vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.14 22:46:12
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- 20 2.76 32 2.76 10 2.76 28 2.76 26 2.76 40 2.77 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 2.77 23 2.84 17 2.84
21 2.84
19 0.008 0.765 0.651- 23 2.76 37 2.76 39 2.76 17 2.76 13 2.76 9 2.76 24 2.83 38 2.84
20 2.84
20 0.175 0.849 0.751- 14 2.76 24 2.76 10 2.76 38 2.76 18 2.76 40 2.77 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- 40 2.76 18 2.76 12 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 20 2.83 18 2.84
40 2.84
24 0.925 0.849 0.751- 10 2.76 20 2.76 30 2.76 38 2.76 34 2.77 36 2.77 19 2.83 39 2.84
9 2.84
25 0.509 0.015 0.651- 35 2.76 29 2.76 31 2.76 23 2.76 13 2.76 27 2.77 26 2.84 14 2.84
40 2.84
26 0.675 0.099 0.751- 40 2.76 28 2.76 16 2.76 36 2.76 14 2.76 30 2.76 25 2.84 29 2.84
31 2.84
27 0.509 0.266 0.651- 37 2.76 33 2.76 15 2.76 31 2.76 13 2.77 25 2.77 28 2.83 32 2.84
14 2.84
28 0.675 0.348 0.751- 26 2.76 16 2.76 14 2.76 34 2.76 32 2.76 38 2.77 27 2.83 31 2.84
37 2.84
29 0.759 0.015 0.651- 25 2.76 11 2.76 31 2.76 35 2.76 39 2.76 9 2.76 36 2.83 30 2.84
26 2.84
30 0.925 0.098 0.751- 12 2.76 16 2.76 10 2.76 24 2.76 36 2.76 26 2.76 29 2.84 11 2.84
9 2.84
31 0.759 0.265 0.651- 37 2.76 11 2.76 17 2.76 29 2.76 25 2.76 27 2.76 16 2.84 28 2.84
26 2.84
32 0.425 0.348 0.751- 10 2.76 14 2.76 12 2.76 34 2.76 28 2.76 22 2.77 15 2.83 27 2.84
33 2.84
33 0.508 0.515 0.651- 15 2.76 27 2.76 21 2.76 39 2.76 35 2.76 37 2.76 34 2.83 22 2.83
32 2.84
34 0.675 0.598 0.750- 28 2.76 38 2.76 32 2.76 24 2.77 22 2.77 36 2.77 37 2.83 33 2.83
39 2.84
35 0.508 0.765 0.651- 25 2.76 23 2.76 29 2.76 39 2.76 33 2.76 21 2.76 36 2.83 40 2.83
22 2.84
36 0.675 0.849 0.750- 40 2.75 26 2.76 30 2.76 22 2.76 24 2.77 34 2.77 35 2.83 29 2.83
39 2.83
37 0.758 0.515 0.651- 27 2.76 31 2.76 19 2.76 17 2.76 33 2.76 39 2.76 34 2.83 38 2.84
28 2.84
38 0.925 0.598 0.751- 18 2.76 20 2.76 16 2.76 34 2.76 24 2.76 28 2.77 17 2.84 37 2.84
19 2.84
39 0.759 0.765 0.651- 29 2.76 19 2.76 33 2.76 35 2.76 37 2.76 9 2.77 36 2.83 24 2.84
34 2.84
40 0.426 0.849 0.751- 36 2.75 26 2.76 22 2.76 14 2.77 18 2.77 20 2.77 35 2.83 25 2.84
23 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
0.675133560 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
0.426251090 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
0.67513356 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
0.42625109 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 5.72195006 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
0.02185817 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 : 1640
total energy-change (2. order) :-0.2163533E+03 (-0.1737566E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9316135 magnetization
Broyden mixing:
rms(total) = 0.25543E+00 rms(broyden)= 0.25543E+00
rms(prec ) = 0.30873E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115021.94184946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63006117
PAW double counting = 28299.79594293 -27477.09421925
entropy T*S EENTRO = -0.10218977
eigenvalues EBANDS = -1751.32614574
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35333447 eV
energy without entropy = -216.25114470 energy(sigma->0) = -216.30223959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9111558E+00 (-0.2215512E+00)
number of electron 334.0000009 magnetization
augmentation part 99.8693863 magnetization
Broyden mixing:
rms(total) = 0.11021E+01 rms(broyden)= 0.11021E+01
rms(prec ) = 0.12949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1764
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.42385557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61733798
PAW double counting = 28301.31485973 -27478.61842600
entropy T*S EENTRO = -0.08864802
eigenvalues EBANDS = -1751.75082405
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.26449028 eV
energy without entropy = -217.17584226 energy(sigma->0) = -217.22016627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.9470295E+00 (-0.2693683E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9456273 magnetization
Broyden mixing:
rms(total) = 0.22172E+00 rms(broyden)= 0.22171E+00
rms(prec ) = 0.25148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1971
0.1971 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115021.80660256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61101266
PAW double counting = 28303.49983483 -27480.82240916
entropy T*S EENTRO = -0.09262055
eigenvalues EBANDS = -1751.39174162
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.31746076 eV
energy without entropy = -216.22484021 energy(sigma->0) = -216.27115048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5177253E-01 (-0.1372121E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9365142 magnetization
