 28 2.76 16 2.76 36 2.76 14 2.76 40 2.76 30 2.76 25 2.84 29 2.84
31 2.84
27 0.509 0.266 0.651- 37 2.76 33 2.76 15 2.76 31 2.76 13 2.77 25 2.77 28 2.83 32 2.84
14 2.84
28 0.675 0.348 0.751- 26 2.76 16 2.76 14 2.76 34 2.76 32 2.76 38 2.77 27 2.83 31 2.84
37 2.84
29 0.759 0.015 0.651- 25 2.76 11 2.76 31 2.76 35 2.76 39 2.76 9 2.76 36 2.83 30 2.84
26 2.84
30 0.925 0.098 0.751- 12 2.76 16 2.76 10 2.76 36 2.76 26 2.76 24 2.77 29 2.84 11 2.84
9 2.84
31 0.759 0.265 0.651- 37 2.76 11 2.76 17 2.76 29 2.76 25 2.76 27 2.76 16 2.84 28 2.84
26 2.84
32 0.425 0.348 0.751- 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 22 2.77 36 2.77 24 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 34 2.77 24 2.78 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- 24 2.76 18 2.76 20 2.76 16 2.76 34 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 34 2.84
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
0.926666920 0.848537990 0.750549400
0.508667170 0.015237720 0.650977760
0.675036940 0.098580550 0.750832000
0.508817190 0.265757900 0.651073990
0.675076060 0.348045600 0.750899410
0.758548190 0.015246630 0.650933630
0.925193700 0.098441200 0.750690180
0.758610210 0.265242890 0.650881710
0.424884350 0.348076370 0.750998130
0.508428890 0.515214800 0.651038330
0.675133560 0.598061010 0.750491550
0.508489110 0.765369790 0.650897130
0.674897160 0.848587080 0.750472310
0.758475030 0.515028940 0.651015120
0.925365890 0.598395480 0.750762920
0.758520120 0.765224810 0.650853920
0.424893090 0.848545090 0.750856390
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045258699 0.026130122 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052260244 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042544140 0.000000000 0.000000000 1.000000000
Length of vectors
0.052260244 0.052260244 0.042544140
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045259 0.026130 0.000000 1.000000
0.000000 0.052260 0.000000 1.000000
0.045259 0.078390 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 200
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 573440
max r-space proj IRMAX = 2971 max aug-charges IRDMAX= 112025
dimension x,y,z NGX = 64 NGY = 64 NGZ = 140
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 280
support grid NGXF= 256 NGYF= 256 NGZF= 560
ions per type = 6 2 32
NGX,Y,Z is equivalent to a cutoff of 9.63, 9.63, 9.90 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.26, 19.26, 19.80 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 20.54 20.54 43.70*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 100; NELMIN= 5; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.279E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 1.00 12.01195.08
Ionic Valenz
ZVAL = 1.00 4.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 0.32 0.77 1.30
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 334.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 62.11 419.14
Fermi-wavevector in a.u.,A,eV,Ry = 0.838651 1.584821 9.569466 0.703336
Thomas-Fermi vector in A = 1.952741
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 33
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
old parameters found on file WAVECAR:
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04525870 0.02613012 0.00000000 0.250
0.00000000 0.05226024 0.00000000 0.250
0.04525870 0.07839037 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.64776276 0.82492096 0.92850992
0.48781653 0.66266639 0.92972551
0.55815389 0.74860315 0.86408077
0.69488459 0.62153775 0.94136343
0.76505398 0.70949048 0.87601037
0.60529861 0.54749489 0.87667880
0.58606487 0.72476577 0.90612955
0.66700499 0.64688038 0.89982662
0.00897621 0.01558726 0.65078744
0.17510951 0.09835685 0.75083006
0.00849870 0.26522650 0.65089501
0.17489617 0.34826791 0.75094841
0.25849560 0.01524769 0.65083235
0.42488410 0.09827984 0.75077150
0.25877603 0.26559243 0.65116385
0.92503757 0.34830232 0.75081673
0.00858811 0.51506403 0.65095665
0.17487013 0.59828478 0.75100038
0.00847796 0.76506156 0.65090072
0.17510815 0.84850638 0.75084973
0.25842441 0.51511960 0.65106824
0.42467481 0.59831830 0.75059323
0.25846670 0.76509728 0.65122650
0.92666692 0.84853799 0.75054940
0.50866717 0.01523772 0.65097776
0.67503694 0.09858055 0.75083200
0.50881719 0.26575790 0.65107399
0.67507606 0.34804560 0.75089941
0.75854819 0.01524663 0.65093363
0.92519370 0.09844120 0.75069018
0.75861021 0.26524289 0.65088171
0.42488435 0.34807637 0.75099813
0.50842889 0.51521480 0.65103833
0.67513356 0.59806101 0.75049155
0.50848911 0.76536979 0.65089713
0.67489716 0.84858708 0.75047231
0.75847503 0.51502894 0.65101512
0.92536589 0.59839548 0.75076292
0.75852012 0.76522481 0.65085392
0.42489309 0.84854509 0.75085639
position of ions in cartesian coordinates (Angst):
2.59952547 7.89243314 21.82462567
1.72876529 6.34006218 21.85319811
2.03112684 7.16226232 20.31021850
4.24355677 5.94656382 22.12674742
4.53292684 6.78805176 20.59062375
3.66284465 5.23815859 20.60633519
2.47114910 6.93419814 21.29857507
3.79556648 6.18902949 21.15042470
0.01306467 0.14913115 15.29675878
1.39123625 0.94102938 17.64826056
