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 22:34:13
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 10 2.84
30 2.85
10 0.175 0.098 0.751- 32 2.76 24 2.76 14 2.76 20 2.76 12 2.76 30 2.78 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- 16 2.76 22 2.76 10 2.76 18 2.76 32 2.76 30 2.77 15 2.84 21 2.84
11 2.84
13 0.258 0.015 0.651- 9 2.76 19 2.76 23 2.76 25 2.76 15 2.76 27 2.77 14 2.84 10 2.84
20 2.84
14 0.425 0.098 0.751- 40 2.76 20 2.76 32 2.76 10 2.76 28 2.76 26 2.76 25 2.84 13 2.84
27 2.84
15 0.259 0.266 0.651- 33 2.76 21 2.76 9 2.76 27 2.76 11 2.76 13 2.76 32 2.83 12 2.84
10 2.84
16 0.925 0.348 0.751- 30 2.75 28 2.76 26 2.76 12 2.76 18 2.76 38 2.76 31 2.84 11 2.84
17 2.84
17 0.009 0.515 0.651- 11 2.76 21 2.76 31 2.76 23 2.76 19 2.76 37 2.76 38 2.84 16 2.84
18 2.84
18 0.175 0.598 0.751- 38 2.76 22 2.76 16 2.76 12 2.76 20 2.76 40 2.76 23 2.84 17 2.84
21 2.84
19 0.008 0.765 0.651- 23 2.76 37 2.76 39 2.76 17 2.76 13 2.76 9 2.76 24 2.83 38 2.84
20 2.84
20 0.175 0.849 0.751- 40 2.76 14 2.76 24 2.76 10 2.76 38 2.76 18 2.76 23 2.83 19 2.84
13 2.84
21 0.258 0.515 0.651- 15 2.76 17 2.76 11 2.76 23 2.76 33 2.76 35 2.76 22 2.83 12 2.84
18 2.84
22 0.425 0.598 0.751- 18 2.76 12 2.76 40 2.76 36 2.76 32 2.77 34 2.77 21 2.83 33 2.83
35 2.84
23 0.258 0.765 0.651- 35 2.76 17 2.76 21 2.76 19 2.76 13 2.76 25 2.76 40 2.83 20 2.83
18 2.84
24 0.925 0.849 0.751- 10 2.76 20 2.76 38 2.76 34 2.77 36 2.77 30 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- 30 2.75 28 2.76 16 2.76 36 2.76 14 2.76 40 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 30 2.83 36 2.83
26 2.84
30 0.924 0.098 0.751- 26 2.75 16 2.75 36 2.76 12 2.77 24 2.77 10 2.78 29 2.83 11 2.84
9 2.85
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- 30 2.76 26 2.76 40 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 0.425 0.849 0.751- 14 2.76 20 2.76 36 2.76 26 2.76 22 2.76 18 2.76 23 2.83 25 2.84
35 2.84
LATTYP: Found a hexagonal cell.
ALAT = 11.0476000000
C/A-ratio = 2.1276114269
Lattice vectors:
A1 = ( 11.0476000000, 0.0000000000, 0.0000000000)
A2 = ( -5.5238000000, 9.5675022500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.5050000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2484.4300
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
position of ions in fractional coordinates (direct lattice)
0.647762760 0.824920960 0.928509920
0.487816530 0.662666390 0.929725510
0.558153890 0.748603150 0.864080770
0.694884590 0.621537750 0.941363430
0.765053980 0.709490480 0.876010370
0.605298610 0.547494890 0.876678800
0.586064870 0.724765770 0.906129550
0.667004990 0.646880380 0.899826620
0.008976210 0.015587260 0.650787440
0.175109510 0.098356850 0.750830060
0.008498700 0.265226500 0.650895010
0.174896170 0.348267910 0.750948410
0.258495600 0.015247690 0.650832350
0.424884100 0.098279840 0.750771500
0.258776030 0.265592430 0.651163850
0.925037570 0.348302320 0.750816730
0.008588110 0.515064030 0.650956650
0.174870130 0.598284780 0.751000380
0.008477960 0.765061560 0.650900720
0.175108150 0.848506380 0.750849730
0.258424410 0.515119600 0.651068240
0.424674810 0.598318300 0.750593230
0.258466700 0.765097280 0.651226500
0.925308920 0.848537990 0.750549400
0.508667170 0.015237720 0.650977760
0.675036940 0.098580550 0.750832000
0.508817190 0.265757900 0.651073990
0.675076060 0.348045600 0.750899410
0.758548190 0.015246630 0.650933630
0.923835700 0.098441200 0.750690180
0.758610210 0.265242890 0.650881710
0.424884350 0.348076370 0.750998130
0.508428890 0.515214800 0.651038330
0.675133560 0.598061010 0.750491550
0.508489110 0.765369790 0.650897130
0.674897160 0.848587080 0.750472310
0.758475030 0.515028940 0.651015120
0.925365890 0.598395480 0.750762920
0.758520120 0.765224810 0.650853920
0.424893090 0.848545090 0.750856390
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045258699 0.026130122 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052260244 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042544140 0.000000000 0.000000000 1.000000000
Length of vectors
0.052260244 0.052260244 0.042544140
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045259 0.026130 0.000000 1.000000
0.000000 0.052260 0.000000 1.000000
0.045259 0.078390 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 200
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 573440
max r-space proj IRMAX = 2971 max aug-charges IRDMAX= 112025
dimension x,y,z NGX = 64 NGY = 64 NGZ = 140
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 280
support grid NGXF= 256 NGYF= 256 NGZF= 560
ions per type = 6 2 32
NGX,Y,Z is equivalent to a cutoff of 9.63, 9.63, 9.90 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.26, 19.26, 19.80 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 20.54 20.54 43.70*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 100; NELMIN= 5; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.279E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 1.00 12.01195.08
Ionic Valenz
ZVAL = 1.00 4.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 0.32 0.77 1.30
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 334.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 62.11 419.14
Fermi-wavevector in a.u.,A,eV,Ry = 0.838651 1.584821 9.569466 0.703336
Thomas-Fermi vector in A = 1.952741
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 33
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
old parameters found on file WAVECAR:
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04525870 0.02613012 0.00000000 0.250
0.00000000 0.05226024 0.00000000 0.250
