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 22:37:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 520.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 5
EDIFF = 1.0e-07
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 100
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.32 0.77 1.30
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Pt 04Feb2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 11.63, 23.26] = [ 37.87,151.49] Ry
Optimized for a Real-space Cutoff 1.14 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 11.629 19.460 0.27E-03 0.65E-03 0.17E-06
0 8 11.629 12.209 0.25E-03 0.62E-03 0.16E-06
1 7 11.629 4.655 0.29E-03 0.85E-04 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 11.56, 23.12] = [ 37.43,149.72] Ry
Optimized for a Real-space Cutoff 1.04 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 11.561 115.676 0.20E-03 0.60E-03 0.21E-06
0 7 11.561 87.132 0.20E-03 0.59E-03 0.21E-06
1 7 11.561 4.429 0.23E-03 0.35E-03 0.15E-06
1 7 11.561 2.733 0.18E-03 0.25E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 14.36
optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry
Optimized for a Real-space Cutoff 1.45 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 11.633 66.195 0.39E-03 0.88E-04 0.25E-06
2 9 11.633 64.643 0.39E-03 0.88E-04 0.25E-06
0 10 11.633 95.520 0.13E-03 0.10E-04 0.16E-06
0 10 11.633 63.403 0.12E-03 0.10E-04 0.16E-06
1 10 11.633 19.961 0.25E-03 0.48E-03 0.25E-06
1 10 11.633 13.289 0.21E-03 0.40E-03 0.21E-06
PAW_PBE H 15Jun2001 :
energy of atom 1 EATOM= -12.4884
kinetic energy error for atom= 0.0014 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0071 (will be added to EATOM!!)
PAW_PBE Pt 04Feb2005 :
energy of atom 3 EATOM= -729.1176
kinetic energy error for atom= 0.0032 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.648 0.825 0.929- 7 1.10
2 0.488 0.663 0.930- 7 1.10
3 0.558 0.749 0.864- 7 1.11
4 0.695 0.622 0.941- 8 1.10
5 0.765 0.709 0.876- 8 1.10
6 0.605 0.547 0.877- 8 1.10
7 0.586 0.725 0.906- 1 1.10 2 1.10 3 1.11 8 1.53
8 0.667 0.647 0.900- 4 1.10 5 1.10 6 1.10 7 1.53
9 0.009 0.016 0.651- 13 2.76 11 2.76 15 2.76 29 2.76 19 2.76 39 2.77 24 2.84 30 2.84
10 2.84
10 0.175 0.098 0.751- 32 2.76 24 2.76 14 2.76 20 2.76 30 2.76 12 2.76 15 2.84 9 2.84
13 2.84
11 0.008 0.265 0.651- 17 2.76 9 2.76 31 2.76 21 2.76 29 2.76 15 2.76 30 2.84 16 2.84
12 2.84
12 0.175 0.348 0.751- 30 2.76 16 2.76 22 2.76 10 2.76 18 2.76 32 2.76 15 2.84 21 2.84
11 2.84
13 0.258 0.015 0.651- 9 2.76 19 2.76 23 2.76 25 2.76 15 2.76 27 2.77 14 2.84 10 2.84
20 2.84
14 0.425 0.098 0.751- 40 2.75 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 2.78 23 2.84 17 2.84
21 2.84
19 0.008 0.765 0.651- 23 2.76 37 2.76 39 2.76 17 2.76 13 2.76 9 2.76 24 2.83 38 2.84
20 2.84
20 0.175 0.849 0.751- 40 2.76 14 2.76 24 2.76 10 2.76 38 2.76 18 2.76 23 2.83 19 2.84
13 2.84
21 0.258 0.515 0.651- 15 2.76 17 2.76 11 2.76 23 2.76 33 2.76 35 2.76 22 2.83 12 2.84
18 2.84
22 0.425 0.598 0.751- 18 2.76 12 2.76 36 2.76 32 2.77 34 2.77 40 2.78 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 40 2.84
18 2.84
24 0.925 0.849 0.751- 10 2.76 20 2.76 30 2.76 38 2.76 34 2.77 36 2.77 19 2.83 39 2.84
9 2.84
25 0.509 0.015 0.651- 35 2.76 29 2.76 31 2.76 23 2.76 13 2.76 27 2.77 40 2.83 26 2.84
14 2.84
26 0.675 0.099 0.751- 40 2.75 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 22 2.84
40 2.84
36 0.675 0.849 0.750- 26 2.76 40 2.76 30 2.76 22 2.76 24 2.77 34 2.77 35 2.83 29 2.83
39 2.83
37 0.758 0.515 0.651- 27 2.76 31 2.76 19 2.76 17 2.76 33 2.76 39 2.76 34 2.83 38 2.84
28 2.84
38 0.925 0.598 0.751- 18 2.76 20 2.76 16 2.76 34 2.76 24 2.76 28 2.77 17 2.84 37 2.84
19 2.84
39 0.759 0.765 0.651- 29 2.76 19 2.76 33 2.76 35 2.76 37 2.76 9 2.77 36 2.83 24 2.84
34 2.84
40 0.426 0.850 0.751- 14 2.75 26 2.75 20 2.76 36 2.76 22 2.78 18 2.78 25 2.83 23 2.84
35 2.84
LATTYP: Found a hexagonal cell.