-1.37116790 2.53755514 15.29928721
0.00842065 3.33205401 17.65104238
2.77153080 0.14588231 15.29781439
4.15107140 0.94029259 17.64688411
1.39177460 2.54105617 15.30560629
8.29549270 3.33238323 17.64794724
-2.75023268 4.92787627 15.30073606
-1.37291022 5.72409098 17.65226393
-4.13238593 7.31972820 15.29942142
-2.75245474 8.11808670 17.64872290
0.00955187 4.92840793 15.30335898
1.38664681 5.72441168 17.64269387
-1.37080764 7.32006995 15.30707888
5.55029132 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 1903384. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16897. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 87
(NGX =128 NGY =128 NGZ =280)
gives a total of 146247 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2845
Maximum index for augmentation-charges 108530 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.131
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2163537E+03 (-0.1738782E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9315623 magnetization
Broyden mixing:
rms(total) = 0.25693E+00 rms(broyden)= 0.25693E+00
rms(prec ) = 0.31043E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.63675434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63002465
PAW double counting = 28299.83342929 -27477.13223561
entropy T*S EENTRO = -0.10400111
eigenvalues EBANDS = -1750.77288995
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35366155 eV
energy without entropy = -216.24966044 energy(sigma->0) = -216.30166099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.9173450E+00 (-0.2246482E+00)
number of electron 334.0000009 magnetization
augmentation part 99.8698118 magnetization
Broyden mixing:
rms(total) = 0.11034E+01 rms(broyden)= 0.11034E+01
rms(prec ) = 0.12969E+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 = 91482.52094211
-Hartree energ DENC = -115021.49363635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63974201
PAW double counting = 28301.54112689 -27478.84697333
entropy T*S EENTRO = -0.08698969
eigenvalues EBANDS = -1751.85304164
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.27100659 eV
energy without entropy = -217.18401690 energy(sigma->0) = -217.22751175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.9510144E+00 (-0.2741643E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9459589 magnetization
Broyden mixing:
rms(total) = 0.22824E+00 rms(broyden)= 0.22824E+00
rms(prec ) = 0.25898E+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 = 91482.52094211
-Hartree energ DENC = -115021.17661312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61865450
PAW double counting = 28303.72245432 -27481.04684862
entropy T*S EENTRO = -0.09077702
eigenvalues EBANDS = -1751.17562779
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.31999221 eV
energy without entropy = -216.22921519 energy(sigma->0) = -216.27460370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5376049E-01 (-0.1350605E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9367838 magnetization
Broyden mixing:
rms(total) = 0.11699E+00 rms(broyden)= 0.11699E+00
rms(prec ) = 0.13208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2454
0.2887 0.2887 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.42956914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62050831
PAW double counting = 28304.75697488 -27482.10872169
entropy T*S EENTRO = -0.09697525
eigenvalues EBANDS = -1750.83721437
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26623173 eV
energy without entropy = -216.16925648 energy(sigma->0) = -216.21774410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5135679E-02 (-0.1022366E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9358637 magnetization
Broyden mixing:
rms(total) = 0.16361E+00 rms(broyden)= 0.16361E+00
rms(prec ) = 0.19043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2868
0.5354 0.3209 0.1733 0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.31405566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62439701
PAW double counting = 28304.62187617 -27481.96012288
entropy T*S EENTRO = -0.09343727
eigenvalues EBANDS = -1750.97879031
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27136741 eV
energy without entropy = -216.17793014 energy(sigma->0) = -216.22464877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.9432946E-02 (-0.5804415E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9348569 magnetization
Broyden mixing:
rms(total) = 0.71085E-01 rms(broyden)= 0.71085E-01
rms(prec ) = 0.80858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3066
0.5153 0.5153 0.1971 0.1971 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.45214989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62830939
PAW double counting = 28303.94257379 -27481.26681116
entropy T*S EENTRO = -0.09874014
eigenvalues EBANDS = -1750.84388197
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26193446 eV
energy without entropy = -216.16319432 energy(sigma->0) = -216.21256439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2789281E-02 (-0.8528818E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9341685 magnetization
Broyden mixing:
rms(total) = 0.35197E-01 rms(broyden)= 0.35197E-01
rms(prec ) = 0.38542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5108
1.1400 1.1400 0.2931 0.2006 0.1824 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.45631059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63029464
PAW double counting = 28303.31350952 -27480.62962015
entropy T*S EENTRO = -0.09922531
eigenvalues EBANDS = -1750.84655881
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25914518 eV
energy without entropy = -216.15991987 energy(sigma->0) = -216.20953252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1597903E-03 (-0.4487785E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9331679 magnetization
Broyden mixing:
rms(total) = 0.29967E-01 rms(broyden)= 0.29966E-01
rms(prec ) = 0.33098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5396
1.7334 0.9449 0.3061 0.3061 0.1933 0.1845 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.53886464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63387150
PAW double counting = 28301.24141380 -27478.54107202
entropy T*S EENTRO = -0.09969361
eigenvalues EBANDS = -1750.78372553
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25930497 eV
energy without entropy = -216.15961136 energy(sigma->0) = -216.20945816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.7619443E-03 (-0.1959313E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9330127 magnetization
Broyden mixing:
rms(total) = 0.10560E-01 rms(broyden)= 0.10560E-01
rms(prec ) = 0.11512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5960
1.9461 0.9128 0.8423 0.1090 0.3124 0.1858 0.1924 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.55450696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63490429
PAW double counting = 28300.41542107 -27477.70987149
entropy T*S EENTRO = -0.09956992
eigenvalues EBANDS = -1750.77368555
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854302 eV
energy without entropy = -216.15897311 energy(sigma->0) = -216.20875807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1639537E-04 (-0.5519494E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9332182 magnetization
Broyden mixing:
rms(total) = 0.95716E-02 rms(broyden)= 0.95715E-02
rms(prec ) = 0.10614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
2.1767 1.0207 1.0207 0.3197 0.3197 0.1090 0.1865 0.1912 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.55456316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63431575
PAW double counting = 28299.77363367 -27477.06712812
entropy T*S EENTRO = -0.09961426
eigenvalues EBANDS = -1750.77396883
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25855942 eV
energy without entropy = -216.15894516 energy(sigma->0) = -216.20875229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.3538687E-04 (-0.2422413E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333401 magnetization
Broyden mixing:
rms(total) = 0.63401E-02 rms(broyden)= 0.63400E-02
rms(prec ) = 0.71843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6235
2.3066 1.0691 1.0691 0.4454 0.3570 0.1090 0.1864 0.1912 0.2571 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.56091382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63405651
PAW double counting = 28299.35223515 -27476.64503112
entropy T*S EENTRO = -0.09961905
eigenvalues EBANDS = -1750.76801723
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25852403 eV
energy without entropy = -216.15890499 energy(sigma->0) = -216.20871451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.6653219E-05 (-0.1161047E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333124 magnetization
Broyden mixing:
rms(total) = 0.48465E-02 rms(broyden)= 0.48464E-02
rms(prec ) = 0.54971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.4404 1.1409 1.1409 0.7193 0.1090 0.3472 0.2794 0.2794 0.1876 0.1876
0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.57108541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63397707
PAW double counting = 28299.19493221 -27476.48740466
entropy T*S EENTRO = -0.09958437
eigenvalues EBANDS = -1750.75811774
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25851738 eV
energy without entropy = -216.15893301 energy(sigma->0) = -216.20872520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.9840802E-05 (-0.4846739E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9332485 magnetization
Broyden mixing:
rms(total) = 0.19083E-02 rms(broyden)= 0.19081E-02
rms(prec ) = 0.21009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.4674 1.1813 1.1813 0.7444 0.3607 0.3607 0.3056 0.1090 0.2525 0.1857
0.1910 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.58183147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63395715
PAW double counting = 28299.07192517 -27476.36419798
entropy T*S EENTRO = -0.09959490
eigenvalues EBANDS = -1750.74753103
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25850754 eV
energy without entropy = -216.15891264 energy(sigma->0) = -216.20871009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1395543E-05 (-0.8820915E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332304 magnetization