Broyden mixing:
rms(total) = 0.11495E+00 rms(broyden)= 0.11495E+00
rms(prec ) = 0.12966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2477
0.2920 0.2920 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.05773709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61374895
PAW double counting = 28304.58429927 -27481.93415950
entropy T*S EENTRO = -0.09749286
eigenvalues EBANDS = -1751.05941264
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26568822 eV
energy without entropy = -216.16819537 energy(sigma->0) = -216.21694180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5549000E-02 (-0.9461268E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9357690 magnetization
Broyden mixing:
rms(total) = 0.16340E+00 rms(broyden)= 0.16340E+00
rms(prec ) = 0.19029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2883
0.5452 0.3171 0.1729 0.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115021.96537998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61819263
PAW double counting = 28304.48199623 -27481.81860386
entropy T*S EENTRO = -0.09398792
eigenvalues EBANDS = -1751.17851997
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27123722 eV
energy without entropy = -216.17724931 energy(sigma->0) = -216.22424327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.9426170E-02 (-0.5292513E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9348066 magnetization
Broyden mixing:
rms(total) = 0.71972E-01 rms(broyden)= 0.71971E-01
rms(prec ) = 0.81920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3074
0.5175 0.5175 0.1973 0.1973 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.13333275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62269029
PAW double counting = 28303.87405268 -27481.19725032
entropy T*S EENTRO = -0.09910227
eigenvalues EBANDS = -1751.01393434
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26181105 eV
energy without entropy = -216.16270879 energy(sigma->0) = -216.21225992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2782994E-02 (-0.8646600E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9341960 magnetization
Broyden mixing:
rms(total) = 0.35278E-01 rms(broyden)= 0.35278E-01
rms(prec ) = 0.38714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5125
1.1451 1.1451 0.2945 0.1994 0.1822 0.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.15215367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62520670
PAW double counting = 28303.28062635 -27480.59587063
entropy T*S EENTRO = -0.09956788
eigenvalues EBANDS = -1751.00233457
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25902806 eV
energy without entropy = -216.15946018 energy(sigma->0) = -216.20924412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1002220E-03 (-0.4347226E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9333299 magnetization
Broyden mixing:
rms(total) = 0.29083E-01 rms(broyden)= 0.29083E-01
rms(prec ) = 0.32079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
1.7378 0.9435 0.3076 0.3076 0.1929 0.1840 0.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.26384382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63049379
PAW double counting = 28301.34460703 -27478.64349764
entropy T*S EENTRO = -0.09978792
eigenvalues EBANDS = -1750.91216536
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25912828 eV
energy without entropy = -216.15934036 energy(sigma->0) = -216.20923432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.7146358E-03 (-0.1882504E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9331511 magnetization
Broyden mixing:
rms(total) = 0.10639E-01 rms(broyden)= 0.10639E-01
rms(prec ) = 0.11600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
1.9513 0.9348 0.8287 0.1086 0.3131 0.1853 0.1920 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.29603385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63196328
PAW double counting = 28300.57733581 -27477.87122665
entropy T*S EENTRO = -0.09985083
eigenvalues EBANDS = -1750.88566705
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25841365 eV
energy without entropy = -216.15856281 energy(sigma->0) = -216.20848823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1149755E-04 (-0.5691066E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333535 magnetization
Broyden mixing:
rms(total) = 0.96102E-02 rms(broyden)= 0.96101E-02
rms(prec ) = 0.10648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
2.1849 1.0695 0.9754 0.3202 0.3202 0.1086 0.1860 0.1908 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.29962808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63213172
PAW double counting = 28299.90492113 -27477.19764310
