vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.14 22:46:33
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 10 2.83 24 2.84
30 2.84
10 0.174 0.097 0.751- 24 2.75 20 2.75 14 2.76 30 2.76 32 2.77 12 2.78 9 2.83 13 2.84
15 2.85
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 18 2.76 32 2.76 10 2.78 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 10 2.84 14 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 2.85
16 0.925 0.348 0.751- 28 2.76 26 2.76 12 2.76 18 2.76 38 2.76 30 2.76 31 2.84 11 2.84
17 2.84
17 0.009 0.515 0.651- 11 2.76 21 2.76 31 2.76 23 2.76 19 2.76 37 2.76 38 2.84 16 2.84
18 2.84
18 0.175 0.598 0.751- 38 2.76 22 2.76 16 2.76 12 2.76 20 2.76 40 2.76 23 2.84 17 2.84
21 2.84
19 0.008 0.765 0.651- 23 2.76 37 2.76 39 2.76 17 2.76 13 2.76 9 2.76 24 2.83 38 2.84
20 2.84
20 0.175 0.849 0.751- 10 2.75 40 2.76 14 2.76 24 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 2.75 20 2.76 30 2.76 38 2.76 34 2.77 36 2.77 19 2.83 39 2.84
9 2.84
25 0.509 0.015 0.651- 35 2.76 29 2.76 31 2.76 23 2.76 13 2.76 27 2.77 26 2.84 14 2.84
40 2.84
26 0.675 0.099 0.751- 28 2.76 16 2.76 36 2.76 14 2.76 40 2.76 30 2.76 25 2.84 29 2.84
31 2.84
27 0.509 0.266 0.651- 37 2.76 33 2.76 15 2.76 31 2.76 13 2.77 25 2.77 28 2.83 32 2.84
14 2.84
28 0.675 0.348 0.751- 26 2.76 16 2.76 14 2.76 34 2.76 32 2.76 38 2.77 27 2.83 31 2.84
37 2.84
29 0.759 0.015 0.651- 25 2.76 11 2.76 31 2.76 35 2.76 39 2.76 9 2.76 36 2.83 30 2.84
26 2.84
30 0.925 0.098 0.751- 12 2.76 16 2.76 24 2.76 10 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- 14 2.76 12 2.76 34 2.76 28 2.76 22 2.77 10 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 0.425 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
0.174325510 0.096788850 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
0.424893090 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
0.17432551 0.09678885 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
0.42489309 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 0.92602754 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 8.11845706 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 1903387. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16900. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 87
(NGX =128 NGY =128 NGZ =280)
gives a total of 146247 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2845
Maximum index for augmentation-charges 108530 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.131
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2163541E+03 (-0.1727819E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9316739 magnetization
Broyden mixing:
rms(total) = 0.25960E+00 rms(broyden)= 0.25960E+00
rms(prec ) = 0.31362E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.79665431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63004065
PAW double counting = 28299.81415340 -27477.11277312
entropy T*S EENTRO = -0.10322594
eigenvalues EBANDS = -1751.05423334
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35405095 eV
energy without entropy = -216.25082501 energy(sigma->0) = -216.30243798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.9429798E+00 (-0.2223658E+00)
number of electron 334.0000009 magnetization
augmentation part 99.8673219 magnetization
Broyden mixing:
rms(total) = 0.11098E+01 rms(broyden)= 0.11098E+01
rms(prec ) = 0.13046E+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 = 91482.96081830
-Hartree energ DENC = -115021.98946629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62796338
PAW double counting = 28301.57612687 -27478.88035403
entropy T*S EENTRO = -0.09277489
eigenvalues EBANDS = -1751.80716754
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.29703078 eV
energy without entropy = -217.20425589 energy(sigma->0) = -217.25064334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.9733904E+00 (-0.2318579E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9455633 magnetization
Broyden mixing:
rms(total) = 0.23029E+00 rms(broyden)= 0.23028E+00
rms(prec ) = 0.26120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1999
0.1999 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.53212401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61315893
PAW double counting = 28303.83147074 -27481.15618846
entropy T*S EENTRO = -0.09211333
eigenvalues EBANDS = -1751.25648593
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.32364034 eV
energy without entropy = -216.23152701 energy(sigma->0) = -216.27758367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.5816731E-01 (-0.1378683E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9366556 magnetization
Broyden mixing:
rms(total) = 0.11279E+00 rms(broyden)= 0.11279E+00
rms(prec ) = 0.12673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2520