Broyden mixing:
rms(total) = 0.91370E-03 rms(broyden)= 0.91316E-03
rms(prec ) = 0.10130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
2.4638 1.3418 1.0970 0.7464 0.7464 0.3943 0.1090 0.3126 0.2799 0.2650
0.1927 0.1873 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.58351192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63391288
PAW double counting = 28299.02246209 -27476.31478022
entropy T*S EENTRO = -0.09958921
eigenvalues EBANDS = -1750.74576809
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25850893 eV
energy without entropy = -216.15891972 energy(sigma->0) = -216.20871433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6102830E-05 (-0.2201065E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332424 magnetization
Broyden mixing:
rms(total) = 0.69592E-03 rms(broyden)= 0.69522E-03
rms(prec ) = 0.77385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6459
2.4598 1.5490 1.0065 1.0065 0.7846 0.3934 0.1090 0.3175 0.3175 0.2774
0.2536 0.1862 0.1905 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.58177334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63382242
PAW double counting = 28298.95321531 -27476.24574507
entropy T*S EENTRO = -0.09958232
eigenvalues EBANDS = -1750.74721757
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25851504 eV
energy without entropy = -216.15893272 energy(sigma->0) = -216.20872388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.5090445E-05 (-0.9688995E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332522 magnetization
Broyden mixing:
rms(total) = 0.38934E-03 rms(broyden)= 0.38809E-03
rms(prec ) = 0.44827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
2.4544 1.8812 1.0846 1.0846 0.7763 0.7763 0.3950 0.1090 0.3268 0.2944
0.2578 0.2578 0.1919 0.1868 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.58008387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63374454
PAW double counting = 28298.89506247 -27476.18773259
entropy T*S EENTRO = -0.09958255
eigenvalues EBANDS = -1750.74869366
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25852013 eV
energy without entropy = -216.15893758 energy(sigma->0) = -216.20872885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.7463954E-05 (-0.7902253E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332587 magnetization
Broyden mixing:
rms(total) = 0.40069E-03 rms(broyden)= 0.39947E-03
rms(prec ) = 0.46617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7010
2.4164 2.3889 1.1790 1.0903 0.8418 0.8418 0.3848 0.1090 0.3106 0.3106
0.1866 0.1915 0.1890 0.2768 0.2653 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.57744786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63365267
PAW double counting = 28298.82866310 -27476.12145491
entropy T*S EENTRO = -0.09958112
eigenvalues EBANDS = -1750.75112501
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25852759 eV
energy without entropy = -216.15894648 energy(sigma->0) = -216.20873703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.5372065E-05 (-0.5164714E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332620 magnetization
Broyden mixing:
rms(total) = 0.22596E-03 rms(broyden)= 0.22379E-03
rms(prec ) = 0.26658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
2.5830 2.4501 1.2748 0.9660 0.9660 0.7953 0.4315 0.4315 0.1090 0.3327
0.2950 0.2664 0.2529 0.1869 0.1882 0.1921 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.57532471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63357953
PAW double counting = 28298.78457811 -27476.07744496
entropy T*S EENTRO = -0.09958313
eigenvalues EBANDS = -1750.75310333
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25853296 eV
energy without entropy = -216.15894984 energy(sigma->0) = -216.20874140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3141824E-05 (-0.2103316E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332619 magnetization
Broyden mixing:
rms(total) = 0.14089E-03 rms(broyden)= 0.13739E-03
rms(prec ) = 0.16859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7289
2.8852 2.4448 1.3633 1.0371 1.0371 0.8136 0.8136 0.4038 0.1090 0.3295
0.3049 0.3049 0.2582 0.2582 0.1867 0.1918 0.1892 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.57398523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63353832
PAW double counting = 28298.77114888 -27476.06403769
entropy T*S EENTRO = -0.09958258
eigenvalues EBANDS = -1750.75438334
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25853611 eV
energy without entropy = -216.15895353 energy(sigma->0) = -216.20874482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.4380767E-05 (-0.2529171E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332609 magnetization
Broyden mixing:
rms(total) = 0.92598E-04 rms(broyden)= 0.87182E-04
rms(prec ) = 0.11080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
3.0347 2.4472 1.4070 1.1284 1.1284 0.8333 0.8333 0.6195 0.4187 0.1090
0.3325 0.3146 0.2897 0.2619 0.2533 0.1867 0.1888 0.1918 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.57172232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63348124
PAW double counting = 28298.76764890 -27476.06055108