entropy T*S EENTRO = -0.09983863
eigenvalues EBANDS = -1750.88343384
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25842514 eV
energy without entropy = -216.15858651 energy(sigma->0) = -216.20850583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.4200635E-04 (-0.2770861E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9334642 magnetization
Broyden mixing:
rms(total) = 0.61914E-02 rms(broyden)= 0.61913E-02
rms(prec ) = 0.70139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
2.3113 1.1297 1.0089 0.4534 0.3559 0.1086 0.1858 0.1909 0.2605 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.31188632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63230405
PAW double counting = 28299.46083007 -27476.75269289
entropy T*S EENTRO = -0.09981199
eigenvalues EBANDS = -1750.87219170
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25838314 eV
energy without entropy = -216.15857114 energy(sigma->0) = -216.20847714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.8714534E-05 (-0.1055310E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9334257 magnetization
Broyden mixing:
rms(total) = 0.48115E-02 rms(broyden)= 0.48113E-02
rms(prec ) = 0.54609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
2.4433 1.1401 1.1401 0.7210 0.3470 0.1086 0.2833 0.2748 0.1874 0.1874
0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.32582499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63246422
PAW double counting = 28299.28467662 -27476.57615426
entropy T*S EENTRO = -0.09981919
eigenvalues EBANDS = -1750.85878247
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25837442 eV
energy without entropy = -216.15855523 energy(sigma->0) = -216.20846483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1288887E-04 (-0.3575335E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9333506 magnetization
Broyden mixing:
rms(total) = 0.18634E-02 rms(broyden)= 0.18631E-02
rms(prec ) = 0.20580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6280
2.4685 1.1814 1.1814 0.7476 0.3622 0.3622 0.3058 0.1086 0.2521 0.1852
0.1907 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.34262652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63264608
PAW double counting = 28299.13549774 -27476.42670156
entropy T*S EENTRO = -0.09980557
eigenvalues EBANDS = -1750.84243735
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25836154 eV
energy without entropy = -216.15855596 energy(sigma->0) = -216.20845875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1194785E-06 (-0.8023276E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9333291 magnetization
Broyden mixing:
rms(total) = 0.88734E-03 rms(broyden)= 0.88678E-03
rms(prec ) = 0.98968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
2.4645 1.3538 1.0892 0.7547 0.7547 0.3938 0.1086 0.3132 0.2837 0.2627
0.1923 0.1870 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.34793441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63270925
PAW double counting = 28299.06915909 -27476.36040656
entropy T*S EENTRO = -0.09980493
eigenvalues EBANDS = -1750.83714975
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25836165 eV
energy without entropy = -216.15855673 energy(sigma->0) = -216.20845919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.4304587E-05 (-0.2113888E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9333381 magnetization
Broyden mixing:
rms(total) = 0.67108E-03 rms(broyden)= 0.67035E-03
rms(prec ) = 0.74609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6456
2.4614 1.5485 1.0105 1.0105 0.7686 0.3937 0.1086 0.3189 0.3189 0.2791
0.2527 0.1856 0.1904 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.35219879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63275300
PAW double counting = 28298.97557715 -27476.26703326
entropy T*S EENTRO = -0.09980194
eigenvalues EBANDS = -1750.83272778
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25836596 eV
energy without entropy = -216.15856402 energy(sigma->0) = -216.20846499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.3547990E-05 (-0.8672099E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333436 magnetization
Broyden mixing:
rms(total) = 0.37525E-03 rms(broyden)= 0.37395E-03
rms(prec ) = 0.43295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6851
2.4515 1.8942 1.0901 1.0901 0.7715 0.7715 0.3944 0.1086 0.3278 0.2945
0.2577 0.2577 0.1860 0.1915 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.35604701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63280447
PAW double counting = 28298.90348012 -27476.19507242
entropy T*S EENTRO = -0.09980174
eigenvalues EBANDS = -1750.82879858
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25836951 eV