0.2966 0.2966 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.75405495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61646731
PAW double counting = 28304.90393463 -27482.25614059
entropy T*S EENTRO = -0.09739390
eigenvalues EBANDS = -1750.94692724
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26547302 eV
energy without entropy = -216.16807912 energy(sigma->0) = -216.21677607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.6079244E-02 (-0.9023109E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9359234 magnetization
Broyden mixing:
rms(total) = 0.16597E+00 rms(broyden)= 0.16597E+00
rms(prec ) = 0.19339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2848
0.5094 0.3367 0.1730 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.64577238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62092831
PAW double counting = 28304.72343965 -27482.06152772
entropy T*S EENTRO = -0.09363806
eigenvalues EBANDS = -1751.08362378
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27155227 eV
energy without entropy = -216.17791421 energy(sigma->0) = -216.22473324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.9735568E-02 (-0.5940805E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9348884 magnetization
Broyden mixing:
rms(total) = 0.74229E-01 rms(broyden)= 0.74228E-01
rms(prec ) = 0.84761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3053
0.5098 0.5098 0.1993 0.1993 0.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.80645499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62504335
PAW double counting = 28304.07605019 -27481.40027416
entropy T*S EENTRO = -0.09900582
eigenvalues EBANDS = -1750.92581699
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26181670 eV
energy without entropy = -216.16281088 energy(sigma->0) = -216.21231379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2877853E-02 (-0.8569088E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9342264 magnetization
Broyden mixing:
rms(total) = 0.36452E-01 rms(broyden)= 0.36451E-01
rms(prec ) = 0.39966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5021
1.1142 1.1142 0.2916 0.2011 0.1825 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.81358495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62749983
PAW double counting = 28303.45557899 -27480.77151141
entropy T*S EENTRO = -0.09932371
eigenvalues EBANDS = -1750.92623932
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25893885 eV
energy without entropy = -216.15961514 energy(sigma->0) = -216.20927699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1135367E-03 (-0.4317750E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9332308 magnetization
Broyden mixing:
rms(total) = 0.30575E-01 rms(broyden)= 0.30575E-01
rms(prec ) = 0.33666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5300
1.6839 0.9303 0.3045 0.3045 0.1929 0.1848 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.91166209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63194258
PAW double counting = 28301.33592223 -27478.63560694
entropy T*S EENTRO = -0.09982161
eigenvalues EBANDS = -1750.84846827
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25905238 eV
energy without entropy = -216.15923077 energy(sigma->0) = -216.20914158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.7751145E-03 (-0.1917527E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9331052 magnetization
Broyden mixing:
rms(total) = 0.11364E-01 rms(broyden)= 0.11364E-01
rms(prec ) = 0.12460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5953
1.9455 0.9154 0.8383 0.3127 0.1088 0.1858 0.1928 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.93632217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63322170
PAW double counting = 28300.47618264 -27477.77069270
entropy T*S EENTRO = -0.09973460
eigenvalues EBANDS = -1750.82957386
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827727 eV
energy without entropy = -216.15854267 energy(sigma->0) = -216.20840997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.7240734E-04 (-0.6913729E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333062 magnetization
Broyden mixing:
rms(total) = 0.13292E-01 rms(broyden)= 0.13292E-01
rms(prec ) = 0.15101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6064
2.1424 1.0895 0.9147 0.1088 0.2968 0.2968 0.1878 0.1897 0.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.93778799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63322431
PAW double counting = 28299.72957170 -27477.02257563
entropy T*S EENTRO = -0.09975263
eigenvalues EBANDS = -1750.82967115
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25834968 eV