ALAT = 11.0476000000
C/A-ratio = 2.1276114269
Lattice vectors:
A1 = ( 11.0476000000, 0.0000000000, 0.0000000000)
A2 = ( -5.5238000000, 9.5675022500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.5050000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2484.4300
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
position of ions in fractional coordinates (direct lattice)
0.647762760 0.824920960 0.928509920
0.487816530 0.662666390 0.929725510
0.558153890 0.748603150 0.864080770
0.694884590 0.621537750 0.941363430
0.765053980 0.709490480 0.876010370
0.605298610 0.547494890 0.876678800
0.586064870 0.724765770 0.906129550
0.667004990 0.646880380 0.899826620
0.008976210 0.015587260 0.650787440
0.175109510 0.098356850 0.750830060
0.008498700 0.265226500 0.650895010
0.174896170 0.348267910 0.750948410
0.258495600 0.015247690 0.650832350
0.424884100 0.098279840 0.750771500
0.258776030 0.265592430 0.651163850
0.925037570 0.348302320 0.750816730
0.008588110 0.515064030 0.650956650
0.174870130 0.598284780 0.751000380
0.008477960 0.765061560 0.650900720
0.175108150 0.848506380 0.750849730
0.258424410 0.515119600 0.651068240
0.424674810 0.598318300 0.750593230
0.258466700 0.765097280 0.651226500
0.925308920 0.848537990 0.750549400
0.508667170 0.015237720 0.650977760
0.675036940 0.098580550 0.750832000
0.508817190 0.265757900 0.651073990
0.675076060 0.348045600 0.750899410
0.758548190 0.015246630 0.650933630
0.925193700 0.098441200 0.750690180
0.758610210 0.265242890 0.650881710
0.424884350 0.348076370 0.750998130
0.508428890 0.515214800 0.651038330
0.675133560 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
0.425677090 0.850113090 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
0.42567709 0.85011309 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
0.00685553 8.13345890 17.64887945
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 66969
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 66796
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 66796
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 66796
maximum and minimum number of plane-waves per node : 66969 66796
maximum number of plane-waves: 66969
maximum index in each direction:
IXMAX= 20 IYMAX= 20 IZMAX= 43
IXMIN= -21 IYMIN= -21 IZMIN= -43
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 84 to avoid them
WARNING: aliasing errors must be expected set NGZ to 180 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1903385. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16898. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 87
(NGX =128 NGY =128 NGZ =280)
gives a total of 146247 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2845
Maximum index for augmentation-charges 108530 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.131
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2163536E+03 (-0.1725727E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9318106 magnetization
Broyden mixing:
rms(total) = 0.25648E+00 rms(broyden)= 0.25648E+00
rms(prec ) = 0.30995E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.71377824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63002439
PAW double counting = 28299.80888865 -27477.10749080
entropy T*S EENTRO = -0.10377843
eigenvalues EBANDS = -1750.91221881
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35362966 eV
energy without entropy = -216.24985122 energy(sigma->0) = -216.30174044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.9199135E+00 (-0.2208162E+00)
number of electron 334.0000009 magnetization
augmentation part 99.8728785 magnetization
Broyden mixing:
rms(total) = 0.10993E+01 rms(broyden)= 0.10993E+01
rms(prec ) = 0.12915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1776
0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.74296722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63401545
PAW double counting = 28301.58520341 -27478.88994873
entropy T*S EENTRO = -0.09213870
eigenvalues EBANDS = -1751.81243100
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.27354320 eV
energy without entropy = -217.18140450 energy(sigma->0) = -217.22747385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9576310E+00 (-0.2255851E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9458234 magnetization
Broyden mixing:
rms(total) = 0.22599E+00 rms(broyden)= 0.22599E+00
rms(prec ) = 0.25648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1931
0.1931 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.39815069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61594504
PAW double counting = 28303.85698538 -27481.17865822
entropy T*S EENTRO = -0.09071905
eigenvalues EBANDS = -1751.16603828
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.31591223 eV
energy without entropy = -216.22519318 energy(sigma->0) = -216.27055270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.4988867E-01 (-0.1255423E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9364130 magnetization
Broyden mixing:
rms(total) = 0.11463E+00 rms(broyden)= 0.11463E+00
rms(prec ) = 0.12938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2469
0.2922 0.2922 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.61999539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61867774
PAW double counting = 28304.82483074 -27482.17519034
entropy T*S EENTRO = -0.09700462
eigenvalues EBANDS = -1750.86206527
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26602356 eV