0.04525870 0.07839037 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.64776276 0.82492096 0.92850992
0.48781653 0.66266639 0.92972551
0.55815389 0.74860315 0.86408077
0.69488459 0.62153775 0.94136343
0.76505398 0.70949048 0.87601037
0.60529861 0.54749489 0.87667880
0.58606487 0.72476577 0.90612955
0.66700499 0.64688038 0.89982662
0.00897621 0.01558726 0.65078744
0.17510951 0.09835685 0.75083006
0.00849870 0.26522650 0.65089501
0.17489617 0.34826791 0.75094841
0.25849560 0.01524769 0.65083235
0.42488410 0.09827984 0.75077150
0.25877603 0.26559243 0.65116385
0.92503757 0.34830232 0.75081673
0.00858811 0.51506403 0.65095665
0.17487013 0.59828478 0.75100038
0.00847796 0.76506156 0.65090072
0.17510815 0.84850638 0.75084973
0.25842441 0.51511960 0.65106824
0.42467481 0.59831830 0.75059323
0.25846670 0.76509728 0.65122650
0.92530892 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
0.92383570 0.09844120 0.75069018
0.75861021 0.26524289 0.65088171
0.42488435 0.34807637 0.75099813
0.50842889 0.51521480 0.65103833
0.67513356 0.59806101 0.75049155
0.50848911 0.76536979 0.65089713
0.67489716 0.84858708 0.75047231
0.75847503 0.51502894 0.65101512
0.92536589 0.59839548 0.75076292
0.75852012 0.76522481 0.65085392
0.42489309 0.84854509 0.75085639
position of ions in cartesian coordinates (Angst):
2.59952547 7.89243314 21.82462567
1.72876529 6.34006218 21.85319811
2.03112684 7.16226232 20.31021850
4.24355677 5.94656382 22.12674742
4.53292684 6.78805176 20.59062375
3.66284465 5.23815859 20.60633519
2.47114910 6.93419814 21.29857507
3.79556648 6.18902949 21.15042470
0.01306467 0.14913115 15.29675878
1.39123625 0.94102938 17.64826056
-1.37116790 2.53755514 15.29928721
0.00842065 3.33205401 17.65104238
2.77153080 0.14588231 15.29781439
4.15107140 0.94029259 17.64688411
1.39177460 2.54105617 15.30560629
8.29549270 3.33238323 17.64794724
-2.75023268 4.92787627 15.30073606
-1.37291022 5.72409098 17.65226393
-4.13238593 7.31972820 15.29942142
-2.75245474 8.11808670 17.64872290
0.00955187 4.92840793 15.30335898
1.38664681 5.72441168 17.64269387
-1.37080764 7.32006995 15.30707888
5.53528868 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
9.66239778 0.94183640 17.64497268
6.91567348 2.53771195 15.29897459
2.77124809 3.33022145 17.65221105
2.77097549 4.92931876 15.30265595
4.15503611 5.72195006 17.64030388
1.38983465 7.32267719 15.29933704
2.76856855 8.11885880 17.63985165
5.53441188 4.92754054 15.30211040
6.91765525 5.72515010 17.64668243
4.15287807 7.32129009 15.29832139
0.00685553 8.11845706 17.64887945
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 66969
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 66796
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 66796
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 66796
maximum and minimum number of plane-waves per node : 66969 66796
maximum number of plane-waves: 66969
maximum index in each direction:
IXMAX= 20 IYMAX= 20 IZMAX= 43
IXMIN= -21 IYMIN= -21 IZMIN= -43
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 84 to avoid them
WARNING: aliasing errors must be expected set NGZ to 180 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1903388. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16901. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 87
(NGX =128 NGY =128 NGZ =280)
gives a total of 146247 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2847
Maximum index for augmentation-charges 108530 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.131
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2163534E+03 (-0.1731820E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9317397 magnetization
Broyden mixing:
rms(total) = 0.25586E+00 rms(broyden)= 0.25586E+00
rms(prec ) = 0.30926E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115021.82165070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63003627
PAW double counting = 28299.79680836 -27477.09524602
entropy T*S EENTRO = -0.10294861
eigenvalues EBANDS = -1751.10598086
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35343761 eV
energy without entropy = -216.25048901 energy(sigma->0) = -216.30196331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.9151394E+00 (-0.2161312E+00)
number of electron 334.0000009 magnetization
augmentation part 99.8701975 magnetization
Broyden mixing:
rms(total) = 0.11033E+01 rms(broyden)= 0.11033E+01
rms(prec ) = 0.12970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1765
0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.06196867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62592912
PAW double counting = 28301.40142910 -27478.70540615
entropy T*S EENTRO = -0.08806022
eigenvalues EBANDS = -1751.78604417
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.26857704 eV
energy without entropy = -217.18051682 energy(sigma->0) = -217.22454693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.9503235E+00 (-0.2706798E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9455064 magnetization
Broyden mixing:
rms(total) = 0.22339E+00 rms(broyden)= 0.22339E+00
rms(prec ) = 0.25350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1969
0.1969 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115021.57748416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61320603
PAW double counting = 28303.62449730 -27480.94688996
entropy T*S EENTRO = -0.09259198
eigenvalues EBANDS = -1751.28453473
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.31825355 eV