energy without entropy = -216.15859705 energy(sigma->0) = -216.20847336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.9741344E-04 (-0.3215332E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9334121 magnetization
Broyden mixing:
rms(total) = 0.63723E-02 rms(broyden)= 0.63722E-02
rms(prec ) = 0.72210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
2.3059 1.0408 1.0408 0.4646 0.3428 0.1088 0.2636 0.1868 0.1904 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.94716121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63309860
PAW double counting = 28299.34071606 -27476.63299678
entropy T*S EENTRO = -0.09976839
eigenvalues EBANDS = -1750.82078226
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25825226 eV
energy without entropy = -216.15848387 energy(sigma->0) = -216.20836807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.9100851E-05 (-0.1428358E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333871 magnetization
Broyden mixing:
rms(total) = 0.45491E-02 rms(broyden)= 0.45490E-02
rms(prec ) = 0.50580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.4527 1.1338 1.1338 0.7292 0.1088 0.3326 0.2760 0.2760 0.1948 0.1863
0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.96058474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63321427
PAW double counting = 28299.17533072 -27476.46710956
entropy T*S EENTRO = -0.09973623
eigenvalues EBANDS = -1750.80799934
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25824316 eV
energy without entropy = -216.15850693 energy(sigma->0) = -216.20837505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.8801719E-05 (-0.4613911E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9333166 magnetization
Broyden mixing:
rms(total) = 0.16064E-02 rms(broyden)= 0.16061E-02
rms(prec ) = 0.17720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.4676 1.1704 1.1704 0.7208 0.4216 0.1088 0.3493 0.3008 0.2539 0.1922
0.1862 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.97628573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63327542
PAW double counting = 28299.05788831 -27476.34944775
entropy T*S EENTRO = -0.09973984
eigenvalues EBANDS = -1750.79256649
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25823436 eV
energy without entropy = -216.15849452 energy(sigma->0) = -216.20836444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3178993E-05 (-0.6997026E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9333012 magnetization
Broyden mixing:
rms(total) = 0.10052E-02 rms(broyden)= 0.10047E-02
rms(prec ) = 0.11193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
2.4645 1.3458 1.0717 0.7559 0.7559 0.3657 0.1088 0.3116 0.2722 0.2722
0.1935 0.1864 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.97868792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63327329
PAW double counting = 28299.01475167 -27476.30640641
entropy T*S EENTRO = -0.09973509
eigenvalues EBANDS = -1750.79007479
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25823754 eV
energy without entropy = -216.15850245 energy(sigma->0) = -216.20836999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.6143247E-05 (-0.2161664E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9333073 magnetization
Broyden mixing:
rms(total) = 0.79439E-03 rms(broyden)= 0.79377E-03
rms(prec ) = 0.90047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
2.4620 1.5136 0.9705 0.9705 0.7879 0.3976 0.1088 0.3090 0.3090 0.2686
0.1860 0.1914 0.1891 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.97983798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324607
PAW double counting = 28298.95230133 -27476.24416985
entropy T*S EENTRO = -0.09972850
eigenvalues EBANDS = -1750.78869646
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25824368 eV
energy without entropy = -216.15851518 energy(sigma->0) = -216.20837943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4687285E-05 (-0.1071739E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9333128 magnetization
Broyden mixing:
rms(total) = 0.49888E-03 rms(broyden)= 0.49790E-03
rms(prec ) = 0.56965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
2.4609 1.6522 1.0244 1.0244 0.7495 0.6133 0.1088 0.3581 0.3330 0.2847
0.2586 0.1862 0.1862 0.1939 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.98066392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323284
PAW double counting = 28298.90375813 -27476.19576024
entropy T*S EENTRO = -0.09972889
eigenvalues EBANDS = -1750.78772801
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25824837 eV
energy without entropy = -216.15851948 energy(sigma->0) = -216.20838393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5154827E-05 (-0.6115166E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333169 magnetization
Broyden mixing:
rms(total) = 0.40894E-03 rms(broyden)= 0.40774E-03