energy without entropy = -216.16901894 energy(sigma->0) = -216.21752125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5568746E-02 (-0.9074547E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9357182 magnetization
Broyden mixing:
rms(total) = 0.16457E+00 rms(broyden)= 0.16457E+00
rms(prec ) = 0.19144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2862
0.5500 0.3050 0.1720 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.50109052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62308587
PAW double counting = 28304.64627295 -27481.98272403
entropy T*S EENTRO = -0.09344385
eigenvalues EBANDS = -1751.00841632
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27159231 eV
energy without entropy = -216.17814846 energy(sigma->0) = -216.22487038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.9833814E-02 (-0.5127279E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9347049 magnetization
Broyden mixing:
rms(total) = 0.69313E-01 rms(broyden)= 0.69313E-01
rms(prec ) = 0.78582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3092
0.5232 0.5232 0.1957 0.1957 0.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.63951077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62684700
PAW double counting = 28303.99129671 -27481.31469741
entropy T*S EENTRO = -0.09888428
eigenvalues EBANDS = -1750.87153334
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26175849 eV
energy without entropy = -216.16287422 energy(sigma->0) = -216.21231636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2577984E-02 (-0.7748284E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9340978 magnetization
Broyden mixing:
rms(total) = 0.34782E-01 rms(broyden)= 0.34782E-01
rms(prec ) = 0.38206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5098
1.1369 1.1369 0.2929 0.2011 0.1820 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.64001832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62908743
PAW double counting = 28303.35503703 -27480.67046030
entropy T*S EENTRO = -0.09921629
eigenvalues EBANDS = -1750.87833363
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25918051 eV
energy without entropy = -216.15996422 energy(sigma->0) = -216.20957237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1163177E-03 (-0.3776644E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9332518 magnetization
Broyden mixing:
rms(total) = 0.29225E-01 rms(broyden)= 0.29225E-01
rms(prec ) = 0.32451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5396
1.7266 0.9476 0.3082 0.3082 0.1937 0.1841 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.72312672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63305130
PAW double counting = 28301.21702351 -27478.51627446
entropy T*S EENTRO = -0.09969611
eigenvalues EBANDS = -1750.81499793
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25929683 eV
energy without entropy = -216.15960072 energy(sigma->0) = -216.20944877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.6999292E-03 (-0.1740161E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9330674 magnetization
Broyden mixing:
rms(total) = 0.11786E-01 rms(broyden)= 0.11786E-01
rms(prec ) = 0.13074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5747
1.9128 0.9202 0.7030 0.3158 0.1089 0.1850 0.1931 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.74446302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63412760
PAW double counting = 28300.36852710 -27477.66262394
entropy T*S EENTRO = -0.09962981
eigenvalues EBANDS = -1750.79925841
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25859690 eV
energy without entropy = -216.15896709 energy(sigma->0) = -216.20878199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2727784E-04 (-0.6308797E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9331717 magnetization
Broyden mixing:
rms(total) = 0.12025E-01 rms(broyden)= 0.12025E-01
rms(prec ) = 0.13638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
2.1320 0.9985 0.9985 0.3035 0.3035 0.1089 0.1867 0.1901 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.74697672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63392107
PAW double counting = 28299.85095611 -27477.14403967
entropy T*S EENTRO = -0.09964789
eigenvalues EBANDS = -1750.79756065
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25862418 eV
energy without entropy = -216.15897628 energy(sigma->0) = -216.20880023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5539518E-04 (-0.3608010E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333474 magnetization
Broyden mixing:
rms(total) = 0.74719E-02 rms(broyden)= 0.74718E-02
rms(prec ) = 0.83933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6114
2.3010 1.0714 1.0569 0.3712 0.3712 0.1089 0.2582 0.1863 0.1890 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.75339241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63364393
PAW double counting = 28299.38986940 -27476.68226827
entropy T*S EENTRO = -0.09965892
eigenvalues EBANDS = -1750.79148609
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25856878 eV
energy without entropy = -216.15890986 energy(sigma->0) = -216.20873932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2486332E-04 (-0.1305584E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333670 magnetization
Broyden mixing:
rms(total) = 0.39356E-02 rms(broyden)= 0.39355E-02
rms(prec ) = 0.43591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.4328 1.1402 1.1402 0.7026 0.3619 0.1089 0.2846 0.2720 0.1950 0.1859