energy without entropy = -216.22566158 energy(sigma->0) = -216.27195756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5238069E-01 (-0.1349958E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9366774 magnetization
Broyden mixing:
rms(total) = 0.11571E+00 rms(broyden)= 0.11571E+00
rms(prec ) = 0.13056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2467
0.2907 0.2907 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115021.80057970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61658650
PAW double counting = 28304.69794302 -27482.04783937
entropy T*S EENTRO = -0.09719840
eigenvalues EBANDS = -1750.98032887
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26587287 eV
energy without entropy = -216.16867447 energy(sigma->0) = -216.21727367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5346185E-02 (-0.9662208E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9358390 magnetization
Broyden mixing:
rms(total) = 0.16304E+00 rms(broyden)= 0.16304E+00
rms(prec ) = 0.18982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2878
0.5418 0.3187 0.1728 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115021.69851641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62080390
PAW double counting = 28304.59096331 -27481.92775297
entropy T*S EENTRO = -0.09374130
eigenvalues EBANDS = -1751.10851954
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27121905 eV
energy without entropy = -216.17747775 energy(sigma->0) = -216.22434840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9360415E-02 (-0.5041875E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9347495 magnetization
Broyden mixing:
rms(total) = 0.71813E-01 rms(broyden)= 0.71813E-01
rms(prec ) = 0.81684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3071
0.5168 0.5168 0.1970 0.1970 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115021.86196037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62479363
PAW double counting = 28303.95054674 -27481.27374248
entropy T*S EENTRO = -0.09905492
eigenvalues EBANDS = -1750.94798519
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26185864 eV
energy without entropy = -216.16280371 energy(sigma->0) = -216.21233118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2789620E-02 (-0.7625658E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9341986 magnetization
Broyden mixing:
rms(total) = 0.35306E-01 rms(broyden)= 0.35306E-01
rms(prec ) = 0.38689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5117
1.1428 1.1428 0.2942 0.1997 0.1822 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115021.86797035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62733589
PAW double counting = 28303.32861941 -27480.64385152
entropy T*S EENTRO = -0.09937861
eigenvalues EBANDS = -1750.94936777
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25906902 eV
energy without entropy = -216.15969040 energy(sigma->0) = -216.20937971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1367210E-03 (-0.4147548E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9332735 magnetization
Broyden mixing:
rms(total) = 0.29570E-01 rms(broyden)= 0.29570E-01
rms(prec ) = 0.32652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
1.7370 0.9466 0.3065 0.3065 0.1932 0.1842 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115021.96910440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63184823
PAW double counting = 28301.24316753 -27478.54217638
entropy T*S EENTRO = -0.09969172
eigenvalues EBANDS = -1750.86879295
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25920574 eV
energy without entropy = -216.15951402 energy(sigma->0) = -216.20935988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.7409205E-03 (-0.2005200E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9330829 magnetization
Broyden mixing:
rms(total) = 0.10719E-01 rms(broyden)= 0.10719E-01
rms(prec ) = 0.11721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5940
1.9434 0.9217 0.8210 0.1087 0.3137 0.1855 0.1921 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115021.99602355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63311057
PAW double counting = 28300.42425167 -27477.71812396
entropy T*S EENTRO = -0.09976613
eigenvalues EBANDS = -1750.84745736
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846482 eV
energy without entropy = -216.15869868 energy(sigma->0) = -216.20858175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1920571E-04 (-0.5663872E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9332912 magnetization
Broyden mixing:
rms(total) = 0.99426E-02 rms(broyden)= 0.99425E-02
rms(prec ) = 0.11101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6185
2.1696 1.0135 1.0135 0.3157 0.3157 0.1087 0.1862 0.1908 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115021.99744098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63297950
PAW double counting = 28299.79119917 -27477.08405385
entropy T*S EENTRO = -0.09974383
eigenvalues EBANDS = -1750.84696798
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848402 eV
energy without entropy = -216.15874019 energy(sigma->0) = -216.20861211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.3590914E-04 (-0.2677711E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9334025 magnetization
Broyden mixing:
rms(total) = 0.67946E-02 rms(broyden)= 0.67944E-02
rms(prec ) = 0.77044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6189
2.2968 1.0885 1.0429 0.4277 0.3601 0.1087 0.2604 0.1860 0.1911 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.00651675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63295123