rms(prec ) = 0.46901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
2.4409 2.4409 1.1623 1.1269 0.8334 0.8334 0.3764 0.1088 0.3297 0.2998
0.2608 0.2608 0.1944 0.1861 0.1886 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.98170860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323260
PAW double counting = 28298.85908261 -27476.15117720
entropy T*S EENTRO = -0.09972852
eigenvalues EBANDS = -1750.78659614
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25825353 eV
energy without entropy = -216.15852501 energy(sigma->0) = -216.20838927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.9905110E-05 (-0.7889907E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333206 magnetization
Broyden mixing:
rms(total) = 0.17454E-03 rms(broyden)= 0.17173E-03
rms(prec ) = 0.20662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
2.6379 2.4580 1.2726 1.0004 0.8908 0.8137 0.4576 0.4576 0.1088 0.3276
0.2887 0.2641 0.2555 0.1865 0.1865 0.1928 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.98420436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323624
PAW double counting = 28298.77593937 -27476.06820104
entropy T*S EENTRO = -0.09972860
eigenvalues EBANDS = -1750.78394677
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25826343 eV
energy without entropy = -216.15853483 energy(sigma->0) = -216.20839913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.3596764E-05 (-0.1917355E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333185 magnetization
Broyden mixing:
rms(total) = 0.11967E-03 rms(broyden)= 0.11553E-03
rms(prec ) = 0.14486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
2.9202 2.4416 1.3756 1.0494 1.0494 0.8187 0.8187 0.3911 0.1088 0.3374
0.3225 0.2947 0.2587 0.2587 0.1932 0.1868 0.1868 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.98552521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323974
PAW double counting = 28298.76260236 -27476.05489184
entropy T*S EENTRO = -0.09972862
eigenvalues EBANDS = -1750.78260517
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25826703 eV
energy without entropy = -216.15853841 energy(sigma->0) = -216.20840272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.4682908E-05 (-0.2011739E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333142 magnetization
Broyden mixing:
rms(total) = 0.10204E-03 rms(broyden)= 0.97153E-04
rms(prec ) = 0.12105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
3.0386 2.4475 1.4059 1.1115 1.1115 0.8226 0.8226 0.5179 0.4368 0.1088
0.3244 0.3146 0.2879 0.2642 0.2528 0.1933 0.1868 0.1868 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.98731973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324323
PAW double counting = 28298.75720581 -27476.04951385
entropy T*S EENTRO = -0.09972814
eigenvalues EBANDS = -1750.78080075
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827171 eV
energy without entropy = -216.15854357 energy(sigma->0) = -216.20840764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.2877179E-05 (-0.1051152E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333137 magnetization
Broyden mixing:
rms(total) = 0.13538E-03 rms(broyden)= 0.13173E-03
rms(prec ) = 0.15673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7892
3.5791 2.4701 1.8753 1.3382 0.9782 0.9234 0.9234 0.7621 0.4090 0.1088
0.3226 0.3218 0.2926 0.2628 0.2553 0.1867 0.1867 0.1931 0.1896 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.98815976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324043
PAW double counting = 28298.75952278 -27476.05184039
entropy T*S EENTRO = -0.09972855
eigenvalues EBANDS = -1750.77995082
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827459 eV
energy without entropy = -216.15854603 energy(sigma->0) = -216.20841031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.4151476E-05 (-0.2362024E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333140 magnetization
Broyden mixing:
rms(total) = 0.78652E-04 rms(broyden)= 0.72197E-04
rms(prec ) = 0.83248E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8020
3.9833 2.4790 2.0387 1.3430 0.9592 0.9592 0.8550 0.8181 0.4526 0.4295
0.1088 0.3384 0.3248 0.2901 0.2613 0.2550 0.1929 0.1872 0.1872 0.1880
0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.98943605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323765
PAW double counting = 28298.76461343 -27476.05694390
entropy T*S EENTRO = -0.09972774
eigenvalues EBANDS = -1750.77866385
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827874 eV
energy without entropy = -216.15855099 energy(sigma->0) = -216.20841487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1308184E-05 (-0.4447389E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333141 magnetization
Broyden mixing:
rms(total) = 0.62756E-04 rms(broyden)= 0.54449E-04