0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.76347618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63361780
PAW double counting = 28299.17965102 -27476.47163181
entropy T*S EENTRO = -0.09962401
eigenvalues EBANDS = -1750.78180432
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854392 eV
energy without entropy = -216.15891990 energy(sigma->0) = -216.20873191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.2616278E-05 (-0.3814753E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9332910 magnetization
Broyden mixing:
rms(total) = 0.19725E-02 rms(broyden)= 0.19722E-02
rms(prec ) = 0.21683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
2.4684 1.1890 1.1890 0.7518 0.3590 0.3590 0.1089 0.3022 0.2520 0.1854
0.1923 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77697382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63362908
PAW double counting = 28299.04982699 -27476.34163714
entropy T*S EENTRO = -0.09962117
eigenvalues EBANDS = -1750.76848883
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854130 eV
energy without entropy = -216.15892013 energy(sigma->0) = -216.20873072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1510209E-05 (-0.8841084E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332574 magnetization
Broyden mixing:
rms(total) = 0.82585E-03 rms(broyden)= 0.82525E-03
rms(prec ) = 0.92537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6348
2.4633 1.3090 1.1303 0.7043 0.7043 0.4113 0.1089 0.3133 0.2767 0.2641
0.1940 0.1863 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.78018853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63361076
PAW double counting = 28298.99621405 -27476.28806174
entropy T*S EENTRO = -0.09961893
eigenvalues EBANDS = -1750.76522200
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854281 eV
energy without entropy = -216.15892389 energy(sigma->0) = -216.20873335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5962891E-05 (-0.2176671E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332653 magnetization
Broyden mixing:
rms(total) = 0.80935E-03 rms(broyden)= 0.80875E-03
rms(prec ) = 0.92024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.4603 1.5100 0.9979 0.9979 0.7828 0.4006 0.1089 0.3093 0.2932 0.2676
0.1855 0.1919 0.1887 0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77937722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63355649
PAW double counting = 28298.93362238 -27476.22566105
entropy T*S EENTRO = -0.09961388
eigenvalues EBANDS = -1750.76579908
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25854877 eV
energy without entropy = -216.15893490 energy(sigma->0) = -216.20874184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.5307698E-05 (-0.1110888E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332753 magnetization
Broyden mixing:
rms(total) = 0.44360E-03 rms(broyden)= 0.44250E-03
rms(prec ) = 0.51340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6471
2.4582 1.7002 1.0580 1.0580 0.7602 0.5177 0.4058 0.1089 0.3304 0.2874
0.2565 0.1861 0.1861 0.1963 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77859360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63350187
PAW double counting = 28298.87553775 -27476.16773539
entropy T*S EENTRO = -0.09961520
eigenvalues EBANDS = -1750.76637308
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25855408 eV
energy without entropy = -216.15893888 energy(sigma->0) = -216.20874648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.5523576E-05 (-0.6331709E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332831 magnetization
Broyden mixing:
rms(total) = 0.34997E-03 rms(broyden)= 0.34857E-03
rms(prec ) = 0.40559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6984
2.4454 2.3493 1.1358 1.1358 0.8430 0.8430 0.3963 0.1089 0.3151 0.3018
0.2825 0.2603 0.1944 0.1858 0.1883 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77786236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63346436
PAW double counting = 28298.82699345 -27476.11929681
entropy T*S EENTRO = -0.09961370
eigenvalues EBANDS = -1750.76696813
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25855961 eV
energy without entropy = -216.15894591 energy(sigma->0) = -216.20875276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.9175958E-05 (-0.7562993E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332867 magnetization
Broyden mixing:
rms(total) = 0.20839E-03 rms(broyden)= 0.20604E-03
rms(prec ) = 0.24348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
2.5802 2.4317 1.2752 0.9679 0.9679 0.8065 0.4164 0.4164 0.1089 0.3385
0.2921 0.2684 0.2544 0.1862 0.1862 0.1933 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77688564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63340353
PAW double counting = 28298.75596492 -27476.04840876
entropy T*S EENTRO = -0.09961468
eigenvalues EBANDS = -1750.76775172
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25856878 eV
energy without entropy = -216.15895410 energy(sigma->0) = -216.20876144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.3556870E-05 (-0.2154348E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332865 magnetization
Broyden mixing:
rms(total) = 0.13418E-03 rms(broyden)= 0.13050E-03
rms(prec ) = 0.16290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
2.8885 2.4425 1.3611 1.0495 1.0495 0.8170 0.8170 0.4083 0.1089 0.3277
0.3108 0.3003 0.2582 0.2582 0.1936 0.1865 0.1865 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77657437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63338067