PAW double counting = 28299.37961497 -27476.67174179
entropy T*S EENTRO = -0.09974292
eigenvalues EBANDS = -1750.83855680
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25844811 eV
energy without entropy = -216.15870520 energy(sigma->0) = -216.20857666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1252273E-04 (-0.1266706E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333951 magnetization
Broyden mixing:
rms(total) = 0.46592E-02 rms(broyden)= 0.46590E-02
rms(prec ) = 0.52468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6383
2.4406 1.1386 1.1386 0.7184 0.1087 0.3487 0.2793 0.2793 0.1871 0.1871
0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.01791974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63300924
PAW double counting = 28299.21616446 -27476.50793224
entropy T*S EENTRO = -0.09970766
eigenvalues EBANDS = -1750.82759361
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25843559 eV
energy without entropy = -216.15872794 energy(sigma->0) = -216.20858176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.7934144E-05 (-0.5165365E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9333260 magnetization
Broyden mixing:
rms(total) = 0.19439E-02 rms(broyden)= 0.19437E-02
rms(prec ) = 0.21413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6280
2.4676 1.1805 1.1805 0.7487 0.3631 0.3631 0.3056 0.1087 0.2516 0.1851
0.1908 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.03321322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63309875
PAW double counting = 28299.08252230 -27476.37403409
entropy T*S EENTRO = -0.09971520
eigenvalues EBANDS = -1750.81263014
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25842766 eV
energy without entropy = -216.15871246 energy(sigma->0) = -216.20857006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1764387E-05 (-0.8954224E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332981 magnetization
Broyden mixing:
rms(total) = 0.92188E-03 rms(broyden)= 0.92135E-03
rms(prec ) = 0.10261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
2.4647 1.3596 1.0824 0.7631 0.7631 0.3976 0.1087 0.3152 0.2833 0.2625
0.1919 0.1863 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.03735978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63312244
PAW double counting = 28299.02800419 -27476.31954984
entropy T*S EENTRO = -0.09970934
eigenvalues EBANDS = -1750.80848105
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25842942 eV
energy without entropy = -216.15872009 energy(sigma->0) = -216.20857475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7096158E-05 (-0.2274725E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9333070 magnetization
Broyden mixing:
rms(total) = 0.69299E-03 rms(broyden)= 0.69228E-03
rms(prec ) = 0.77592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6458
2.4599 1.5552 1.0060 1.0060 0.7787 0.3982 0.1087 0.3151 0.3151 0.2788
0.2537 0.1854 0.1904 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.03946994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63310434
PAW double counting = 28298.94511679 -27476.23687481
entropy T*S EENTRO = -0.09971137
eigenvalues EBANDS = -1750.80614548
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25843652 eV
energy without entropy = -216.15872515 energy(sigma->0) = -216.20858083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5399859E-05 (-0.9272167E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333134 magnetization
Broyden mixing:
rms(total) = 0.40236E-03 rms(broyden)= 0.40115E-03
rms(prec ) = 0.46628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
2.4586 1.7551 1.0580 1.0580 0.7236 0.7236 0.3955 0.1087 0.3290 0.2916
0.1858 0.1908 0.1897 0.2527 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.04107025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63310793
PAW double counting = 28298.88406864 -27476.17595800
entropy T*S EENTRO = -0.09970755
eigenvalues EBANDS = -1750.80442663
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25844192 eV
energy without entropy = -216.15873436 energy(sigma->0) = -216.20858814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.6717688E-05 (-0.6263567E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333173 magnetization
Broyden mixing:
rms(total) = 0.43690E-03 rms(broyden)= 0.43578E-03
rms(prec ) = 0.50984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
2.4020 2.4020 1.1406 1.1406 0.8337 0.8337 0.3895 0.1087 0.3223 0.2996
0.2661 0.2661 0.1856 0.1903 0.1903 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.04341460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63312189
PAW double counting = 28298.82495010 -27476.11694355
entropy T*S EENTRO = -0.09970863
eigenvalues EBANDS = -1750.80199779
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25844864 eV
energy without entropy = -216.15874001 energy(sigma->0) = -216.20859432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.8184150E-05 (-0.6070987E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333196 magnetization
Broyden mixing:
rms(total) = 0.21758E-03 rms(broyden)= 0.21533E-03
rms(prec ) = 0.25517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
2.5909 2.4562 1.2672 0.9608 0.9608 0.8139 0.4279 0.4279 0.1087 0.3325
0.2942 0.2685 0.2537 0.1859 0.1883 0.1916 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.04686721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63314241
PAW double counting = 28298.75476306 -27476.04687833
entropy T*S EENTRO = -0.09970893
eigenvalues EBANDS = -1750.79845177
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845682 eV