energy without entropy = -216.15856777 energy(sigma->0) = -216.20846864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.5903825E-05 (-0.5226034E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333460 magnetization
Broyden mixing:
rms(total) = 0.38338E-03 rms(broyden)= 0.38210E-03
rms(prec ) = 0.44393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.4466 2.3408 1.1904 1.0708 0.8469 0.8469 0.1086 0.3825 0.3118 0.3118
0.1859 0.1910 0.1893 0.2760 0.2671 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.36291510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63289991
PAW double counting = 28298.81541560 -27476.10715281
entropy T*S EENTRO = -0.09980202
eigenvalues EBANDS = -1750.82188664
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25837541 eV
energy without entropy = -216.15857340 energy(sigma->0) = -216.20847440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.4290156E-05 (-0.3653430E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333452 magnetization
Broyden mixing:
rms(total) = 0.21792E-03 rms(broyden)= 0.21568E-03
rms(prec ) = 0.25845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7006
2.5554 2.4593 1.2679 0.9599 0.9599 0.8125 0.4351 0.4351 0.1086 0.3323
0.2960 0.2666 0.2537 0.1860 0.1886 0.1916 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.36871109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63297875
PAW double counting = 28298.75834396 -27476.05017378
entropy T*S EENTRO = -0.09980212
eigenvalues EBANDS = -1750.81608107
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25837970 eV
energy without entropy = -216.15857758 energy(sigma->0) = -216.20847864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2726054E-05 (-0.1740862E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333423 magnetization
Broyden mixing:
rms(total) = 0.14376E-03 rms(broyden)= 0.14033E-03
rms(prec ) = 0.17082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
2.8826 2.4474 1.3638 1.0334 1.0334 0.8058 0.8058 0.4050 0.1086 0.3294
0.3040 0.3040 0.2582 0.2582 0.1859 0.1914 0.1896 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.37268590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63302457
PAW double counting = 28298.73846212 -27476.03032905
entropy T*S EENTRO = -0.09980242
eigenvalues EBANDS = -1750.81211739
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25838243 eV
energy without entropy = -216.15858000 energy(sigma->0) = -216.20848121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.3968660E-05 (-0.1584528E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333371 magnetization
Broyden mixing:
rms(total) = 0.95534E-04 rms(broyden)= 0.90294E-04
rms(prec ) = 0.11378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
3.0467 2.4490 1.4224 1.1231 1.1231 0.8331 0.8331 0.6467 0.4171 0.1086
0.3326 0.3139 0.2903 0.2607 0.2532 0.1859 0.1890 0.1916 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.37884462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63308625
PAW double counting = 28298.72506270 -27476.01696657
entropy T*S EENTRO = -0.09980223
eigenvalues EBANDS = -1750.80598758
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25838640 eV
energy without entropy = -216.15858417 energy(sigma->0) = -216.20848528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3410449E-05 (-0.1111097E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333344 magnetization
Broyden mixing:
rms(total) = 0.10534E-03 rms(broyden)= 0.10061E-03
rms(prec ) = 0.11836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
3.5138 2.4634 1.8417 1.3207 1.0104 0.9059 0.9059 0.7397 0.1086 0.4136
0.3266 0.3102 0.3102 0.2938 0.2570 0.2570 0.1860 0.1889 0.1915 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.38420250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63313171
PAW double counting = 28298.72816457 -27476.02009061
entropy T*S EENTRO = -0.09980213
eigenvalues EBANDS = -1750.80065649
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25838981 eV
energy without entropy = -216.15858768 energy(sigma->0) = -216.20848874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3119105E-05 (-0.1168787E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333318 magnetization
Broyden mixing:
rms(total) = 0.81301E-04 rms(broyden)= 0.75075E-04
rms(prec ) = 0.87953E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8038
3.9081 2.4760 2.0357 1.3475 0.9474 0.9474 0.8601 0.7824 0.5637 0.4112
0.1086 0.3422 0.3211 0.2920 0.2661 0.2588 0.2540 0.1859 0.1890 0.1910
0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.38995398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63317902
PAW double counting = 28298.73206481 -27476.02401116
entropy T*S EENTRO = -0.09980200
eigenvalues EBANDS = -1750.79493526