PAW double counting = 28298.74163427 -27476.03410587
entropy T*S EENTRO = -0.09961448
eigenvalues EBANDS = -1750.76801615
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25857234 eV
energy without entropy = -216.15895786 energy(sigma->0) = -216.20876510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.5286733E-05 (-0.2788207E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332842 magnetization
Broyden mixing:
rms(total) = 0.98738E-04 rms(broyden)= 0.93679E-04
rms(prec ) = 0.11859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
3.0072 2.4463 1.3924 1.1151 1.1151 0.8169 0.8169 0.5347 0.4222 0.1089
0.3377 0.3171 0.2845 0.2618 0.2539 0.1937 0.1865 0.1865 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77589830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63334531
PAW double counting = 28298.73486480 -27476.02735856
entropy T*S EENTRO = -0.09961440
eigenvalues EBANDS = -1750.76864005
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25857762 eV
energy without entropy = -216.15896323 energy(sigma->0) = -216.20877042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3085708E-05 (-0.1288575E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332846 magnetization
Broyden mixing:
rms(total) = 0.13826E-03 rms(broyden)= 0.13469E-03
rms(prec ) = 0.16045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7833
3.5023 2.4545 1.8757 1.2997 1.0372 0.9060 0.9060 0.7458 0.4134 0.1089
0.3319 0.3153 0.2889 0.2625 0.2540 0.1936 0.1864 0.1864 0.1895 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77505954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63332341
PAW double counting = 28298.73928985 -27476.03178676
entropy T*S EENTRO = -0.09961450
eigenvalues EBANDS = -1750.76945675
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25858071 eV
energy without entropy = -216.15896621 energy(sigma->0) = -216.20877346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.4116402E-05 (-0.2555444E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332856 magnetization
Broyden mixing:
rms(total) = 0.82487E-04 rms(broyden)= 0.76358E-04
rms(prec ) = 0.88285E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
3.8953 2.4735 2.0683 1.3378 0.9392 0.9392 0.9183 0.7715 0.4713 0.4080
0.1089 0.3437 0.3221 0.2881 0.2594 0.2567 0.1935 0.1868 0.1868 0.1881
0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77352919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63328983
PAW double counting = 28298.74796639 -27476.04046358
entropy T*S EENTRO = -0.09961378
eigenvalues EBANDS = -1750.77095808
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25858483 eV
energy without entropy = -216.15897105 energy(sigma->0) = -216.20877794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1451146E-05 (-0.5809250E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332865 magnetization
Broyden mixing:
rms(total) = 0.64835E-04 rms(broyden)= 0.56835E-04
rms(prec ) = 0.65451E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8367
4.4845 2.5117 2.2301 1.3870 1.0634 1.0634 0.8497 0.8497 0.7367 0.4122
0.1089 0.3352 0.3080 0.3080 0.2962 0.2583 0.2583 0.1864 0.1864 0.1938
0.1902 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77266196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63327888
PAW double counting = 28298.75210124 -27476.04459089
entropy T*S EENTRO = -0.09961372
eigenvalues EBANDS = -1750.77182342
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25858628 eV
energy without entropy = -216.15897256 energy(sigma->0) = -216.20877942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1403318E-05 (-0.5761592E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332876 magnetization
Broyden mixing:
rms(total) = 0.49410E-04 rms(broyden)= 0.38314E-04
rms(prec ) = 0.43969E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8607
4.8590 2.5735 2.3192 1.4574 1.1376 1.1376 0.8545 0.8545 0.6878 0.6878
0.4113 0.1089 0.3392 0.3234 0.2956 0.2851 0.2609 0.2553 0.1865 0.1865
0.1936 0.1893 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77148343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63327027
PAW double counting = 28298.75681229 -27476.04928562
entropy T*S EENTRO = -0.09961372
eigenvalues EBANDS = -1750.77301107
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25858768 eV
energy without entropy = -216.15897396 energy(sigma->0) = -216.20878082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.8201096E-06 (-0.2441088E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332878 magnetization
Broyden mixing:
rms(total) = 0.40741E-04 rms(broyden)= 0.26200E-04
rms(prec ) = 0.30357E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8960
5.4001 2.6796 2.3912 1.7080 1.2032 1.2032 0.9026 0.9026 0.7724 0.7724
0.4112 0.1089 0.3385 0.3253 0.3253 0.3089 0.2890 0.2595 0.2560 0.1937
0.1865 0.1865 0.1894 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.77058150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63326715
PAW double counting = 28298.75966193 -27476.05211871
entropy T*S EENTRO = -0.09961384
eigenvalues EBANDS = -1750.77392711
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25858850 eV
energy without entropy = -216.15897466 energy(sigma->0) = -216.20878158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.6352020E-06 (-0.2686638E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332879 magnetization
Broyden mixing:
rms(total) = 0.34976E-04 rms(broyden)= 0.15810E-04
rms(prec ) = 0.18793E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