energy without entropy = -216.15874789 energy(sigma->0) = -216.20860236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.4020181E-05 (-0.2026987E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333177 magnetization
Broyden mixing:
rms(total) = 0.13747E-03 rms(broyden)= 0.13389E-03
rms(prec ) = 0.16595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
2.8829 2.4451 1.3586 1.0506 1.0506 0.8143 0.8143 0.4056 0.1087 0.3294
0.3039 0.3039 0.2588 0.2588 0.1857 0.1906 0.1898 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.04892074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63315559
PAW double counting = 28298.73626937 -27476.02841785
entropy T*S EENTRO = -0.09970866
eigenvalues EBANDS = -1750.79638250
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846084 eV
energy without entropy = -216.15875218 energy(sigma->0) = -216.20860651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.5363851E-05 (-0.2190459E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333136 magnetization
Broyden mixing:
rms(total) = 0.10178E-03 rms(broyden)= 0.96884E-04
rms(prec ) = 0.12202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7398
3.0217 2.4483 1.3992 1.1204 1.1204 0.8224 0.8224 0.5613 0.4245 0.1087
0.3326 0.3149 0.2880 0.2611 0.2534 0.1857 0.1899 0.1899 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.05191582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63316911
PAW double counting = 28298.72893578 -27476.02110913
entropy T*S EENTRO = -0.09970895
eigenvalues EBANDS = -1750.79338114
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846620 eV
energy without entropy = -216.15875725 energy(sigma->0) = -216.20861173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3764359E-05 (-0.1264271E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333127 magnetization
Broyden mixing:
rms(total) = 0.12706E-03 rms(broyden)= 0.12317E-03
rms(prec ) = 0.14654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7786
3.4573 2.4580 1.7959 1.2981 1.0474 0.8984 0.8984 0.7436 0.4145 0.1087
0.3292 0.3081 0.2904 0.2675 0.2505 0.2505 0.1857 0.1905 0.1905 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.05387487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63317517
PAW double counting = 28298.73256122 -27476.02474720
entropy T*S EENTRO = -0.09970859
eigenvalues EBANDS = -1750.79141965
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846997 eV
energy without entropy = -216.15876138 energy(sigma->0) = -216.20861568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.4297741E-05 (-0.2043807E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333120 magnetization
Broyden mixing:
rms(total) = 0.10274E-03 rms(broyden)= 0.97890E-04
rms(prec ) = 0.11374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
3.8567 2.4745 2.0095 1.3408 0.9376 0.9376 0.9251 0.7775 0.4153 0.1087
0.3566 0.3566 0.3224 0.2909 0.2586 0.2567 0.1856 0.1897 0.1897 0.1922
0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.05641999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63318445
PAW double counting = 28298.73864430 -27476.03084338
entropy T*S EENTRO = -0.09970841
eigenvalues EBANDS = -1750.78887518
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847427 eV
energy without entropy = -216.15876586 energy(sigma->0) = -216.20862006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1681667E-05 (-0.5654379E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333116 magnetization
Broyden mixing:
rms(total) = 0.71228E-04 rms(broyden)= 0.64031E-04
rms(prec ) = 0.73995E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
4.4684 2.5034 2.2262 1.3726 1.0564 1.0564 0.8394 0.8394 0.7246 0.4136
0.1087 0.3339 0.3168 0.2948 0.2948 0.2576 0.2576 0.1857 0.1918 0.1900
0.1900 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.05752945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63318951
PAW double counting = 28298.74170509 -27476.03390491
entropy T*S EENTRO = -0.09970831
eigenvalues EBANDS = -1750.78777182
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847595 eV
energy without entropy = -216.15876764 energy(sigma->0) = -216.20862179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1802258E-05 (-0.6494540E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333114 magnetization
Broyden mixing:
rms(total) = 0.50010E-04 rms(broyden)= 0.39085E-04
rms(prec ) = 0.44814E-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
4.8220 2.5505 2.3063 1.4332 1.1315 1.1315 0.8386 0.8386 0.6893 0.6893
0.4113 0.1087 0.3393 0.3251 0.2963 0.2851 0.2602 0.2550 0.1857 0.1908
0.1908 0.1900 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.05872609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63319780
PAW double counting = 28298.74574288 -27476.03793162
entropy T*S EENTRO = -0.09970838
eigenvalues EBANDS = -1750.78659628
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847775 eV
energy without entropy = -216.15876937 energy(sigma->0) = -216.20862356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.9657742E-06 (-0.2426535E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333108 magnetization
Broyden mixing:
rms(total) = 0.41952E-04 rms(broyden)= 0.28045E-04
rms(prec ) = 0.32197E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8926
5.3579 2.6965 2.4039 1.6644 1.2056 1.2056 0.8962 0.8962 0.7631 0.7631
0.4113 0.1087 0.3388 0.3277 0.3277 0.3017 0.2916 0.2589 0.2558 0.1857
0.1890 0.1903 0.1903 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.05944188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63320340