entropy T*S EENTRO = -0.09958242
eigenvalues EBANDS = -1750.75658033
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854049 eV
energy without entropy = -216.15895807 energy(sigma->0) = -216.20874928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.3321878E-05 (-0.1685707E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332622 magnetization
Broyden mixing:
rms(total) = 0.11066E-03 rms(broyden)= 0.10617E-03
rms(prec ) = 0.12567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7841
3.4917 2.4581 1.8303 1.3158 1.0363 0.9015 0.9015 0.7393 0.1090 0.4130
0.3273 0.2956 0.2954 0.2954 0.2573 0.2573 0.1867 0.1885 0.1916 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.56919421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63343487
PAW double counting = 28298.77561948 -27476.06852340
entropy T*S EENTRO = -0.09958215
eigenvalues EBANDS = -1750.75906392
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854381 eV
energy without entropy = -216.15896166 energy(sigma->0) = -216.20875273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.3129408E-05 (-0.1934687E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332641 magnetization
Broyden mixing:
rms(total) = 0.93651E-04 rms(broyden)= 0.88301E-04
rms(prec ) = 0.10339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7885
3.8133 2.4720 1.9926 1.3469 0.9468 0.9267 0.9267 0.7623 0.1090 0.4159
0.3799 0.3648 0.3212 0.2919 0.2603 0.2554 0.1866 0.1919 0.1892 0.1899
0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.56611671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63338433
PAW double counting = 28298.78497303 -27476.07787567
entropy T*S EENTRO = -0.09958188
eigenvalues EBANDS = -1750.76209556
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854694 eV
energy without entropy = -216.15896506 energy(sigma->0) = -216.20875600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1128908E-05 (-0.4838128E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332654 magnetization
Broyden mixing:
rms(total) = 0.71481E-04 rms(broyden)= 0.64312E-04
rms(prec ) = 0.74860E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8300
4.4423 2.5017 2.2019 1.3789 1.0521 1.0521 0.8416 0.8416 0.7230 0.4124
0.1090 0.3342 0.3156 0.2953 0.2953 0.2589 0.2558 0.1935 0.1911 0.1895
0.1871 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.56459807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63336651
PAW double counting = 28298.78899754 -27476.08189420
entropy T*S EENTRO = -0.09958155
eigenvalues EBANDS = -1750.76360382
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854807 eV
energy without entropy = -216.15896652 energy(sigma->0) = -216.20875729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1385233E-05 (-0.6802944E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332672 magnetization
Broyden mixing:
rms(total) = 0.49392E-04 rms(broyden)= 0.38290E-04
rms(prec ) = 0.44143E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8575
4.8010 2.5561 2.3152 1.4499 1.1352 1.1352 0.8483 0.8483 0.7033 0.7033
0.4105 0.1090 0.3386 0.3232 0.2967 0.2851 0.2610 0.2541 0.1867 0.1917
0.1917 0.1889 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.56218251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63334583
PAW double counting = 28298.79497737 -27476.08785647
entropy T*S EENTRO = -0.09958154
eigenvalues EBANDS = -1750.76601766
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854945 eV
energy without entropy = -216.15896791 energy(sigma->0) = -216.20875868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.7904418E-06 (-0.2768657E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332678 magnetization
Broyden mixing:
rms(total) = 0.41801E-04 rms(broyden)= 0.27818E-04
rms(prec ) = 0.32152E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
5.2331 2.7001 2.4024 1.6561 1.2040 1.2040 0.8933 0.8933 0.7576 0.7576
0.1090 0.4107 0.3388 0.3133 0.3075 0.3075 0.2935 0.2599 0.2548 0.1867
0.1886 0.1920 0.1906 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.56035561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63333737
PAW double counting = 28298.79881696 -27476.09167581
entropy T*S EENTRO = -0.09958167
eigenvalues EBANDS = -1750.76785701
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25855024 eV
energy without entropy = -216.15896857 energy(sigma->0) = -216.20875941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.5525071E-06 (-0.2242918E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332683 magnetization
Broyden mixing:
rms(total) = 0.35218E-04 rms(broyden)= 0.16336E-04
rms(prec ) = 0.19707E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
5.5560 2.9096 2.4500 1.7713 1.2247 1.1821 0.9045 0.9045 0.7564 0.7564
0.6325 0.4117 0.1090 0.3386 0.3241 0.3034 0.2908 0.2544 0.2605 0.2730
0.1867 0.1886 0.1898 0.1919 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.55868499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63333185
PAW double counting = 28298.80140531 -27476.09424491
entropy T*S EENTRO = -0.09958187
eigenvalues EBANDS = -1750.76954171
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25855079 eV