rms(prec ) = 0.62877E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8309
4.3984 2.5078 2.2078 1.3839 1.0576 1.0576 0.8516 0.8516 0.7232 0.1088
0.4123 0.3277 0.3181 0.3181 0.2918 0.2597 0.2568 0.1867 0.1867 0.1934
0.1902 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.98978097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323853
PAW double counting = 28298.76660058 -27476.05892711
entropy T*S EENTRO = -0.09972779
eigenvalues EBANDS = -1750.77832499
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25828005 eV
energy without entropy = -216.15855225 energy(sigma->0) = -216.20841615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1260203E-05 (-0.4460760E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333141 magnetization
Broyden mixing:
rms(total) = 0.49112E-04 rms(broyden)= 0.37927E-04
rms(prec ) = 0.43474E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8529
4.7118 2.5430 2.2946 1.4476 1.1381 1.1381 0.8567 0.8567 0.6981 0.6981
0.4101 0.1088 0.3396 0.3253 0.2959 0.2879 0.2621 0.2552 0.1868 0.1868
0.1932 0.1894 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.99003890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324077
PAW double counting = 28298.76969046 -27476.06200425
entropy T*S EENTRO = -0.09972793
eigenvalues EBANDS = -1750.77808316
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25828131 eV
energy without entropy = -216.15855338 energy(sigma->0) = -216.20841734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8442912E-06 (-0.2271286E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333138 magnetization
Broyden mixing:
rms(total) = 0.43599E-04 rms(broyden)= 0.30451E-04
rms(prec ) = 0.34652E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8905
5.2467 2.7181 2.4111 1.6910 1.2002 1.2002 0.9125 0.9125 0.7743 0.7743
0.1088 0.4104 0.3337 0.3190 0.3028 0.3028 0.2898 0.2609 0.2554 0.1868
0.1868 0.1933 0.1895 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.99019953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324332
PAW double counting = 28298.77124036 -27476.06354017
entropy T*S EENTRO = -0.09972803
eigenvalues EBANDS = -1750.77793981
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25828215 eV
energy without entropy = -216.15855412 energy(sigma->0) = -216.20841813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.6954833E-06 (-0.2746496E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333132 magnetization
Broyden mixing:
rms(total) = 0.34301E-04 rms(broyden)= 0.14247E-04
rms(prec ) = 0.17122E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
5.5737 2.9296 2.4490 1.7824 1.1994 1.1994 0.9230 0.9230 0.7802 0.7802
0.6382 0.4114 0.1088 0.3413 0.3250 0.3130 0.2905 0.2553 0.2619 0.2619
0.1868 0.1868 0.1932 0.1895 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.99035524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324614
PAW double counting = 28298.77253020 -27476.06481420
entropy T*S EENTRO = -0.09972832
eigenvalues EBANDS = -1750.77780315
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25828285 eV
energy without entropy = -216.15855453 energy(sigma->0) = -216.20841869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.3107343E-06 (-0.9704786E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333128 magnetization
Broyden mixing:
rms(total) = 0.32893E-04 rms(broyden)= 0.10409E-04
rms(prec ) = 0.12629E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
5.7707 3.1008 2.4633 1.8453 1.2625 1.1146 0.9146 0.9146 0.8604 0.8604
0.7420 0.1088 0.4112 0.3364 0.3227 0.3242 0.3242 0.2899 0.2619 0.2562
0.2562 0.1868 0.1868 0.1932 0.1895 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.99042285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324704
PAW double counting = 28298.77276110 -27476.06503809
entropy T*S EENTRO = -0.09972832
eigenvalues EBANDS = -1750.77774375
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25828316 eV
energy without entropy = -216.15855484 energy(sigma->0) = -216.20841900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1661647E-06 (-0.5385234E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333126 magnetization
Broyden mixing:
rms(total) = 0.32554E-04 rms(broyden)= 0.92810E-05
rms(prec ) = 0.11190E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
5.9143 3.2178 2.4717 1.8989 1.3280 1.0858 1.0858 0.8798 0.8798 0.7851
0.7851 0.5293 0.4110 0.1088 0.3448 0.3266 0.3195 0.2900 0.2629 0.2578
0.2578 0.1868 0.1868 0.1932 0.1895 0.1914 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.99044600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324721
PAW double counting = 28298.77252434 -27476.06479825
entropy T*S EENTRO = -0.09972832
eigenvalues EBANDS = -1750.77772403
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25828332 eV