5.6658 2.8732 2.4393 1.7744 1.2034 1.2034 0.9159 0.9159 0.7735 0.7735
0.5063 0.4128 0.1089 0.3436 0.3293 0.3127 0.2885 0.2700 0.2605 0.2561
0.1865 0.1865 0.1937 0.1894 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.76965039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63326556
PAW double counting = 28298.76134523 -27476.05378468
entropy T*S EENTRO = -0.09961404
eigenvalues EBANDS = -1750.77487440
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25858914 eV
energy without entropy = -216.15897510 energy(sigma->0) = -216.20878212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2689267E-06 (-0.8216246E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332879 magnetization
Broyden mixing:
rms(total) = 0.33309E-04 rms(broyden)= 0.11666E-04
rms(prec ) = 0.14144E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
5.8732 3.0474 2.4565 1.8199 1.2004 1.2004 0.9422 0.9422 0.8089 0.8089
0.7221 0.4116 0.1089 0.3638 0.3339 0.3186 0.3089 0.2883 0.2600 0.2555
0.2476 0.1865 0.1865 0.1937 0.1894 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.76913146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63326455
PAW double counting = 28298.76247530 -27476.05490595
entropy T*S EENTRO = -0.09961407
eigenvalues EBANDS = -1750.77540135
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25858941 eV
energy without entropy = -216.15897534 energy(sigma->0) = -216.20878237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1898079E-06 (-0.6397873E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332878 magnetization
Broyden mixing:
rms(total) = 0.33118E-04 rms(broyden)= 0.11108E-04
rms(prec ) = 0.13276E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9117
6.0299 3.1847 2.4678 1.8986 1.3204 1.0730 1.0730 0.8728 0.8728 0.8628
0.7782 0.4251 0.4189 0.1089 0.3438 0.3330 0.3196 0.2879 0.2712 0.2606
0.2564 0.1865 0.1865 0.1937 0.1894 0.1909 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.76866990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63326362
PAW double counting = 28298.76277319 -27476.05519842
entropy T*S EENTRO = -0.09961404
eigenvalues EBANDS = -1750.77586763
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25858960 eV
energy without entropy = -216.15897556 energy(sigma->0) = -216.20878258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1259687E-06 (-0.3858505E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332877 magnetization
Broyden mixing:
rms(total) = 0.32156E-04 rms(broyden)= 0.77842E-05
rms(prec ) = 0.93056E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
6.2634 3.3987 2.4895 2.0599 1.5000 1.1951 1.1951 0.8861 0.8861 0.8003
0.8003 0.7139 0.1089 0.4129 0.3885 0.3366 0.3207 0.3023 0.2889 0.2560
0.2596 0.2718 0.1865 0.1865 0.1894 0.1910 0.1937 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.76829827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63326264
PAW double counting = 28298.76255400 -27476.05497650
entropy T*S EENTRO = -0.09961403
eigenvalues EBANDS = -1750.77624115
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25858972 eV
energy without entropy = -216.15897569 energy(sigma->0) = -216.20878271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1306726E-06 (-0.4336338E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332878 magnetization
Broyden mixing:
rms(total) = 0.31767E-04 rms(broyden)= 0.59810E-05
rms(prec ) = 0.69686E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
6.4436 3.4804 2.5054 2.2049 1.6677 1.2113 1.2113 0.9067 0.9067 0.8243
0.8243 0.7447 0.1089 0.4127 0.3915 0.3538 0.3365 0.3239 0.2901 0.2870
0.2558 0.2595 0.2653 0.1865 0.1865 0.1894 0.1937 0.1908 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.76779287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63326102
PAW double counting = 28298.76180320 -27476.05422508
entropy T*S EENTRO = -0.09961401
eigenvalues EBANDS = -1750.77674570
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25858985 eV
energy without entropy = -216.15897584 energy(sigma->0) = -216.20878285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.6112532E-07 (-0.1769807E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332878 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73690017
-Hartree energ DENC = -115021.76750290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63325983
PAW double counting = 28298.76125465 -27476.05367785
entropy T*S EENTRO = -0.09961397
eigenvalues EBANDS = -1750.77703325
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25858991 eV
energy without entropy = -216.15897594 energy(sigma->0) = -216.20878293
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.5201 0.6991 1.2059
(the norm of the test charge is 1.0000)
1 -38.3414 2 -38.3431 3 -38.3502 4 -38.3759 5 -38.3597
6 -38.3724 7 -55.0345 8 -55.0576 9 -75.8915 10 -75.9034
11 -75.8986 12 -75.8973 13 -75.8877 14 -75.9137 15 -75.9050
16 -75.9029 17 -75.8980 18 -75.8902 19 -75.8947 20 -75.9026
21 -75.9054 22 -75.8887 23 -75.9027 24 -75.8961 25 -75.8968
26 -75.9061 27 -75.8990 28 -75.8957 29 -75.9000 30 -75.9000
31 -75.8968 32 -75.8897 33 -75.9053 34 -75.9036 35 -75.8964
36 -75.8984 37 -75.9029 38 -75.8967 39 -75.8963 40 -75.8972
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 -15.3766 2.00000
2 -11.8559 2.00000
3 -10.5634 2.00000
4 -9.0344 2.00000
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144 -2.8859 2.00000
145 -2.8853 2.00000
146 -2.8236 2.00000
147 -2.8191 2.00000
148 -2.8169 2.00000
149 -2.8159 2.00000