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25839293 eV
energy without entropy = -216.15859093 energy(sigma->0) = -216.20849193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1402619E-05 (-0.4288365E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333305 magnetization
Broyden mixing:
rms(total) = 0.78477E-04 rms(broyden)= 0.72008E-04
rms(prec ) = 0.83370E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8239
4.3868 2.4963 2.2012 1.3662 1.0338 1.0338 0.8301 0.8301 0.7184 0.4126
0.1086 0.3344 0.3152 0.2933 0.2933 0.2568 0.2568 0.1860 0.1887 0.1910
0.1910 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.39281220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63320180
PAW double counting = 28298.73426676 -27476.02621601
entropy T*S EENTRO = -0.09980198
eigenvalues EBANDS = -1750.79209834
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25839433 eV
energy without entropy = -216.15859235 energy(sigma->0) = -216.20849334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1084332E-05 (-0.3202061E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333293 magnetization
Broyden mixing:
rms(total) = 0.49698E-04 rms(broyden)= 0.38683E-04
rms(prec ) = 0.44771E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8547
4.7716 2.5463 2.3114 1.4379 1.1372 1.1372 0.8468 0.8468 0.6994 0.6994
0.4107 0.1086 0.3380 0.3239 0.2970 0.2848 0.2596 0.2543 0.1859 0.1915
0.1915 0.1889 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.39530678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63321979
PAW double counting = 28298.73630732 -27476.02825480
entropy T*S EENTRO = -0.09980230
eigenvalues EBANDS = -1750.78962430
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25839541 eV
energy without entropy = -216.15859311 energy(sigma->0) = -216.20849426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.9872783E-06 (-0.2605500E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333279 magnetization
Broyden mixing:
rms(total) = 0.42021E-04 rms(broyden)= 0.28147E-04
rms(prec ) = 0.32329E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8772
5.1821 2.6573 2.3887 1.6239 1.2022 1.2022 0.8847 0.8847 0.7403 0.7403
0.1086 0.4105 0.3405 0.3168 0.3065 0.3065 0.2933 0.2580 0.2555 0.1859
0.1889 0.1917 0.1916 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.39782076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323494
PAW double counting = 28298.73762637 -27476.02956501
entropy T*S EENTRO = -0.09980239
eigenvalues EBANDS = -1750.78713519
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25839640 eV
energy without entropy = -216.15859401 energy(sigma->0) = -216.20849521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6204282E-06 (-0.1786106E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333266 magnetization
Broyden mixing:
rms(total) = 0.35951E-04 rms(broyden)= 0.17858E-04
rms(prec ) = 0.21403E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9003
5.5407 2.8654 2.4445 1.7932 1.2574 1.1476 0.9009 0.9009 0.7496 0.7496
0.6501 0.4118 0.1086 0.3371 0.3246 0.3026 0.2905 0.2546 0.2591 0.2707
0.1859 0.1889 0.1906 0.1920 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.39973689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324512
PAW double counting = 28298.73780125 -27476.02973197
entropy T*S EENTRO = -0.09980266
eigenvalues EBANDS = -1750.78523752
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25839702 eV
energy without entropy = -216.15859436 energy(sigma->0) = -216.20849569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4180110E-06 (-0.1277502E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333255 magnetization
Broyden mixing:
rms(total) = 0.33474E-04 rms(broyden)= 0.12125E-04
rms(prec ) = 0.14603E-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
5.7612 3.0259 2.4563 1.8379 1.2655 1.1393 0.9150 0.9150 0.7950 0.7950
0.7123 0.1086 0.4114 0.3478 0.3254 0.3254 0.3075 0.2925 0.2552 0.2583
0.2667 0.1859 0.1889 0.1917 0.1912 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.40135156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63325198
PAW double counting = 28298.73726487 -27476.02918990
entropy T*S EENTRO = -0.09980265
eigenvalues EBANDS = -1750.78363584
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25839744 eV
energy without entropy = -216.15859479 energy(sigma->0) = -216.20849611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1868575E-06 (-0.6573863E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333248 magnetization
Broyden mixing:
rms(total) = 0.32884E-04 rms(broyden)= 0.10383E-04
rms(prec ) = 0.12663E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9069
5.9252 3.1699 2.4664 1.8799 1.3249 1.0305 1.0305 0.8444 0.8444 0.8723
0.7292 0.6041 0.4119 0.1086 0.3366 0.3266 0.3121 0.2910 0.2793 0.2587