energy without entropy = -216.15855501 energy(sigma->0) = -216.20841917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1115259E-06 (-0.3343702E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333125 magnetization
Broyden mixing:
rms(total) = 0.32276E-04 rms(broyden)= 0.82537E-05
rms(prec ) = 0.98021E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9346
6.1694 3.3869 2.4883 2.0389 1.5165 1.1854 1.1854 0.8976 0.8976 0.8079
0.8079 0.7347 0.1088 0.4111 0.3458 0.3342 0.3175 0.3175 0.2907 0.2554
0.2613 0.2676 0.1868 0.1868 0.1895 0.1932 0.1915 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.99044048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324711
PAW double counting = 28298.77199612 -27476.06426922
entropy T*S EENTRO = -0.09972832
eigenvalues EBANDS = -1750.77773035
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25828344 eV
energy without entropy = -216.15855511 energy(sigma->0) = -216.20841927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1288208E-06 (-0.3570988E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333125 magnetization
Broyden mixing:
rms(total) = 0.31655E-04 rms(broyden)= 0.53360E-05
rms(prec ) = 0.63064E-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
6.3588 3.5111 2.4971 2.2150 1.6541 1.2010 1.2010 0.9155 0.9155 0.8260
0.8260 0.7446 0.4529 0.1088 0.4115 0.3581 0.3283 0.3283 0.2967 0.2897
0.2619 0.2554 0.2583 0.1868 0.1868 0.1895 0.1914 0.1932 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.99041237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324656
PAW double counting = 28298.77099097 -27476.06326481
entropy T*S EENTRO = -0.09972829
eigenvalues EBANDS = -1750.77775734
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25828356 eV
energy without entropy = -216.15855528 energy(sigma->0) = -216.20841942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.7022754E-07 (-0.1674961E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.96081830
-Hartree energ DENC = -115021.99037521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63324607
PAW double counting = 28298.77030910 -27476.06258456
entropy T*S EENTRO = -0.09972827
eigenvalues EBANDS = -1750.77779248
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25828363 eV
energy without entropy = -216.15855536 energy(sigma->0) = -216.20841950
--------------------------------------------------------------------------------------------------------
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 -38.3596
6 -38.3725 7 -55.0344 8 -55.0576 9 -75.8931 10 -75.9036
11 -75.8992 12 -75.8899 13 -75.8897 14 -75.9062 15 -75.9026
16 -75.9028 17 -75.8981 18 -75.8978 19 -75.8928 20 -75.9104
21 -75.9034 22 -75.8960 23 -75.9042 24 -75.9034 25 -75.8943
26 -75.8981 27 -75.8997 28 -75.8953 29 -75.9007 30 -75.9002
31 -75.8971 32 -75.8820 33 -75.9054 34 -75.9039 35 -75.8974
36 -75.8988 37 -75.9027 38 -75.8971 39 -75.8965 40 -75.8970
E-fermi : -2.2439 XC(G=0): -3.6438 alpha+bet : -3.3746
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -15.3766 2.00000
2 -11.8559 2.00000
3 -10.5635 2.00000
4 -9.0344 2.00000
5 -8.7769 2.00000
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145 -2.8839 2.00000
146 -2.8230 2.00000
147 -2.8211 2.00000
148 -2.8174 2.00000
149 -2.8139 2.00000
150 -2.7828 2.00000
151 -2.7819 2.00000
152 -2.7599 2.00000
153 -2.7548 2.00000
154 -2.6760 2.00000
155 -2.6739 2.00000
156 -2.5869 2.00000
157 -2.5859 2.00000
158 -2.5781 2.00000
159 -2.5586 2.00000
160 -2.5239 2.00000
161 -2.5236 2.00000
162 -2.4741 2.00000
163 -2.4727 2.00000
164 -2.4692 2.00000
165 -2.4682 2.00000
166 -2.3091 1.93491
167 -2.3056 1.91918
168 -2.2359 0.82082
169 -2.2324 0.74532
170 -2.2256 0.60553
171 -2.2219 0.53444
172 -2.1569 0.01383
173 -2.1567 0.01368
174 -2.1550 0.01197
175 -2.1533 0.01039
176 -2.0290 0.00000
177 -2.0250 0.00000
178 -2.0230 0.00000
179 -2.0197 0.00000
180 -1.9214 0.00000
181 -1.9052 0.00000
182 -0.7763 0.00000
183 -0.7732 0.00000
184 -0.7633 0.00000
185 -0.7603 0.00000
186 -0.5595 0.00000
187 -0.5503 0.00000
188 0.1231 0.00000
189 0.1284 0.00000
190 0.1305 0.00000
191 0.1321 0.00000
192 0.2008 0.00000
193 0.2306 0.00000
194 1.5873 0.00000
195 1.5924 0.00000
196 1.5999 0.00000
197 1.6033 0.00000
198 1.7066 0.00000
199 1.7607 0.00000
200 2.8793 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-2.298 -3.951 0.002 0.001 0.000
-3.951 -6.709 0.005 0.003 0.001
0.002 0.005 -0.345 0.002 0.001
0.001 0.003 0.002 -0.348 0.000
0.000 0.001 0.001 0.000 -0.349
total augmentation occupancy for first ion, spin component: 1
3.341 -0.558 -0.370 -0.203 -0.047
-0.558 0.111 0.064 0.035 0.008
-0.370 0.064 0.043 0.019 0.004
-0.203 0.035 0.019 0.019 0.002
-0.047 0.008 0.004 0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 416.42684 416.42684 416.42684