150 -2.7830 2.00000
151 -2.7822 2.00000
152 -2.7590 2.00000
153 -2.7563 2.00000
154 -2.6757 2.00000
155 -2.6737 2.00000
156 -2.5873 2.00000
157 -2.5867 2.00000
158 -2.5778 2.00000
159 -2.5584 2.00000
160 -2.5249 2.00000
161 -2.5221 2.00000
162 -2.4729 2.00000
163 -2.4714 2.00000
164 -2.4698 2.00000
165 -2.4684 2.00000
166 -2.3085 1.93250
167 -2.3050 1.91631
168 -2.2360 0.82334
169 -2.2325 0.74699
170 -2.2255 0.60321
171 -2.2218 0.53186
172 -2.1572 0.01416
173 -2.1566 0.01350
174 -2.1552 0.01215
175 -2.1538 0.01086
176 -2.0258 0.00000
177 -2.0256 0.00000
178 -2.0238 0.00000
179 -2.0216 0.00000
180 -1.9208 0.00000
181 -1.9051 0.00000
182 -0.7771 0.00000
183 -0.7717 0.00000
184 -0.7646 0.00000
185 -0.7604 0.00000
186 -0.5594 0.00000
187 -0.5503 0.00000
188 0.1248 0.00000
189 0.1275 0.00000
190 0.1292 0.00000
191 0.1328 0.00000
192 0.2005 0.00000
193 0.2302 0.00000
194 1.5870 0.00000
195 1.5924 0.00000
196 1.6005 0.00000
197 1.6023 0.00000
198 1.7078 0.00000
199 1.7603 0.00000
200 2.8820 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-2.298 -3.951 0.002 0.001 0.000
-3.951 -6.709 0.005 0.003 0.001
0.002 0.005 -0.345 0.002 0.001
0.001 0.003 0.002 -0.348 0.000
0.000 0.001 0.001 0.000 -0.349
total augmentation occupancy for first ion, spin component: 1
3.341 -0.558 -0.370 -0.203 -0.047
-0.558 0.111 0.064 0.035 0.008
-0.370 0.064 0.043 0.019 0.004
-0.203 0.035 0.019 0.019 0.002
-0.047 0.008 0.004 0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 416.42684 416.42684 416.42684
Ewald 109100.90683109016.46059************ -69.43399 8.68518 -13.60644
Hartree113261.77264113198.05900************ -53.21719 6.32543 -10.01178
E(xc) -1454.87772 -1454.91790 -1474.85322 -0.02505 0.00413 -0.01041
Local ************************232295.00116 125.23112 -15.15615 24.17332
n-local 118.15900 117.25534 15.12376 -0.63600 0.08321 -0.11860
augment 1641.67030 1641.71048 1775.45773 -0.02742 -0.03240 -0.02849
Kinetic 4725.38488 4723.18020 5045.57233 -1.97133 0.14778 -0.35215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.2915966 -49.5179883 -0.0339644 -0.0798481 0.0571891 0.0454472
in kB -31.7875238 -31.9335209 -0.0219032 -0.0514930 0.0368805 0.0293083
external PRESSURE = -21.2476493 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 -.470E+00 0.594E+02 0.181E+03 -.599E+00 -.478E+01 -.261E+01 0.419E-06 0.131E-05 -.196E-05
0.467E+02 0.267E+02 -.179E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 -.576E-07 0.641E-06 0.292E-06
0.308E+02 -.162E+02 -.132E+03 -.330E+02 0.173E+02 0.127E+03 0.218E+01 -.112E+01 0.476E+01 0.596E-06 0.252E-05 -.232E-05
-.312E+02 0.170E+02 -.194E+03 0.335E+02 -.182E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 0.144E-05 0.476E-06 -.104E-06
-.464E+02 -.270E+02 -.147E+03 0.501E+02 0.299E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 0.181E-05 0.101E-05 -.347E-05
-.792E+00 0.541E+02 -.147E+03 0.184E+00 -.587E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 0.213E-05 -.149E-05 -.381E-05
0.656E+02 -.370E+02 -.654E+03 -.658E+02 0.370E+02 0.654E+03 0.121E+00 -.778E-01 -.538E-01 0.908E-06 0.627E-05 -.631E-05
-.657E+02 0.368E+02 -.652E+03 0.657E+02 -.368E+02 0.652E+03 -.638E-01 -.117E-01 -.358E-01 0.576E-05 0.156E-05 -.906E-05
-.323E+01 -.405E+01 0.115E+04 0.325E+01 0.407E+01 -.115E+04 -.461E-01 -.346E-01 -.710E+00 0.771E-05 -.527E-04 0.994E-05
-.343E+01 -.447E+00 -.103E+04 0.344E+01 0.451E+00 0.103E+04 -.105E-01 0.807E-02 0.692E+00 0.231E-04 -.414E-04 -.127E-04
-.105E-01 -.115E+01 0.114E+04 -.441E-02 0.115E+01 -.114E+04 0.385E-02 0.804E-02 -.712E+00 -.292E-04 -.656E-04 -.586E-05
0.125E+02 0.119E+02 -.103E+04 -.125E+02 -.119E+02 0.103E+04 0.312E-02 0.192E-01 0.688E+00 0.133E-04 -.524E-04 0.173E-04
-.100E+01 -.547E+00 0.114E+04 0.989E+00 0.545E+00 -.114E+04 0.971E-02 0.140E-01 -.702E+00 0.382E-05 -.819E-05 0.135E-04
0.556E+01 0.213E+01 -.103E+04 -.557E+01 -.216E+01 0.103E+04 0.187E-02 0.695E-01 0.683E+00 0.220E-04 0.100E-04 -.626E-05
0.165E+01 0.484E+01 0.114E+04 -.165E+01 -.483E+01 -.114E+04 -.134E-01 -.328E-01 -.695E+00 0.526E-04 -.607E-04 -.522E-07
-.420E+01 0.977E+00 -.103E+04 0.418E+01 -.999E+00 0.103E+04 0.995E-02 0.271E-01 0.681E+00 -.826E-04 -.393E-04 0.128E-04
-.163E+01 0.749E+00 0.114E+04 0.164E+01 -.769E+00 -.114E+04 -.224E-01 0.174E-01 -.692E+00 -.665E-04 0.259E-04 -.765E-05
0.132E+02 0.397E+01 -.102E+04 -.132E+02 -.399E+01 0.102E+04 0.352E-01 0.559E-01 0.707E+00 -.445E-04 0.369E-04 -.172E-05
-.616E+01 -.192E+01 0.115E+04 0.615E+01 0.191E+01 -.115E+04 0.268E-02 0.188E-01 -.726E+00 -.239E-04 0.266E-04 0.479E-05
-.337E+01 -.500E+01 -.103E+04 0.338E+01 0.500E+01 0.103E+04 -.150E-01 0.186E-01 0.694E+00 -.148E-04 0.442E-04 -.238E-04
0.642E+01 0.289E+01 0.115E+04 -.643E+01 -.290E+01 -.115E+04 -.202E-01 0.186E-01 -.707E+00 0.164E-04 0.404E-04 -.262E-04
0.344E+02 0.179E+02 -.965E+03 -.344E+02 -.180E+02 0.964E+03 0.537E-01 0.102E+00 0.789E+00 0.554E-04 0.292E-04 -.108E-04
0.371E+01 -.768E+00 0.114E+04 -.371E+01 0.751E+00 -.114E+04 -.594E-02 0.190E-01 -.698E+00 -.199E-04 0.605E-04 -.113E-04
-.288E+02 -.228E+02 -.989E+03 0.289E+02 0.228E+02 0.989E+03 -.325E-01 -.155E-01 0.690E+00 0.144E-05 0.139E-04 -.365E-04
0.481E+01 -.355E+01 0.115E+04 -.479E+01 0.354E+01 -.115E+04 -.400E-01 0.284E-01 -.728E+00 -.614E-05 0.170E-04 0.182E-04
0.361E+01 -.189E+02 -.102E+04 -.364E+01 0.189E+02 0.102E+04 0.367E-01 0.208E-01 0.692E+00 -.355E-04 0.365E-05 0.121E-05
-.319E+00 0.715E+01 0.114E+04 0.329E+00 -.712E+01 -.114E+04 -.151E-01 -.713E-01 -.709E+00 0.308E-04 -.139E-04 0.265E-04