0.2552 0.2350 0.1859 0.1889 0.1918 0.1912 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.40222528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63325480
PAW double counting = 28298.73661650 -27476.02854020
entropy T*S EENTRO = -0.09980273
eigenvalues EBANDS = -1750.78276637
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25839762 eV
energy without entropy = -216.15859490 energy(sigma->0) = -216.20849626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1548397E-06 (-0.4644010E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333244 magnetization
Broyden mixing:
rms(total) = 0.32745E-04 rms(broyden)= 0.99362E-05
rms(prec ) = 0.11767E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9292
6.1588 3.4064 2.4861 2.0515 1.5045 1.1779 1.1779 0.8742 0.8742 0.7744
0.7744 0.7207 0.4119 0.1086 0.3433 0.3340 0.3206 0.2929 0.2929 0.2742
0.2585 0.2547 0.1859 0.1889 0.1908 0.1914 0.1921 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.40298974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63325670
PAW double counting = 28298.73552845 -27476.02745243
entropy T*S EENTRO = -0.09980272
eigenvalues EBANDS = -1750.78200368
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25839778 eV
energy without entropy = -216.15859506 energy(sigma->0) = -216.20849642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1547342E-06 (-0.4131189E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333241 magnetization
Broyden mixing:
rms(total) = 0.31696E-04 rms(broyden)= 0.55773E-05
rms(prec ) = 0.66303E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
6.3264 3.5392 2.4991 2.1881 1.6332 1.2001 1.2001 0.8876 0.8876 0.7789
0.7789 0.7246 0.5136 0.1086 0.4113 0.3515 0.3316 0.3253 0.2959 0.2885
0.2550 0.2590 0.2612 0.1859 0.1889 0.1901 0.1911 0.1918 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.40387901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63325854
PAW double counting = 28298.73377652 -27476.02570240
entropy T*S EENTRO = -0.09980272
eigenvalues EBANDS = -1750.78111452
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25839793 eV
energy without entropy = -216.15859522 energy(sigma->0) = -216.20849658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8154529E-07 (-0.2064412E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333241 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.37724223
-Hartree energ DENC = -115022.40439927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63325952
PAW double counting = 28298.73265948 -27476.02458810
entropy T*S EENTRO = -0.09980271
eigenvalues EBANDS = -1750.78059258
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25839802 eV
energy without entropy = -216.15859531 energy(sigma->0) = -216.20849666
--------------------------------------------------------------------------------------------------------
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 -38.3413 2 -38.3430 3 -38.3503 4 -38.3760 5 -38.3597
6 -38.3724 7 -55.0343 8 -55.0576 9 -75.8920 10 -75.9030
11 -75.8979 12 -75.8976 13 -75.8901 14 -75.9017 15 -75.9052
16 -75.9032 17 -75.8983 18 -75.8931 19 -75.8944 20 -75.8941
21 -75.9036 22 -75.9010 23 -75.9020 24 -75.8958 25 -75.8945
26 -75.9025 27 -75.8986 28 -75.8954 29 -75.8994 30 -75.9002
31 -75.8969 32 -75.8896 33 -75.9055 34 -75.9040 35 -75.8993
36 -75.9076 37 -75.9029 38 -75.8966 39 -75.8964 40 -75.8970
E-fermi : -2.2439 XC(G=0): -3.6438 alpha+bet : -3.3746
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -15.3765 2.00000
2 -11.8559 2.00000
3 -10.5635 2.00000
4 -9.0344 2.00000
5 -8.7791 2.00000
6 -8.7706 2.00000
7 -8.7684 2.00000
8 -8.7644 2.00000
9 -8.7643 2.00000
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149 -2.8166 2.00000
150 -2.7829 2.00000
151 -2.7819 2.00000
152 -2.7598 2.00000
153 -2.7544 2.00000
154 -2.6761 2.00000
155 -2.6740 2.00000
156 -2.5869 2.00000
157 -2.5857 2.00000
158 -2.5770 2.00000
159 -2.5596 2.00000
160 -2.5245 2.00000
161 -2.5234 2.00000
162 -2.4742 2.00000
163 -2.4706 2.00000
164 -2.4705 2.00000
165 -2.4695 2.00000
166 -2.3084 1.93173
167 -2.3068 1.92455
168 -2.2343 0.78647
169 -2.2328 0.75387
170 -2.2257 0.60740
171 -2.2230 0.55505
172 -2.1578 0.01488
173 -2.1560 0.01290
174 -2.1541 0.01109
175 -2.1538 0.01082
176 -2.0285 0.00000
177 -2.0243 0.00000
178 -2.0235 0.00000
179 -2.0203 0.00000
180 -1.9210 0.00000
181 -1.9057 0.00000
182 -0.7757 0.00000
183 -0.7722 0.00000
184 -0.7633 0.00000
185 -0.7616 0.00000
186 -0.5603 0.00000
187 -0.5497 0.00000
188 0.1256 0.00000
189 0.1272 0.00000
190 0.1296 0.00000
191 0.1315 0.00000
192 0.2019 0.00000
193 0.2298 0.00000
194 1.5879 0.00000
195 1.5920 0.00000
196 1.6006 0.00000
197 1.6023 0.00000
198 1.7071 0.00000
199 1.7600 0.00000