PAW double counting = 28298.74756583 -27476.03974213
entropy T*S EENTRO = -0.09970850
eigenvalues EBANDS = -1750.78589938
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847872 eV
energy without entropy = -216.15877021 energy(sigma->0) = -216.20862446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.8269344E-06 (-0.2939423E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333099 magnetization
Broyden mixing:
rms(total) = 0.35724E-04 rms(broyden)= 0.17402E-04
rms(prec ) = 0.20470E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
5.6670 2.8887 2.4431 1.7723 1.2042 1.2042 0.9094 0.9094 0.7642 0.7642
0.5105 0.4139 0.1087 0.3425 0.3288 0.3062 0.2902 0.2759 0.2597 0.2554
0.1857 0.1890 0.1903 0.1903 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.06019704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63320905
PAW double counting = 28298.74873516 -27476.04089617
entropy T*S EENTRO = -0.09970880
eigenvalues EBANDS = -1750.78516568
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847954 eV
energy without entropy = -216.15877074 energy(sigma->0) = -216.20862514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3343303E-06 (-0.9385823E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333093 magnetization
Broyden mixing:
rms(total) = 0.33456E-04 rms(broyden)= 0.12079E-04
rms(prec ) = 0.14557E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9093
5.8971 3.0672 2.4596 1.8266 1.1990 1.1990 0.9232 0.9232 0.7960 0.7960
0.7119 0.4125 0.1087 0.3654 0.3316 0.3245 0.2986 0.2903 0.2598 0.2544
0.2510 0.1857 0.1914 0.1903 0.1903 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.06057230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63321138
PAW double counting = 28298.74902011 -27476.04117431
entropy T*S EENTRO = -0.09970875
eigenvalues EBANDS = -1750.78479995
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847988 eV
energy without entropy = -216.15877113 energy(sigma->0) = -216.20862550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2184206E-06 (-0.6551317E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333089 magnetization
Broyden mixing:
rms(total) = 0.33240E-04 rms(broyden)= 0.11467E-04
rms(prec ) = 0.13702E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
6.0535 3.1902 2.4689 1.8956 1.3043 1.0424 1.0424 0.8687 0.8687 0.8476
0.7796 0.4626 0.4139 0.1087 0.3384 0.3315 0.3129 0.2895 0.2813 0.2594
0.2558 0.1857 0.1891 0.1903 0.1903 0.1915 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.06084712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63321231
PAW double counting = 28298.74869367 -27476.04084433
entropy T*S EENTRO = -0.09970883
eigenvalues EBANDS = -1750.78452974
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848010 eV
energy without entropy = -216.15877127 energy(sigma->0) = -216.20862568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1418593E-06 (-0.3859204E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333088 magnetization
Broyden mixing:
rms(total) = 0.32316E-04 rms(broyden)= 0.84213E-05
rms(prec ) = 0.10107E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9338
6.2925 3.3806 2.4865 2.0412 1.4713 1.1859 1.1859 0.8822 0.8822 0.7802
0.7802 0.7032 0.4133 0.1087 0.3765 0.3357 0.3212 0.2921 0.2921 0.2789
0.2591 0.2555 0.1857 0.1890 0.1903 0.1903 0.1915 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.06102657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63321271
PAW double counting = 28298.74790870 -27476.04005833
entropy T*S EENTRO = -0.09970879
eigenvalues EBANDS = -1750.78435190
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848024 eV
energy without entropy = -216.15877145 energy(sigma->0) = -216.20862584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1492517E-06 (-0.4223927E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333087 magnetization
Broyden mixing:
rms(total) = 0.31739E-04 rms(broyden)= 0.58261E-05
rms(prec ) = 0.68768E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
6.4678 3.4853 2.4988 2.1962 1.6325 1.2088 1.2088 0.8977 0.8977 0.8004
0.8004 0.7385 0.4218 0.4107 0.1087 0.3501 0.3331 0.3270 0.2951 0.2888
0.2557 0.2593 0.2624 0.1857 0.1889 0.1902 0.1902 0.1913 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.06121901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63321276
PAW double counting = 28298.74657853 -27476.03872897
entropy T*S EENTRO = -0.09970878
eigenvalues EBANDS = -1750.78415888
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848039 eV
energy without entropy = -216.15877161 energy(sigma->0) = -216.20862600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.7756898E-07 (-0.1846302E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333087 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.03772053
-Hartree energ DENC = -115022.06131392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63321252
PAW double counting = 28298.74565824 -27476.03781065
entropy T*S EENTRO = -0.09970876
eigenvalues EBANDS = -1750.78406184
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848046 eV
energy without entropy = -216.15877171 energy(sigma->0) = -216.20862609
--------------------------------------------------------------------------------------------------------
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 -38.3412 2 -38.3429 3 -38.3498 4 -38.3758 5 -38.3597
6 -38.3724 7 -55.0341 8 -55.0575 9 -75.8902 10 -75.8945
11 -75.8983 12 -75.8935 13 -75.8884 14 -75.9059 15 -75.9063
16 -75.9072 17 -75.8986 18 -75.8977 19 -75.8946 20 -75.9026
21 -75.9034 22 -75.8962 23 -75.9039 24 -75.8911 25 -75.8948