-.145E+02 0.190E+02 -.102E+04 0.146E+02 -.190E+02 0.101E+04 -.131E-01 0.560E-01 0.706E+00 -.112E-04 -.226E-04 -.805E-05
-.302E+00 -.767E+01 0.115E+04 0.314E+00 0.768E+01 -.115E+04 -.102E-01 0.954E-02 -.720E+00 -.537E-05 -.276E-04 0.683E-05
-.580E+01 -.214E+02 -.102E+04 0.582E+01 0.214E+02 0.102E+04 -.158E-01 0.695E-02 0.690E+00 -.976E-05 -.486E-04 -.460E-05
-.133E+01 0.106E+00 0.114E+04 0.134E+01 -.101E+00 -.114E+04 -.277E-01 -.259E-02 -.692E+00 -.538E-04 -.187E-04 0.211E-04
0.631E+01 0.327E+02 -.101E+04 -.631E+01 -.328E+02 0.101E+04 0.535E-02 0.725E-01 0.701E+00 0.803E-04 -.410E-04 -.554E-05
0.212E+01 0.610E+01 0.116E+04 -.212E+01 -.610E+01 -.116E+04 -.577E-02 0.122E-01 -.739E+00 0.650E-04 0.176E-04 -.387E-05
-.214E+02 0.179E+02 -.940E+03 0.215E+02 -.180E+02 0.939E+03 -.329E-01 0.849E-01 0.973E+00 0.344E-04 -.108E-04 -.289E-04
0.708E+01 -.164E+01 0.116E+04 -.707E+01 0.164E+01 -.116E+04 -.293E-01 -.147E-01 -.744E+00 0.289E-04 0.479E-04 -.123E-04
0.358E+01 -.350E+02 -.952E+03 -.359E+01 0.351E+02 0.952E+03 0.172E-01 -.488E-01 0.825E+00 0.135E-04 0.303E-04 -.272E-04
-.686E+01 0.366E+01 0.115E+04 0.686E+01 -.366E+01 -.115E+04 -.399E-03 0.190E-01 -.728E+00 -.148E-04 -.598E-06 0.177E-04
-.260E+02 0.549E+01 -.101E+04 0.260E+02 -.549E+01 0.101E+04 -.462E-01 0.887E-02 0.708E+00 -.454E-04 -.346E-05 -.193E-04
-.466E+01 -.383E+01 0.116E+04 0.467E+01 0.383E+01 -.116E+04 -.129E-01 0.618E-02 -.765E+00 0.147E-04 0.142E-04 0.319E-05
0.280E+02 -.867E+01 -.101E+04 -.280E+02 0.879E+01 0.100E+04 0.455E-01 -.227E+00 0.724E+00 -.375E-06 0.716E-04 -.142E-04
-----------------------------------------------------------------------------------------------
-.556E-01 0.283E-01 -.169E+00 0.245E-12 0.224E-12 0.000E+00 -.136E+00 0.184E+00 0.673E-01 0.125E-04 -.541E-05 -.141E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.000966 -0.050224 -0.003992
1.72877 6.34006 21.85320 0.038057 0.022763 -0.010973
2.03113 7.16226 20.31022 0.023815 -0.009489 0.064075
4.24356 5.94656 22.12675 -0.018061 0.003754 -0.028129
4.53293 6.78805 20.59062 -0.023962 -0.034477 0.044498
3.66284 5.23816 20.60634 0.015961 0.039003 0.038535
2.47115 6.93420 21.29858 -0.007609 -0.004122 0.022234
3.79557 6.18903 21.15042 0.016775 -0.005647 0.019938
0.01306 0.14913 15.29676 -0.027794 -0.018048 0.003219
1.39124 0.94103 17.64826 0.001313 0.006556 -0.003107
-1.37117 2.53756 15.29929 -0.006280 -0.000684 -0.003252
0.00842 3.33205 17.65104 0.003113 0.011436 -0.004359
2.77153 0.14588 15.29781 0.000674 0.006624 0.013563
4.15107 0.94029 17.64688 -0.007333 0.038921 0.004240
1.39177 2.54106 15.30561 -0.010437 -0.023626 -0.012891
8.29549 3.33238 17.64795 -0.003505 0.000249 -0.002498
-2.75023 4.92788 15.30074 -0.011762 -0.007285 -0.003240
-1.37291 5.72409 17.65226 0.018673 0.031176 -0.010960
-4.13239 7.31973 15.29942 -0.005202 0.004547 -0.003169
-2.75245 8.11809 17.64872 0.003632 0.007265 -0.006477
0.00955 4.92841 15.30336 -0.019385 0.004752 -0.007358
1.38665 5.72441 17.64269 -0.013544 0.031209 -0.013251
-1.37081 7.32007 15.30708 -0.001964 -0.003170 -0.001875
5.53529 8.11839 17.64166 0.008333 0.013970 -0.007359
5.53538 0.14579 15.30123 -0.023077 0.018832 -0.023063
6.91300 0.94317 17.64831 0.016442 0.036921 0.005567
4.15322 2.54264 15.30349 -0.000413 -0.046642 -0.005413
5.53544 3.32993 17.64989 0.008666 0.006633 -0.004561
8.29592 0.14587 15.30019 0.006851 0.009252 -0.012713
9.67740 0.94184 17.64497 0.004508 0.012000 -0.004380
6.91567 2.53771 15.29897 -0.008014 -0.002719 -0.000337
2.77125 3.33022 17.65221 0.010253 -0.005506 -0.003226
2.77098 4.92932 15.30266 -0.001095 0.003358 -0.006319
4.15504 5.72195 17.64030 0.006212 0.005238 -0.006675
1.38983 7.32268 15.29934 -0.009349 -0.019482 -0.003867
2.76857 8.11886 17.63985 0.005413 0.011042 -0.006049
5.53441 4.92754 15.30211 0.005782 0.013900 -0.011507
6.91766 5.72515 17.64668 0.010220 0.005044 -0.004486
4.15288 7.32129 15.29832 -0.002430 0.001605 0.000611
0.00686 8.13346 17.64888 -0.002511 -0.114932 -0.000994
-----------------------------------------------------------------------------------
total drift: -0.191202 0.211861 -0.101421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2585899132 eV
energy without entropy= -216.1589759396 energy(sigma->0) = -216.20878293
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.366 0.210 7.204 7.780
15 0.365 0.209 7.205 7.779
16 0.365 0.209 7.205 7.779
17 0.365 0.209 7.205 7.779
18 0.364 0.208 7.206 7.778
19 0.364 0.208 7.206 7.778
20 0.365 0.209 7.205 7.779
21 0.365 0.209 7.205 7.779
22 0.364 0.208 7.209 7.780
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 7.779
26 0.365 0.209 7.205 7.780
27 0.365 0.208 7.206 7.779
28 0.365 0.208 7.206 7.779
29 0.365 0.209 7.205 7.779
30 0.365 0.209 7.205 7.779
31 0.365 0.208 7.205 7.779
32 0.364 0.208 7.207 7.780
33 0.365 0.209 7.205 7.779
34 0.363 0.208 7.208 7.779
35 0.365 0.208 7.206 7.779
36 0.364 0.208 7.209 7.781
37 0.365 0.209 7.205 7.779
38 0.365 0.208 7.206 7.779
39 0.364 0.208 7.206 7.778
40 0.365 0.209 7.207 7.780
--------------------------------------------------
tot 14.00 9.67 230.64 254.31
total amount of memory used by VASP MPI-rank0 1903385. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16898. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1051.073
User time (sec): 1038.445
System time (sec): 12.628
Elapsed time (sec): 1051.677
Maximum memory used (kb): 2962616.
Average memory used (kb): N/A
Minor page faults: 322414
Major page faults: 0
Voluntary context switches: 10957