energy without entropy = -216.15896893 energy(sigma->0) = -216.20875986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3026325E-06 (-0.1144742E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332685 magnetization
Broyden mixing:
rms(total) = 0.33284E-04 rms(broyden)= 0.11591E-04
rms(prec ) = 0.13964E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
5.7757 3.0711 2.4588 1.8178 1.2426 1.1596 0.9175 0.9175 0.8163 0.8163
0.7278 0.1090 0.4111 0.3552 0.3270 0.3270 0.3059 0.2913 0.2547 0.2598
0.2656 0.1867 0.1886 0.1918 0.1916 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.55748192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63332859
PAW double counting = 28298.80272673 -27476.09555457
entropy T*S EENTRO = -0.09958190
eigenvalues EBANDS = -1750.77075356
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25855110 eV
energy without entropy = -216.15896920 energy(sigma->0) = -216.20876015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1524168E-06 (-0.6370426E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332687 magnetization
Broyden mixing:
rms(total) = 0.32787E-04 rms(broyden)= 0.10075E-04
rms(prec ) = 0.12213E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
5.9342 3.1949 2.4696 1.8640 1.3365 1.0859 1.0859 0.8585 0.8585 0.7868
0.7868 0.5915 0.4119 0.1090 0.3369 0.3281 0.3132 0.2906 0.2791 0.2603
0.2548 0.2448 0.1867 0.1886 0.1919 0.1917 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.55672421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63332638
PAW double counting = 28298.80311914 -27476.09594190
entropy T*S EENTRO = -0.09958183
eigenvalues EBANDS = -1750.77151436
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25855125 eV
energy without entropy = -216.15896942 energy(sigma->0) = -216.20876034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1090157E-06 (-0.4358338E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332688 magnetization
Broyden mixing:
rms(total) = 0.32695E-04 rms(broyden)= 0.97715E-05
rms(prec ) = 0.11608E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9309
6.1516 3.3843 2.4874 2.0441 1.5086 1.1935 1.1935 0.8809 0.8809 0.7888
0.7888 0.7195 0.4118 0.1090 0.3451 0.3340 0.3186 0.2910 0.2910 0.2791
0.2603 0.2544 0.1867 0.1886 0.1898 0.1917 0.1919 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.55605651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63332451
PAW double counting = 28298.80293625 -27476.09575623
entropy T*S EENTRO = -0.09958183
eigenvalues EBANDS = -1750.77218308
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25855136 eV
energy without entropy = -216.15896953 energy(sigma->0) = -216.20876044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1029875E-06 (-0.3907111E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332690 magnetization
Broyden mixing:
rms(total) = 0.31692E-04 rms(broyden)= 0.55622E-05
rms(prec ) = 0.66160E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
6.3271 3.4905 2.5049 2.2196 1.6222 1.2119 1.2119 0.8945 0.8945 0.8010
0.8010 0.7307 0.4942 0.4112 0.1090 0.3479 0.3317 0.3256 0.2955 0.2894
0.2546 0.2612 0.2591 0.1867 0.1886 0.1897 0.1914 0.1919 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.55527080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63332226
PAW double counting = 28298.80242201 -27476.09524015
entropy T*S EENTRO = -0.09958180
eigenvalues EBANDS = -1750.77296851
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25855146 eV
energy without entropy = -216.15896967 energy(sigma->0) = -216.20876056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5800393E-07 (-0.1965785E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332690 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.52094211
-Hartree energ DENC = -115021.55472989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63332050
PAW double counting = 28298.80195360 -27476.09477226
entropy T*S EENTRO = -0.09958176
eigenvalues EBANDS = -1750.77350724
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25855152 eV
energy without entropy = -216.15896976 energy(sigma->0) = -216.20876064
--------------------------------------------------------------------------------------------------------
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 -38.3415 2 -38.3433 3 -38.3505 4 -38.3760 5 -38.3595
6 -38.3726 7 -55.0346 8 -55.0577 9 -75.8920 10 -75.9074
11 -75.8980 12 -75.8976 13 -75.8871 14 -75.9061 15 -75.9050
16 -75.9028 17 -75.8983 18 -75.8979 19 -75.8966 20 -75.9116
21 -75.9036 22 -75.8960 23 -75.9041 24 -75.8963 25 -75.8945
26 -75.8979 27 -75.8984 28 -75.8953 29 -75.9024 30 -75.8957
31 -75.8970 32 -75.8899 33 -75.9056 34 -75.8991 35 -75.8972
36 -75.8899 37 -75.9029 38 -75.9015 39 -75.8942 40 -75.8968
E-fermi : -2.2439 XC(G=0): -3.6436 alpha+bet : -3.3746
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -15.3767 2.00000
2 -11.8560 2.00000
3 -10.5634 2.00000
4 -9.0343 2.00000
5 -8.7758 2.00000
6 -8.7696 2.00000
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146 -2.8224 2.00000
147 -2.8199 2.00000
148 -2.8175 2.00000
149 -2.8157 2.00000
150 -2.7827 2.00000
151 -2.7818 2.00000