Ewald 109102.47592109014.60155************ -69.08434 9.24927 -13.54533
Hartree113262.75837113196.84171************ -52.89991 6.32164 -9.98594
E(xc) -1454.87366 -1454.92185 -1474.85308 -0.02506 0.00877 -0.01022
Local ************************232294.03337 124.56455 -15.52326 24.08994
n-local 118.16520 117.25932 15.12371 -0.64125 0.06103 -0.12168
augment 1641.63316 1641.74890 1775.45722 -0.02759 -0.08017 -0.02939
Kinetic 4725.29109 4723.27544 5045.57175 -1.97150 0.04274 -0.35468
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.2961996 -49.4999546 -0.0332264 -0.0851028 0.0800179 0.0426974
in kB -31.7904922 -31.9218912 -0.0214273 -0.0548817 0.0516025 0.0275350
external PRESSURE = -21.2446035 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.107E+01 -.546E+02 -.179E+03 -.473E+00 0.594E+02 0.181E+03 -.599E+00 -.478E+01 -.261E+01 0.979E-06 0.182E-05 -.909E-06
0.467E+02 0.267E+02 -.180E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 0.116E-05 0.154E-05 0.138E-05
0.308E+02 -.162E+02 -.132E+03 -.330E+02 0.173E+02 0.127E+03 0.218E+01 -.112E+01 0.476E+01 0.140E-05 0.413E-05 0.239E-07
-.312E+02 0.170E+02 -.194E+03 0.335E+02 -.183E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 0.803E-06 0.436E-06 0.315E-06
-.464E+02 -.270E+02 -.147E+03 0.500E+02 0.299E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 0.229E-05 0.259E-05 -.124E-05
-.791E+00 0.541E+02 -.147E+03 0.183E+00 -.588E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 0.253E-05 0.131E-05 0.749E-06
0.656E+02 -.370E+02 -.654E+03 -.657E+02 0.370E+02 0.654E+03 0.121E+00 -.781E-01 -.535E-01 0.388E-05 0.105E-04 0.108E-05
-.657E+02 0.368E+02 -.652E+03 0.657E+02 -.368E+02 0.652E+03 -.640E-01 -.120E-01 -.360E-01 0.673E-05 0.722E-05 0.817E-06
-.285E+01 -.470E+01 0.115E+04 0.286E+01 0.473E+01 -.115E+04 -.533E-01 -.392E-01 -.717E+00 -.697E-05 -.601E-04 -.570E-05
-.376E+01 -.635E+01 -.103E+04 0.377E+01 0.626E+01 0.103E+04 -.789E-02 0.214E+00 0.697E+00 -.310E-05 -.644E-04 -.129E-04
-.181E+00 -.106E+01 0.114E+04 0.169E+00 0.105E+01 -.114E+04 0.568E-02 0.879E-02 -.714E+00 -.344E-04 -.378E-04 -.855E-05
0.112E+02 0.138E+02 -.103E+04 -.112E+02 -.138E+02 0.103E+04 0.154E-01 -.152E-01 0.698E+00 -.474E-04 -.376E-04 0.252E-05
-.167E+01 -.128E+01 0.114E+04 0.166E+01 0.129E+01 -.114E+04 0.171E-01 0.802E-02 -.712E+00 -.813E-05 -.512E-04 -.688E-05
0.421E+01 0.261E+01 -.103E+04 -.422E+01 -.261E+01 0.103E+04 0.138E-01 0.202E-01 0.688E+00 0.254E-04 -.388E-04 -.370E-05
0.154E+01 0.508E+01 0.114E+04 -.154E+01 -.506E+01 -.114E+04 -.148E-01 -.475E-01 -.680E+00 0.232E-06 -.681E-04 -.355E-04
-.413E+01 0.145E+01 -.103E+04 0.413E+01 -.145E+01 0.103E+04 0.218E-02 0.143E-01 0.679E+00 -.377E-04 -.664E-05 -.108E-04
-.152E+01 0.111E+01 0.114E+04 0.152E+01 -.113E+01 -.114E+04 -.266E-01 0.216E-01 -.694E+00 -.507E-04 0.349E-04 -.260E-05
0.142E+02 0.575E+01 -.102E+04 -.142E+02 -.574E+01 0.102E+04 0.259E-01 0.740E-02 0.702E+00 -.684E-04 0.491E-04 -.144E-04
-.609E+01 -.162E+01 0.115E+04 0.608E+01 0.161E+01 -.115E+04 0.321E-02 0.173E-01 -.719E+00 -.144E-04 0.230E-06 -.379E-05
-.472E+01 -.453E+01 -.103E+04 0.473E+01 0.455E+01 0.103E+04 0.440E-02 -.291E-01 0.687E+00 -.779E-05 -.952E-08 -.231E-04
0.627E+01 0.359E+01 0.115E+04 -.627E+01 -.360E+01 -.115E+04 -.227E-01 0.159E-01 -.702E+00 -.496E-04 0.349E-04 -.344E-04
0.330E+02 0.198E+02 -.965E+03 -.331E+02 -.199E+02 0.964E+03 0.702E-01 0.689E-01 0.782E+00 0.105E-04 0.739E-04 0.221E-05
0.387E+01 -.123E+01 0.114E+04 -.388E+01 0.122E+01 -.114E+04 -.105E-01 0.164E-01 -.707E+00 -.373E-04 0.298E-04 -.453E-05
-.275E+02 -.215E+02 -.989E+03 0.275E+02 0.215E+02 0.989E+03 -.509E-01 -.542E-01 0.685E+00 -.749E-05 -.406E-05 -.278E-04
0.474E+01 -.362E+01 0.115E+04 -.473E+01 0.363E+01 -.114E+04 -.406E-01 0.123E-01 -.711E+00 -.484E-05 -.269E-04 0.181E-04
0.496E+01 -.176E+02 -.102E+04 -.499E+01 0.177E+02 0.102E+04 0.236E-01 -.180E-01 0.700E+00 0.597E-05 -.299E-04 -.130E-05
-.189E+00 0.736E+01 0.114E+04 0.198E+00 -.732E+01 -.114E+04 -.179E-01 -.733E-01 -.712E+00 0.333E-04 -.220E-04 -.383E-05
-.143E+02 0.196E+02 -.102E+04 0.143E+02 -.196E+02 0.101E+04 -.124E-01 0.587E-01 0.702E+00 0.298E-04 0.316E-05 -.137E-04
0.510E-01 -.788E+01 0.115E+04 -.430E-01 0.788E+01 -.115E+04 -.997E-02 0.878E-02 -.721E+00 0.199E-04 -.342E-04 0.174E-04
-.559E+01 -.222E+02 -.102E+04 0.560E+01 0.223E+02 0.102E+04 -.135E-01 -.321E-02 0.687E+00 -.283E-04 -.529E-04 -.638E-05
-.117E+01 0.384E+00 0.114E+04 0.118E+01 -.379E+00 -.114E+04 -.252E-01 -.323E-02 -.692E+00 0.120E-05 0.157E-04 0.796E-05
0.735E+01 0.345E+02 -.101E+04 -.736E+01 -.345E+02 0.101E+04 -.492E-03 0.223E-01 0.707E+00 0.550E-04 -.298E-04 0.385E-05
0.205E+01 0.655E+01 0.116E+04 -.205E+01 -.656E+01 -.116E+04 -.549E-03 0.136E-01 -.741E+00 0.618E-04 0.418E-04 -.281E-04