26 -75.9072 27 -75.8989 28 -75.8957 29 -75.9029 30 -75.9002
31 -75.8951 32 -75.8896 33 -75.9060 34 -75.9038 35 -75.8974
36 -75.9034 37 -75.9026 38 -75.8971 39 -75.8962 40 -75.8971
E-fermi : -2.2439 XC(G=0): -3.6439 alpha+bet : -3.3746
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -15.3764 2.00000
2 -11.8557 2.00000
3 -10.5635 2.00000
4 -9.0344 2.00000
5 -8.7759 2.00000
6 -8.7728 2.00000
7 -8.7687 2.00000
8 -8.7662 2.00000
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148 -2.8175 2.00000
149 -2.8153 2.00000
150 -2.7833 2.00000
151 -2.7823 2.00000
152 -2.7603 2.00000
153 -2.7552 2.00000
154 -2.6763 2.00000
155 -2.6730 2.00000
156 -2.5878 2.00000
157 -2.5867 2.00000
158 -2.5777 2.00000
159 -2.5583 2.00000
160 -2.5244 2.00000
161 -2.5223 2.00000
162 -2.4739 2.00000
163 -2.4716 2.00000
164 -2.4691 2.00000
165 -2.4675 2.00000
166 -2.3082 1.93108
167 -2.3050 1.91610
168 -2.2364 0.83205
169 -2.2325 0.74730
170 -2.2259 0.61071
171 -2.2211 0.51813
172 -2.1580 0.01512
173 -2.1572 0.01421
174 -2.1548 0.01167
175 -2.1532 0.01032
176 -2.0284 0.00000
177 -2.0248 0.00000
178 -2.0240 0.00000
179 -2.0198 0.00000
180 -1.9213 0.00000
181 -1.9045 0.00000
182 -0.7779 0.00000
183 -0.7728 0.00000
184 -0.7632 0.00000
185 -0.7604 0.00000
186 -0.5590 0.00000
187 -0.5508 0.00000
188 0.1262 0.00000
189 0.1266 0.00000
190 0.1304 0.00000
191 0.1310 0.00000
192 0.1999 0.00000
193 0.2306 0.00000
194 1.5874 0.00000
195 1.5913 0.00000
196 1.6006 0.00000
197 1.6025 0.00000
198 1.7065 0.00000
199 1.7617 0.00000
200 2.8783 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 109101.49154109015.49683************ -69.17937 9.11526 -12.65531
Hartree113262.08425113197.43514************ -53.22968 6.44895 -9.42568
E(xc) -1454.87574 -1454.91946 -1474.85308 -0.02319 0.00649 -0.00794
Local ************************232293.71544 125.04519 -15.60963 22.73428
n-local 118.17352 117.25416 15.12493 -0.63192 0.07155 -0.13293
augment 1641.65042 1641.73168 1775.45734 -0.04540 -0.05689 -0.05219
Kinetic 4725.33754 4723.22706 5045.57249 -2.01560 0.09345 -0.40501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.2811120 -49.5137987 -0.0308857 -0.0799775 0.0691795 0.0552106
in kB -31.7807624 -31.9308191 -0.0199178 -0.0515764 0.0446130 0.0356046
external PRESSURE = -21.2438331 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 -.464E+00 0.594E+02 0.181E+03 -.599E+00 -.478E+01 -.261E+01 -.588E-06 0.124E-05 0.526E-06
0.467E+02 0.267E+02 -.180E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 -.133E-05 -.453E-06 0.120E-05
0.308E+02 -.162E+02 -.132E+03 -.330E+02 0.173E+02 0.128E+03 0.218E+01 -.112E+01 0.476E+01 -.170E-05 0.728E-06 0.602E-06
-.312E+02 0.170E+02 -.194E+03 0.335E+02 -.182E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 -.760E-06 0.447E-06 0.265E-06
-.464E+02 -.270E+02 -.147E+03 0.501E+02 0.300E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 -.141E-05 -.193E-05 0.229E-05
-.802E+00 0.541E+02 -.147E+03 0.195E+00 -.588E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 0.659E-06 0.359E-06 0.732E-06
0.656E+02 -.370E+02 -.654E+03 -.657E+02 0.370E+02 0.654E+03 0.121E+00 -.782E-01 -.529E-01 -.371E-05 0.139E-05 0.442E-05
-.657E+02 0.368E+02 -.652E+03 0.658E+02 -.368E+02 0.652E+03 -.636E-01 -.118E-01 -.361E-01 0.200E-06 -.246E-05 0.433E-05
-.341E+01 -.445E+01 0.115E+04 0.343E+01 0.447E+01 -.115E+04 -.588E-01 -.278E-01 -.697E+00 -.520E-04 0.654E-04 -.400E-04
-.150E+01 -.366E+00 -.103E+04 0.152E+01 0.369E+00 0.103E+04 -.548E-01 0.114E-01 0.697E+00 -.157E-04 0.634E-04 -.169E-05
-.751E+00 -.962E+00 0.114E+04 0.746E+00 0.957E+00 -.114E+04 0.507E-02 0.103E-01 -.712E+00 -.749E-04 0.690E-04 0.931E-05
0.124E+02 0.137E+02 -.103E+04 -.124E+02 -.137E+02 0.103E+04 -.156E-01 0.356E-02 0.693E+00 -.738E-04 0.520E-04 -.365E-04
-.948E+00 -.712E+00 0.114E+04 0.937E+00 0.707E+00 -.114E+04 0.107E-01 0.157E-01 -.704E+00 0.496E-04 0.382E-04 -.461E-04
0.476E+01 0.354E+01 -.103E+04 -.474E+01 -.355E+01 0.103E+04 -.192E-02 0.308E-01 0.690E+00 0.971E-04 0.553E-04 -.758E-05
0.178E+01 0.532E+01 0.114E+04 -.178E+01 -.531E+01 -.114E+04 -.168E-01 -.311E-01 -.700E+00 -.359E-04 0.597E-04 -.203E-04
-.407E+01 0.192E-01 -.103E+04 0.408E+01 -.216E-01 0.103E+04 -.162E-01 0.311E-01 0.679E+00 -.225E-04 0.504E-05 -.580E-04
-.146E+01 0.757E+00 0.114E+04 0.146E+01 -.779E+00 -.114E+04 -.232E-01 0.205E-01 -.696E+00 -.211E-05 -.968E-04 0.197E-04
0.145E+02 0.536E+01 -.102E+04 -.145E+02 -.537E+01 0.102E+04 0.192E-01 0.208E-01 0.702E+00 -.908E-05 -.813E-04 -.293E-04
-.603E+01 -.226E+01 0.115E+04 0.601E+01 0.225E+01 -.115E+04 0.277E-02 0.183E-01 -.725E+00 0.162E-04 -.102E-03 -.247E-04
-.302E+01 -.615E+01 -.103E+04 0.303E+01 0.616E+01 0.103E+04 -.118E-01 0.773E-02 0.690E+00 0.412E-04 -.663E-04 0.103E-04
0.637E+01 0.346E+01 0.115E+04 -.637E+01 -.347E+01 -.115E+04 -.183E-01 0.150E-01 -.700E+00 -.665E-04 -.408E-04 0.133E-04
0.331E+02 0.196E+02 -.965E+03 -.332E+02 -.197E+02 0.964E+03 0.651E-01 0.595E-01 0.784E+00 -.336E-04 -.141E-04 0.247E-05
0.422E+01 -.140E+01 0.114E+04 -.423E+01 0.139E+01 -.114E+04 -.114E-01 0.145E-01 -.705E+00 0.268E-04 -.714E-04 -.145E-04
-.290E+02 -.242E+02 -.989E+03 0.290E+02 0.243E+02 0.989E+03 -.524E-01 -.335E-02 0.695E+00 -.340E-04 -.468E-04 0.187E-04
0.515E+01 -.344E+01 0.115E+04 -.514E+01 0.345E+01 -.114E+04 -.393E-01 0.829E-02 -.714E+00 0.476E-04 0.678E-04 -.137E-04
0.714E+01 -.175E+02 -.102E+04 -.716E+01 0.176E+02 0.102E+04 -.227E-01 -.196E-01 0.692E+00 0.206E-04 0.751E-04 -.161E-04
-.221E+00 0.744E+01 0.114E+04 0.231E+00 -.741E+01 -.114E+04 -.144E-01 -.716E-01 -.709E+00 0.846E-04 0.344E-04 -.901E-05