152 -2.7582 2.00000
153 -2.7558 2.00000
154 -2.6762 2.00000
155 -2.6737 2.00000
156 -2.5865 2.00000
157 -2.5858 2.00000
158 -2.5785 2.00000
159 -2.5582 2.00000
160 -2.5257 2.00000
161 -2.5221 2.00000
162 -2.4735 2.00000
163 -2.4730 2.00000
164 -2.4703 2.00000
165 -2.4678 2.00000
166 -2.3096 1.93676
167 -2.3055 1.91885
168 -2.2364 0.83183
169 -2.2322 0.74112
170 -2.2257 0.60754
171 -2.2213 0.52351
172 -2.1567 0.01369
173 -2.1564 0.01340
174 -2.1552 0.01209
175 -2.1533 0.01042
176 -2.0284 0.00000
177 -2.0247 0.00000
178 -2.0234 0.00000
179 -2.0199 0.00000
180 -1.9216 0.00000
181 -1.9051 0.00000
182 -0.7773 0.00000
183 -0.7719 0.00000
184 -0.7639 0.00000
185 -0.7597 0.00000
186 -0.5593 0.00000
187 -0.5504 0.00000
188 0.1260 0.00000
189 0.1267 0.00000
190 0.1303 0.00000
191 0.1310 0.00000
192 0.2007 0.00000
193 0.2311 0.00000
194 1.5873 0.00000
195 1.5925 0.00000
196 1.6014 0.00000
197 1.6020 0.00000
198 1.7067 0.00000
199 1.7603 0.00000
200 2.8824 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 109102.42076109015.28767************ -69.38183 9.88742 -13.51972
Hartree113262.88662113197.22685************ -52.93485 7.11304 -9.72433
E(xc) -1454.87622 -1454.91983 -1474.85330 -0.02695 0.00662 -0.01242
Local ************************232296.05581 124.84249 -17.04590 23.70770
n-local 118.15744 117.25070 15.12118 -0.63825 0.07025 -0.10689
augment 1641.64986 1641.73213 1775.45570 -0.01126 -0.05698 -0.00744
Kinetic 4725.33959 4723.22932 5045.56808 -1.92859 0.09322 -0.30433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.2958817 -49.5194806 -0.0407483 -0.0792352 0.0676635 0.0325758
in kB -31.7902872 -31.9344833 -0.0262781 -0.0510978 0.0436353 0.0210077
external PRESSURE = -21.2503495 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 -.463E+00 0.594E+02 0.181E+03 -.599E+00 -.478E+01 -.261E+01 0.652E-06 0.785E-07 -.247E-08
0.467E+02 0.267E+02 -.179E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 -.201E-06 -.137E-05 -.136E-05
0.308E+02 -.162E+02 -.132E+03 -.330E+02 0.173E+02 0.127E+03 0.218E+01 -.112E+01 0.476E+01 -.745E-06 -.190E-05 -.385E-05
-.312E+02 0.170E+02 -.194E+03 0.335E+02 -.182E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 0.872E-06 -.114E-05 -.144E-05
-.464E+02 -.271E+02 -.147E+03 0.500E+02 0.300E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 0.316E-05 -.137E-05 -.551E-05
-.801E+00 0.541E+02 -.147E+03 0.193E+00 -.587E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 0.166E-05 -.193E-05 -.536E-05
0.655E+02 -.370E+02 -.654E+03 -.657E+02 0.371E+02 0.654E+03 0.121E+00 -.778E-01 -.539E-01 0.211E-05 -.521E-05 -.955E-05
-.657E+02 0.367E+02 -.652E+03 0.657E+02 -.367E+02 0.652E+03 -.639E-01 -.123E-01 -.366E-01 0.730E-05 -.571E-05 -.151E-04
-.238E+01 -.406E+01 0.115E+04 0.238E+01 0.408E+01 -.115E+04 -.458E-01 -.347E-01 -.710E+00 0.737E-04 0.121E-04 -.164E-04
-.349E+01 -.171E+01 -.103E+04 0.349E+01 0.171E+01 0.103E+04 0.812E-02 0.261E-01 0.689E+00 0.383E-04 -.549E-05 -.248E-04
0.161E+00 -.804E+00 0.114E+04 -.175E+00 0.800E+00 -.114E+04 0.339E-02 0.909E-02 -.710E+00 0.438E-04 0.885E-04 -.113E-04
0.126E+02 0.124E+02 -.103E+04 -.126E+02 -.124E+02 0.103E+04 0.262E-02 0.210E-01 0.691E+00 0.641E-05 0.560E-04 -.417E-04
-.153E+01 -.929E+00 0.114E+04 0.152E+01 0.931E+00 -.114E+04 0.121E-01 0.127E-01 -.700E+00 0.318E-05 0.122E-05 -.465E-05
0.386E+01 0.331E+01 -.103E+04 -.387E+01 -.332E+01 0.103E+04 0.144E-01 0.302E-01 0.693E+00 -.461E-04 0.296E-05 -.269E-04
0.159E+01 0.487E+01 0.114E+04 -.159E+01 -.486E+01 -.114E+04 -.166E-01 -.293E-01 -.697E+00 0.264E-04 0.309E-04 -.324E-05
-.396E+01 0.166E+01 -.103E+04 0.395E+01 -.164E+01 0.103E+04 0.802E-02 0.676E-02 0.681E+00 0.128E-04 0.116E-03 -.199E-04
-.146E+01 0.115E+01 0.114E+04 0.147E+01 -.117E+01 -.114E+04 -.246E-01 0.205E-01 -.693E+00 0.128E-04 0.388E-04 0.250E-04
0.142E+02 0.559E+01 -.102E+04 -.142E+02 -.560E+01 0.102E+04 0.171E-01 0.214E-01 0.704E+00 -.319E-04 0.552E-05 -.367E-04
-.590E+01 -.164E+01 0.115E+04 0.588E+01 0.163E+01 -.115E+04 0.164E-01 0.122E-01 -.738E+00 0.455E-04 -.380E-04 0.232E-04
-.555E+01 -.593E+01 -.103E+04 0.555E+01 0.594E+01 0.103E+04 0.341E-01 0.585E-02 0.685E+00 -.384E-05 -.509E-04 -.116E-04
0.630E+01 0.330E+01 0.115E+04 -.630E+01 -.331E+01 -.115E+04 -.219E-01 0.164E-01 -.702E+00 -.297E-04 -.123E-04 0.119E-04
0.327E+02 0.191E+02 -.965E+03 -.328E+02 -.192E+02 0.964E+03 0.684E-01 0.659E-01 0.782E+00 -.375E-04 -.455E-04 -.357E-04
0.376E+01 -.132E+01 0.114E+04 -.376E+01 0.132E+01 -.114E+04 -.138E-01 0.113E-01 -.707E+00 -.395E-04 -.437E-04 0.236E-04
-.230E+02 -.227E+02 -.990E+03 0.231E+02 0.228E+02 0.989E+03 -.241E+00 -.228E-01 0.685E+00 0.704E-04 -.525E-04 -.792E-06
0.455E+01 -.352E+01 0.115E+04 -.454E+01 0.352E+01 -.114E+04 -.432E-01 0.117E-01 -.713E+00 -.845E-04 0.730E-06 -.209E-04
0.462E+01 -.173E+02 -.102E+04 -.464E+01 0.173E+02 0.102E+04 0.223E-01 -.163E-01 0.697E+00 -.468E-04 0.287E-04 -.358E-06
-.532E+00 0.733E+01 0.114E+04 0.545E+00 -.730E+01 -.114E+04 -.181E-01 -.732E-01 -.709E+00 -.327E-04 0.359E-04 -.289E-05
-.145E+02 0.195E+02 -.102E+04 0.145E+02 -.195E+02 0.101E+04 -.132E-01 0.579E-01 0.704E+00 -.274E-04 0.658E-04 -.354E-04