-.214E+02 0.184E+02 -.940E+03 0.214E+02 -.184E+02 0.939E+03 -.407E-01 0.725E-01 0.973E+00 0.689E-04 0.526E-04 -.195E-04
0.670E+01 -.215E+01 0.116E+04 -.668E+01 0.216E+01 -.116E+04 -.223E-01 -.175E-01 -.751E+00 0.129E-04 0.651E-04 -.467E-05
0.379E+01 -.359E+02 -.952E+03 -.381E+01 0.359E+02 0.952E+03 0.165E-01 -.583E-01 0.824E+00 0.181E-04 0.435E-04 -.193E-04
-.674E+01 0.397E+01 0.115E+04 0.675E+01 -.397E+01 -.115E+04 0.116E-02 0.230E-01 -.729E+00 0.385E-04 0.434E-04 0.460E-06
-.257E+02 0.605E+01 -.101E+04 0.258E+02 -.606E+01 0.101E+04 -.456E-01 0.114E-01 0.712E+00 -.113E-04 0.148E-04 -.293E-04
-.450E+01 -.377E+01 0.116E+04 0.451E+01 0.377E+01 -.116E+04 -.160E-01 0.880E-02 -.765E+00 0.387E-04 0.324E-04 0.275E-06
0.279E+02 -.143E+02 -.101E+04 -.279E+02 0.144E+02 0.100E+04 0.476E-01 -.171E-02 0.721E+00 -.277E-05 0.453E-04 -.125E-04
-----------------------------------------------------------------------------------------------
-.552E-01 0.258E-01 -.169E+00 -.426E-13 -.497E-13 0.114E-12 -.130E+00 0.193E+00 0.691E-01 0.193E-04 0.459E-04 -.278E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.001106 -0.050385 -0.004056
1.72877 6.34006 21.85320 0.037931 0.022585 -0.010970
2.03113 7.16226 20.31022 0.023777 -0.009581 0.064307
4.24356 5.94656 22.12675 -0.018222 0.003545 -0.028171
4.53293 6.78805 20.59062 -0.024144 -0.034672 0.044464
3.66284 5.23816 20.60634 0.015807 0.038760 0.038497
2.47115 6.93420 21.29858 -0.007797 -0.004335 0.022301
3.79557 6.18903 21.15042 0.016605 -0.005635 0.019786
0.01306 0.14913 15.29676 -0.035882 -0.013254 -0.008740
1.39124 0.92603 17.64826 0.007910 0.115385 0.002703
-1.37117 2.53756 15.29929 -0.001656 -0.001249 -0.001572
0.00842 3.33205 17.65104 0.015746 -0.018407 -0.012946
2.77153 0.14588 15.29781 0.012102 0.011012 0.003307
4.15107 0.94029 17.64688 0.005919 0.009772 -0.003904
1.39177 2.54106 15.30561 -0.011463 -0.031520 0.010589
8.29549 3.33238 17.64795 0.006203 0.006411 -0.003910
-2.75023 4.92788 15.30074 -0.012878 -0.006004 -0.003576
-1.37291 5.72409 17.65226 -0.003299 0.012142 -0.003270
-4.13239 7.31973 15.29942 -0.005529 -0.002711 -0.007049
-2.75245 8.11809 17.64872 0.021879 -0.021117 0.003753
0.00955 4.92841 15.30336 -0.019779 -0.002550 -0.010536
1.38665 5.72441 17.64269 0.001412 0.001329 -0.006133
-1.37081 7.32007 15.30708 -0.010102 0.003071 -0.014357
5.53529 8.11839 17.64166 -0.009427 -0.020281 0.002007
5.53538 0.14579 15.30123 -0.023025 0.010899 0.000981
6.91300 0.94317 17.64831 0.002095 0.003874 -0.003920
4.15322 2.54264 15.30349 -0.004537 -0.047330 -0.002895
5.53544 3.32993 17.64989 0.005646 0.001908 -0.006835
8.29592 0.14587 15.30019 0.002704 0.008567 -0.011290
9.67740 0.94184 17.64497 0.002815 0.011584 -0.003298
6.91567 2.53771 15.29897 -0.008000 -0.003268 0.000340
2.77125 3.33022 17.65221 -0.010176 -0.025499 -0.014356
2.77098 4.92932 15.30266 -0.000976 0.004546 -0.005987
4.15504 5.72195 17.64030 0.016009 0.011851 -0.006611
1.38983 7.32268 15.29934 -0.001468 -0.016001 -0.015863
2.76857 8.11886 17.63985 0.001026 0.010644 -0.003628
5.53441 4.92754 15.30211 0.006525 0.012585 -0.011580
6.91766 5.72515 17.64668 0.006998 0.000364 -0.002044
4.15288 7.32129 15.29832 -0.002372 0.002844 -0.000152
0.00686 8.11846 17.64888 0.002731 0.010121 -0.005387
-----------------------------------------------------------------------------------
total drift: -0.185609 0.218412 -0.099837
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2582836344 eV
energy without entropy= -216.1585553607 energy(sigma->0) = -216.20841950
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.778
12 0.364 0.208 7.206 7.778
13 0.364 0.208 7.206 7.778
14 0.365 0.209 7.205 7.779
15 0.365 0.209 7.205 7.778
16 0.365 0.209 7.205 7.779
17 0.365 0.209 7.205 7.779
18 0.365 0.208 7.206 7.779
19 0.364 0.208 7.206 7.779
20 0.365 0.210 7.204 7.780
21 0.365 0.209 7.205 7.779
22 0.364 0.208 7.208 7.781
23 0.365 0.209 7.205 7.779
24 0.365 0.209 7.206 7.781
25 0.364 0.208 7.206 7.778
26 0.365 0.209 7.206 7.779
27 0.365 0.208 7.205 7.778
28 0.365 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 7.778
32 0.364 0.207 7.208 7.779
33 0.365 0.209 7.205 7.779
34 0.363 0.208 7.208 7.779
35 0.365 0.208 7.206 7.779
36 0.364 0.209 7.209 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 0.208 7.207 7.780
--------------------------------------------------
tot 14.00 9.67 230.64 254.31
total amount of memory used by VASP MPI-rank0 1903387. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16900. 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): 948.192
User time (sec): 942.405
System time (sec): 5.787
Elapsed time (sec): 948.605
Maximum memory used (kb): 2955388.
Average memory used (kb): N/A
Minor page faults: 329093
Major page faults: 0
Voluntary context switches: 9933