200 2.8787 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 109101.11014109015.42993************ -69.65551 8.97307 -13.23634
Hartree113261.75419113197.41839************ -53.18078 6.34481 -9.47205
E(xc) -1454.87562 -1454.91927 -1474.85319 -0.02703 0.00632 -0.01248
Local ************************232292.22856 125.36112 -15.36664 23.16735
n-local 118.15243 117.24522 15.11511 -0.63950 0.06976 -0.10716
augment 1641.64921 1641.72940 1775.46144 -0.01023 -0.05615 -0.00455
Kinetic 4725.33589 4723.22291 5045.57918 -1.92615 0.09580 -0.30076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.3010054 -49.5240249 -0.0374207 -0.0780846 0.0669804 0.0340045
in kB -31.7935914 -31.9374138 -0.0241322 -0.0503558 0.0431948 0.0219290
external PRESSURE = -21.2517125 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 -.466E+00 0.594E+02 0.181E+03 -.599E+00 -.478E+01 -.261E+01 0.152E-06 0.248E-06 0.118E-05
0.467E+02 0.267E+02 -.180E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 -.619E-06 -.407E-06 0.190E-05
0.308E+02 -.162E+02 -.132E+03 -.330E+02 0.173E+02 0.128E+03 0.218E+01 -.112E+01 0.476E+01 0.906E-06 -.461E-06 0.549E-06
-.312E+02 0.170E+02 -.194E+03 0.335E+02 -.182E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 -.828E-07 0.471E-06 0.954E-06
-.464E+02 -.270E+02 -.147E+03 0.501E+02 0.299E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 -.249E-05 -.352E-06 0.275E-05
-.815E+00 0.541E+02 -.147E+03 0.207E+00 -.588E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 -.718E-06 0.201E-05 0.218E-05
0.656E+02 -.370E+02 -.654E+03 -.657E+02 0.370E+02 0.654E+03 0.121E+00 -.781E-01 -.530E-01 0.198E-06 0.335E-06 0.699E-05
-.657E+02 0.368E+02 -.652E+03 0.658E+02 -.368E+02 0.652E+03 -.640E-01 -.117E-01 -.362E-01 -.251E-06 0.322E-06 0.694E-05
-.349E+01 -.406E+01 0.115E+04 0.350E+01 0.408E+01 -.115E+04 -.493E-01 -.348E-01 -.710E+00 -.102E-03 0.130E-04 -.289E-04
-.400E+01 -.142E+00 -.103E+04 0.401E+01 0.142E+00 0.103E+04 -.122E-01 0.929E-02 0.687E+00 -.583E-04 0.282E-04 0.158E-04
0.504E-01 -.108E+01 0.114E+04 -.648E-01 0.108E+01 -.114E+04 0.467E-02 0.881E-02 -.712E+00 -.305E-04 0.214E-04 -.908E-05
0.126E+02 0.124E+02 -.103E+04 -.126E+02 -.124E+02 0.103E+04 0.304E-02 0.210E-01 0.691E+00 -.338E-04 0.618E-04 -.222E-04
-.153E+01 -.356E+00 0.114E+04 0.152E+01 0.351E+00 -.114E+04 0.121E-01 0.121E-01 -.709E+00 0.151E-04 0.182E-04 -.477E-04
0.435E+01 0.488E+01 -.103E+04 -.437E+01 -.490E+01 0.103E+04 0.345E-01 0.136E-01 0.692E+00 0.638E-04 0.272E-04 0.874E-05
0.148E+01 0.515E+01 0.114E+04 -.148E+01 -.513E+01 -.114E+04 -.152E-01 -.292E-01 -.695E+00 -.496E-04 0.891E-04 -.261E-04
-.396E+01 0.107E+01 -.103E+04 0.395E+01 -.109E+01 0.103E+04 0.796E-02 0.209E-01 0.680E+00 0.178E-04 -.989E-05 -.305E-04
-.146E+01 0.691E+00 0.114E+04 0.147E+01 -.710E+00 -.114E+04 -.246E-01 0.181E-01 -.695E+00 0.217E-04 -.748E-04 -.645E-05
0.146E+02 0.403E+01 -.102E+04 -.147E+02 -.404E+01 0.102E+04 0.381E-01 0.335E-01 0.707E+00 0.506E-04 -.499E-04 -.846E-05
-.643E+01 -.210E+01 0.115E+04 0.642E+01 0.209E+01 -.115E+04 0.260E-02 0.228E-01 -.723E+00 -.591E-04 -.570E-04 -.183E-04
-.552E+01 -.593E+01 -.103E+04 0.552E+01 0.594E+01 0.103E+04 0.312E-01 0.108E-01 0.699E+00 0.845E-05 -.600E-04 0.325E-04
0.668E+01 0.330E+01 0.115E+04 -.669E+01 -.331E+01 -.115E+04 -.188E-01 0.162E-01 -.702E+00 0.184E-04 -.928E-05 0.397E-05
0.332E+02 0.207E+02 -.965E+03 -.333E+02 -.207E+02 0.964E+03 0.898E-01 0.534E-01 0.778E+00 0.265E-04 0.242E-04 -.147E-04
0.428E+01 -.179E+01 0.114E+04 -.429E+01 0.178E+01 -.114E+04 -.973E-04 0.218E-01 -.692E+00 0.781E-04 -.625E-04 -.140E-04
-.294E+02 -.229E+02 -.989E+03 0.294E+02 0.229E+02 0.989E+03 -.152E-01 -.164E-01 0.690E+00 -.105E-03 -.482E-04 0.168E-04
0.566E+01 -.351E+01 0.115E+04 -.566E+01 0.352E+01 -.114E+04 -.396E-01 0.114E-01 -.713E+00 0.919E-04 0.491E-06 -.268E-04
0.512E+01 -.189E+02 -.102E+04 -.516E+01 0.189E+02 0.102E+04 0.426E-01 -.834E-04 0.697E+00 0.483E-04 -.177E-04 -.178E-04
-.421E+00 0.761E+01 0.114E+04 0.434E+00 -.757E+01 -.114E+04 -.194E-01 -.731E-01 -.707E+00 0.464E-04 0.796E-04 -.252E-04
-.145E+02 0.195E+02 -.102E+04 0.145E+02 -.195E+02 0.101E+04 -.136E-01 0.581E-01 0.704E+00 0.121E-04 0.505E-04 -.214E-04
-.254E+00 -.805E+01 0.115E+04 0.267E+00 0.806E+01 -.115E+04 -.853E-02 0.822E-02 -.718E+00 -.414E-05 -.594E-05 -.103E-04
-.592E+01 -.215E+02 -.102E+04 0.594E+01 0.216E+02 0.102E+04 -.166E-01 0.670E-02 0.691E+00 -.528E-04 0.102E-05 -.171E-04
-.111E+01 0.235E+00 0.114E+04 0.113E+01 -.230E+00 -.114E+04 -.271E-01 -.169E-02 -.695E+00 0.329E-04 0.750E-05 -.123E-04
0.597E+01 0.334E+02 -.101E+04 -.598E+01 -.334E+02 0.101E+04 0.174E-01 0.520E-01 0.701E+00 0.532E-05 0.119E-03 -.390E-05
0.183E+01 0.649E+01 0.116E+04 -.183E+01 -.650E+01 -.116E+04 -.271E-02 0.154E-01 -.739E+00 0.801E-06 0.494E-04 0.149E-04