-.257E+00 -.748E+01 0.115E+04 0.270E+00 0.748E+01 -.115E+04 -.855E-02 0.758E-02 -.727E+00 0.864E-05 0.125E-04 -.385E-04
-.543E+01 -.200E+02 -.102E+04 0.544E+01 0.200E+02 0.102E+04 0.355E-02 -.973E-02 0.690E+00 0.553E-04 0.369E-04 -.366E-05
-.123E+01 0.511E+00 0.114E+04 0.124E+01 -.505E+00 -.114E+04 -.257E-01 -.145E-02 -.692E+00 -.381E-04 0.899E-04 -.160E-04
0.597E+01 0.328E+02 -.101E+04 -.598E+01 -.329E+02 0.101E+04 0.176E-01 0.662E-01 0.700E+00 0.944E-05 0.367E-05 -.499E-04
0.182E+01 0.604E+01 0.116E+04 -.183E+01 -.604E+01 -.116E+04 -.280E-02 0.128E-01 -.742E+00 0.895E-05 -.621E-04 0.272E-05
-.215E+02 0.166E+02 -.940E+03 0.215E+02 -.167E+02 0.939E+03 -.143E-01 0.990E-01 0.979E+00 0.400E-04 -.514E-04 -.317E-04
0.635E+01 -.234E+01 0.116E+04 -.634E+01 0.235E+01 -.116E+04 -.229E-01 -.159E-01 -.750E+00 -.557E-04 -.688E-04 -.961E-05
0.143E+01 -.359E+02 -.952E+03 -.146E+01 0.360E+02 0.952E+03 0.591E-01 -.570E-01 0.829E+00 0.197E-05 -.618E-04 0.639E-05
-.660E+01 0.378E+01 0.115E+04 0.660E+01 -.378E+01 -.115E+04 0.103E-02 0.208E-01 -.729E+00 0.924E-05 -.130E-04 0.121E-04
-.256E+02 0.692E+01 -.101E+04 0.256E+02 -.692E+01 0.101E+04 -.258E-01 -.334E-02 0.704E+00 0.295E-04 0.104E-04 -.268E-04
-.456E+01 -.432E+01 0.116E+04 0.455E+01 0.432E+01 -.116E+04 -.362E-03 0.140E-01 -.750E+00 0.499E-04 -.724E-04 -.652E-05
0.275E+02 -.144E+02 -.101E+04 -.276E+02 0.144E+02 0.100E+04 0.656E-01 -.280E-02 0.720E+00 -.929E-04 -.579E-04 -.904E-05
-----------------------------------------------------------------------------------------------
-.570E-01 0.248E-01 -.168E+00 -.711E-14 0.355E-13 0.682E-12 -.130E+00 0.191E+00 0.565E-01 -.550E-05 -.176E-04 -.422E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.001051 -0.050346 -0.003751
1.72877 6.34006 21.85320 0.037897 0.022649 -0.010744
2.03113 7.16226 20.31022 0.023795 -0.009497 0.064365
4.24356 5.94656 22.12675 -0.018186 0.003493 -0.027933
4.53293 6.78805 20.59062 -0.024212 -0.034571 0.044820
3.66284 5.23816 20.60634 0.015743 0.038640 0.038815
2.47115 6.93420 21.29858 -0.007581 -0.004150 0.022666
3.79557 6.18903 21.15042 0.016994 -0.005381 0.019626
0.01306 0.14913 15.29676 -0.038115 -0.018909 0.003549
1.39124 0.94103 17.64826 0.013933 0.023963 -0.000256
-1.37117 2.53756 15.29929 -0.006265 0.000003 -0.003174
0.00842 3.33205 17.65104 0.000865 0.006763 -0.002170
2.77153 0.14588 15.29781 0.009733 0.009203 0.012508
4.15107 0.94029 17.64688 0.010570 0.013515 -0.004121
1.39177 2.54106 15.30561 -0.012220 -0.023328 -0.012878
8.29549 3.33238 17.64795 0.005015 0.013006 -0.001928
-2.75023 4.92788 15.30074 -0.012418 -0.006679 -0.003743
-1.37291 5.72409 17.65226 0.006749 0.002959 -0.001270
-4.13239 7.31973 15.29942 -0.001636 -0.003065 -0.024497
-2.75245 8.11809 17.64872 0.042459 0.005398 0.006769
0.00955 4.92841 15.30336 -0.017572 -0.002946 -0.010796
1.38665 5.72441 17.64269 0.004277 0.009127 -0.005897
-1.37081 7.32007 15.30708 -0.010755 0.001992 -0.014510
5.55029 8.11839 17.64166 -0.102849 0.000495 -0.011297
5.53538 0.14579 15.30123 -0.024424 0.010490 0.001659
6.91300 0.94317 17.64831 0.005211 0.006714 -0.006260
4.15322 2.54264 15.30349 -0.000389 -0.047205 -0.004522
5.53544 3.32993 17.64989 0.006388 0.001170 -0.005466
8.29592 0.14587 15.30019 0.008446 0.004258 -0.007552
9.67740 0.94184 17.64497 0.010331 -0.004050 -0.008454
6.91567 2.53771 15.29897 -0.007562 -0.001403 0.000662
2.77125 3.33022 17.65221 0.005090 -0.006552 -0.004213
2.77098 4.92932 15.30266 -0.001476 0.004150 -0.005887
4.15504 5.72195 17.64030 0.017899 0.018494 -0.012634
1.38983 7.32268 15.29934 -0.002134 -0.013778 -0.014914
2.76857 8.11886 17.63985 0.035965 0.011674 -0.014849
5.53441 4.92754 15.30211 0.004609 0.011986 -0.011333
6.91766 5.72515 17.64668 0.016065 -0.008028 0.003811
4.15288 7.32129 15.29832 0.001396 0.009966 0.021403
0.00686 8.11846 17.64888 -0.010588 0.009780 -0.005605
-----------------------------------------------------------------------------------
total drift: -0.187255 0.216211 -0.111736
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2585515198 eV
energy without entropy= -216.1589697593 energy(sigma->0) = -216.20876064
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.207 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 0.209 7.206 7.779
19 0.365 0.208 7.206 7.779
20 0.366 0.210 7.204 7.780
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 7.207 7.780
25 0.364 0.208 7.206 7.778
26 0.365 0.209 7.206 7.779
27 0.365 0.208 7.206 7.779
28 0.365 0.208 7.206 7.779
29 0.365 0.209 7.205 7.778
30 0.364 0.208 7.206 7.778
31 0.365 0.208 7.205 7.778
32 0.364 0.208 7.207 7.780
33 0.365 0.209 7.205 7.779
34 0.362 0.208 7.209 7.779
35 0.365 0.208 7.206 7.779
36 0.363 0.208 7.209 7.780
37 0.365 0.209 7.205 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 1903384. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16897. 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): 991.918
User time (sec): 986.503
System time (sec): 5.415
Elapsed time (sec): 992.298
Maximum memory used (kb): 2938460.
Average memory used (kb): N/A
Minor page faults: 338695
Major page faults: 0
Voluntary context switches: 10226