-.142E+02 0.192E+02 -.102E+04 0.142E+02 -.193E+02 0.101E+04 -.117E-01 0.576E-01 0.707E+00 0.668E-04 0.687E-05 -.395E-04
-.207E+00 -.738E+01 0.115E+04 0.225E+00 0.738E+01 -.115E+04 -.236E-01 0.547E-03 -.736E+00 -.460E-04 0.101E-03 -.312E-05
-.114E+02 -.214E+02 -.102E+04 0.113E+02 0.214E+02 0.102E+04 0.194E+00 0.613E-02 0.689E+00 -.771E-04 0.859E-04 -.117E-04
-.933E+00 0.107E+00 0.114E+04 0.942E+00 -.978E-01 -.114E+04 -.273E-01 -.249E-02 -.688E+00 0.254E-04 0.428E-04 0.160E-04
0.636E+01 0.333E+02 -.101E+04 -.638E+01 -.334E+02 0.101E+04 0.138E-01 0.597E-01 0.697E+00 0.285E-04 0.398E-04 -.176E-04
0.195E+01 0.638E+01 0.116E+04 -.195E+01 -.639E+01 -.116E+04 -.261E-02 0.156E-01 -.741E+00 0.100E-04 -.370E-04 0.257E-06
-.217E+02 0.180E+02 -.940E+03 0.217E+02 -.180E+02 0.939E+03 -.335E-01 0.859E-01 0.974E+00 0.233E-04 -.580E-04 0.316E-05
0.676E+01 -.204E+01 0.116E+04 -.674E+01 0.205E+01 -.116E+04 -.225E-01 -.179E-01 -.750E+00 -.329E-04 -.264E-05 -.177E-05
0.341E+01 -.346E+02 -.952E+03 -.342E+01 0.347E+02 0.952E+03 -.401E-02 -.727E-01 0.817E+00 -.378E-04 0.189E-04 0.259E-04
-.681E+01 0.366E+01 0.115E+04 0.681E+01 -.367E+01 -.115E+04 0.137E-03 0.192E-01 -.729E+00 0.590E-04 -.909E-04 0.137E-04
-.257E+02 0.528E+01 -.101E+04 0.257E+02 -.530E+01 0.101E+04 -.506E-01 0.169E-01 0.708E+00 0.185E-04 -.125E-03 -.252E-04
-.499E+01 -.393E+01 0.116E+04 0.500E+01 0.393E+01 -.116E+04 -.148E-01 0.683E-02 -.763E+00 -.112E-04 -.369E-04 -.156E-04
0.284E+02 -.142E+02 -.101E+04 -.285E+02 0.142E+02 0.100E+04 0.499E-01 -.225E-02 0.722E+00 0.299E-04 -.998E-05 0.782E-05
-----------------------------------------------------------------------------------------------
-.546E-01 0.263E-01 -.169E+00 -.462E-13 -.107E-12 0.455E-12 -.132E+00 0.196E+00 0.632E-01 0.113E-04 -.184E-06 -.277E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.001083 -0.050468 -0.003871
1.72877 6.34006 21.85320 0.038011 0.022471 -0.010742
2.03113 7.16226 20.31022 0.023917 -0.009728 0.064649
4.24356 5.94656 22.12675 -0.018160 0.003476 -0.028026
4.53293 6.78805 20.59062 -0.024070 -0.034698 0.044600
3.66284 5.23816 20.60634 0.015839 0.038679 0.038600
2.47115 6.93420 21.29858 -0.007964 -0.004438 0.022297
3.79557 6.18903 21.15042 0.016479 -0.005781 0.020005
0.01306 0.14913 15.29676 -0.031659 -0.011124 0.023972
1.39124 0.94103 17.64826 -0.028308 0.008307 -0.014903
-1.37117 2.53756 15.29929 0.004786 -0.000153 -0.003409
0.00842 3.33205 17.65104 -0.006158 -0.010267 -0.005946
2.77153 0.14588 15.29781 0.004873 0.005567 0.016091
4.15107 0.94029 17.64688 0.017406 0.010283 -0.006175
1.39177 2.54106 15.30561 -0.016893 -0.027142 -0.009811
8.29549 3.33238 17.64795 -0.006222 0.023064 0.000909
-2.75023 4.92788 15.30074 -0.011084 -0.006962 -0.003415
-1.37291 5.72409 17.65226 0.005599 0.006075 -0.002616
-4.13239 7.31973 15.29942 -0.005078 0.004834 -0.002730
-2.75245 8.11809 17.64872 0.001535 0.009862 -0.005349
0.00955 4.92841 15.30336 -0.018831 -0.003130 -0.010963
1.38665 5.72441 17.64269 -0.000435 0.013201 -0.003933
-1.37081 7.32007 15.30708 -0.012103 0.002093 -0.013890
5.53529 8.11839 17.64166 -0.001140 0.021112 -0.013582
5.53538 0.14579 15.30123 -0.022504 0.010117 0.000904
6.91300 0.94317 17.64831 -0.033822 0.007984 0.006111
4.15322 2.54264 15.30349 0.000489 -0.046448 -0.004557
5.53544 3.32993 17.64989 0.005398 0.004619 -0.003973
8.29592 0.14587 15.30019 -0.000832 -0.000089 -0.032135
9.66240 0.94184 17.64497 0.116133 0.010499 -0.004293
6.91567 2.53771 15.29897 -0.013530 0.001380 -0.002815
2.77125 3.33022 17.65221 0.000163 -0.002716 -0.005184
2.77098 4.92932 15.30266 -0.001514 0.004872 -0.006502
4.15504 5.72195 17.64030 0.011165 0.005459 -0.005958
1.38983 7.32268 15.29934 -0.001038 -0.014153 -0.016235
2.76857 8.11886 17.63985 -0.005135 -0.003793 0.003294
5.53441 4.92754 15.30211 0.005241 0.010898 -0.011518
6.91766 5.72515 17.64668 0.005281 -0.001900 -0.004699
4.15288 7.32129 15.29832 -0.001259 0.001829 0.000555
0.00686 8.11846 17.64888 -0.003493 0.006311 -0.004757
-----------------------------------------------------------------------------------
total drift: -0.186328 0.222007 -0.105996
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2584804638 eV
energy without entropy= -216.1587717062 energy(sigma->0) = -216.20862609
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.364 0.208 7.206 7.778
11 0.365 0.209 7.205 7.779
12 0.364 0.208 7.206 7.778
13 0.364 0.207 7.206 7.778
14 0.365 0.209 7.205 7.779
15 0.365 0.209 7.204 7.779
16 0.365 0.209 7.204 7.779
17 0.365 0.209 7.205 7.779
18 0.365 0.208 7.206 7.779
19 0.364 0.208 7.206 7.778
20 0.365 0.209 7.205 7.779
21 0.365 0.209 7.205 7.779
22 0.364 0.208 7.208 7.781
23 0.365 0.209 7.205 7.779
24 0.364 0.208 7.207 7.779
25 0.364 0.208 7.206 7.778
26 0.365 0.209 7.205 7.780
27 0.365 0.208 7.205 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 7.206 7.779
32 0.364 0.208 7.207 7.780
33 0.365 0.209 7.205 7.779
34 0.363 0.208 7.208 7.779
35 0.365 0.208 7.206 7.779
36 0.364 0.209 7.208 7.781
37 0.365 0.209 7.205 7.779
38 0.365 0.208 7.206 7.779
39 0.364 0.208 7.206 7.778
40 0.365 0.208 7.207 7.780
--------------------------------------------------
tot 14.00 9.67 230.64 254.31
total amount of memory used by VASP MPI-rank0 1903388. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16901. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1057.615
User time (sec): 1048.149
System time (sec): 9.465
Elapsed time (sec): 1058.395
Maximum memory used (kb): 2956072.
Average memory used (kb): N/A
Minor page faults: 335651
Major page faults: 0
Voluntary context switches: 10946