-.220E+02 0.182E+02 -.940E+03 0.220E+02 -.183E+02 0.939E+03 -.354E-01 0.865E-01 0.976E+00 -.404E-04 0.160E-04 -.129E-04
0.689E+01 -.188E+01 0.116E+04 -.688E+01 0.189E+01 -.116E+04 -.943E-02 -.263E-01 -.764E+00 0.464E-04 -.228E-04 0.164E-04
0.139E+01 -.359E+02 -.952E+03 -.141E+01 0.360E+02 0.952E+03 0.631E-01 -.616E-01 0.815E+00 -.122E-04 -.446E-04 -.391E-05
-.698E+01 0.378E+01 0.115E+04 0.698E+01 -.378E+01 -.115E+04 -.210E-02 0.208E-01 -.729E+00 -.394E-04 -.185E-04 0.141E-06
-.261E+02 0.535E+01 -.101E+04 0.261E+02 -.535E+01 0.101E+04 -.473E-01 0.910E-02 0.707E+00 -.357E-04 -.448E-04 -.177E-05
-.507E+01 -.386E+01 0.116E+04 0.508E+01 0.386E+01 -.116E+04 -.143E-01 0.364E-02 -.764E+00 -.644E-04 -.274E-04 0.170E-04
0.340E+02 -.145E+02 -.100E+04 -.340E+02 0.146E+02 0.100E+04 -.160E+00 -.906E-02 0.721E+00 0.831E-04 -.529E-04 0.703E-05
-----------------------------------------------------------------------------------------------
-.575E-01 0.264E-01 -.168E+00 0.213E-13 0.195E-12 -.341E-12 -.130E+00 0.191E+00 0.634E-01 -.229E-04 0.271E-05 -.223E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.001045 -0.050354 -0.003913
1.72877 6.34006 21.85320 0.038002 0.022595 -0.010830
2.03113 7.16226 20.31022 0.023899 -0.009646 0.064970
4.24356 5.94656 22.12675 -0.018174 0.003600 -0.028037
4.53293 6.78805 20.59062 -0.024028 -0.034569 0.044581
3.66284 5.23816 20.60634 0.015841 0.038756 0.038597
2.47115 6.93420 21.29858 -0.007767 -0.004354 0.022697
3.79557 6.18903 21.15042 0.016375 -0.005558 0.019708
0.01306 0.14913 15.29676 -0.029174 -0.018943 0.003413
1.39124 0.94103 17.64826 0.007629 0.003802 -0.005832
-1.37117 2.53756 15.29929 -0.005082 -0.001079 -0.003444
0.00842 3.33205 17.65104 0.000971 0.006517 -0.002350
2.77153 0.14588 15.29781 0.009693 0.001715 0.018605
4.15107 0.94029 17.64688 0.016597 -0.006051 -0.009658
1.39177 2.54106 15.30561 -0.010975 -0.022237 -0.012766
8.29549 3.33238 17.64795 0.005087 -0.000710 -0.003763
-2.75023 4.92788 15.30074 -0.012296 -0.006542 -0.002885
-1.37291 5.72409 17.65226 0.012216 0.018842 -0.009766
-4.13239 7.31973 15.29942 -0.006139 0.005122 -0.002599
-2.75245 8.11809 17.64872 0.038876 0.008067 -0.015342
0.00955 4.92841 15.30336 -0.020756 -0.003057 -0.011038
1.38665 5.72441 17.64269 0.010585 -0.007267 0.002249
-1.37081 7.32007 15.30708 -0.006384 0.010239 0.007017
5.53529 8.11839 17.64166 -0.001982 0.007946 -0.006365
5.53538 0.14579 15.30123 -0.033327 0.010442 0.001453
6.91300 0.94317 17.64831 0.011499 0.026126 -0.001242
4.15322 2.54264 15.30349 -0.001464 -0.046211 -0.004534
5.53544 3.32993 17.64989 0.006306 0.001548 -0.005724
8.29592 0.14587 15.30019 0.008318 0.011864 -0.013974
9.67740 0.94184 17.64497 0.004104 0.015099 -0.003508
6.91567 2.53771 15.29897 -0.008821 -0.002506 0.000227
2.77125 3.33022 17.65221 0.004974 0.007390 -0.002814
2.77098 4.92932 15.30266 -0.001516 0.004092 -0.007140
4.15504 5.72195 17.64030 0.012071 0.002591 -0.004795
1.38983 7.32268 15.29934 0.002265 -0.022067 -0.036867
2.76857 8.11886 17.63985 0.041590 0.009073 0.006402
5.53441 4.92754 15.30211 0.007653 0.011902 -0.011407
6.91766 5.72515 17.64668 0.010276 0.008428 -0.005002
4.15288 7.32129 15.29832 -0.003048 0.001695 -0.000193
0.02186 8.11846 17.64888 -0.112848 0.003703 -0.004127
-----------------------------------------------------------------------------------
total drift: -0.187227 0.217469 -0.104867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2583980160 eV
energy without entropy= -216.1585953053 energy(sigma->0) = -216.20849666
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.778
15 0.365 0.209 7.205 7.779
16 0.365 0.209 7.205 7.779
17 0.365 0.209 7.205 7.779
18 0.364 0.208 7.206 7.779
19 0.364 0.208 7.206 7.778
20 0.364 0.208 7.206 7.778
21 0.365 0.209 7.205 7.779
22 0.364 0.209 7.208 7.781
23 0.365 0.209 7.205 7.778
24 0.365 0.208 7.207 7.780
25 0.364 0.208 7.206 7.778
26 0.365 0.209 7.205 7.779
27 0.365 0.208 7.205 7.779
28 0.365 0.208 7.206 7.779
29 0.365 0.209 7.206 7.779
30 0.365 0.209 7.205 7.779
31 0.365 0.208 7.205 7.778
32 0.364 0.208 7.207 7.780
33 0.365 0.209 7.205 7.779
34 0.363 0.208 7.208 7.779
35 0.365 0.209 7.206 7.780
36 0.364 0.209 7.208 7.782
37 0.365 0.209 7.205 7.779
38 0.365 0.208 7.206 7.779
39 0.364 0.208 7.206 7.778
40 0.365 0.208 7.207 7.780
--------------------------------------------------
tot 14.00 9.67 230.64 254.31
total amount of memory used by VASP MPI-rank0 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): 949.435
User time (sec): 943.776
System time (sec): 5.659
Elapsed time (sec): 949.768
Maximum memory used (kb): 2956832.
Average memory used (kb): N/A
Minor page faults: 326191
Major page faults: 0
Voluntary context switches: 9846