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 22:48:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 520.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 5
EDIFF = 1.0e-07
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 100
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.32 0.77 1.30
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Pt 04Feb2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 11.63, 23.26] = [ 37.87,151.49] Ry
Optimized for a Real-space Cutoff 1.14 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 11.629 19.460 0.27E-03 0.65E-03 0.17E-06
0 8 11.629 12.209 0.25E-03 0.62E-03 0.16E-06
1 7 11.629 4.655 0.29E-03 0.85E-04 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 11.56, 23.12] = [ 37.43,149.72] Ry
Optimized for a Real-space Cutoff 1.04 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 11.561 115.676 0.20E-03 0.60E-03 0.21E-06
0 7 11.561 87.132 0.20E-03 0.59E-03 0.21E-06
1 7 11.561 4.429 0.23E-03 0.35E-03 0.15E-06
1 7 11.561 2.733 0.18E-03 0.25E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 14.36
optimisation between [QCUT,QGAM] = [ 11.63, 23.27] = [ 37.90,151.59] Ry
Optimized for a Real-space Cutoff 1.45 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 11.633 66.195 0.39E-03 0.88E-04 0.25E-06
2 9 11.633 64.643 0.39E-03 0.88E-04 0.25E-06
0 10 11.633 95.520 0.13E-03 0.10E-04 0.16E-06
0 10 11.633 63.403 0.12E-03 0.10E-04 0.16E-06
1 10 11.633 19.961 0.25E-03 0.48E-03 0.25E-06
1 10 11.633 13.289 0.21E-03 0.40E-03 0.21E-06
PAW_PBE H 15Jun2001 :
energy of atom 1 EATOM= -12.4884
kinetic energy error for atom= 0.0014 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0071 (will be added to EATOM!!)
PAW_PBE Pt 04Feb2005 :
energy of atom 3 EATOM= -729.1176
kinetic energy error for atom= 0.0032 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.648 0.825 0.929- 7 1.10
2 0.488 0.663 0.930- 7 1.10
3 0.558 0.749 0.864- 7 1.11
4 0.695 0.622 0.941- 8 1.10
5 0.765 0.709 0.876- 8 1.10
6 0.605 0.547 0.877- 8 1.10
7 0.586 0.725 0.906- 1 1.10 2 1.10 3 1.11 8 1.53
8 0.667 0.647 0.900- 4 1.10 5 1.10 6 1.10 7 1.53
9 0.009 0.016 0.651- 13 2.76 11 2.76 15 2.76 29 2.76 19 2.76 39 2.77 24 2.84 30 2.84
10 2.84
10 0.175 0.098 0.751- 32 2.76 24 2.76 14 2.76 30 2.76 12 2.76 20 2.77 15 2.84 9 2.84
13 2.84
11 0.008 0.265 0.651- 17 2.76 9 2.76 31 2.76 21 2.76 29 2.76 15 2.76 30 2.84 16 2.84
12 2.84
12 0.175 0.348 0.751- 30 2.76 16 2.76 22 2.76 10 2.76 18 2.76 32 2.76 15 2.84 21 2.84
11 2.84
13 0.258 0.015 0.651- 9 2.76 19 2.76 23 2.76 25 2.76 15 2.76 27 2.77 14 2.84 10 2.84
20 2.84
14 0.425 0.098 0.751- 20 2.75 40 2.76 32 2.76 10 2.76 28 2.76 26 2.76 25 2.84 13 2.84
27 2.84
15 0.259 0.266 0.651- 33 2.76 21 2.76 9 2.76 27 2.76 11 2.76 13 2.76 32 2.83 12 2.84
10 2.84
16 0.925 0.348 0.751- 28 2.76 26 2.76 12 2.76 18 2.76 38 2.76 30 2.76 31 2.84 11 2.84
17 2.84
17 0.009 0.515 0.651- 11 2.76 21 2.76 31 2.76 23 2.76 19 2.76 37 2.76 38 2.84 16 2.84
18 2.84
18 0.175 0.598 0.751- 20 2.76 38 2.76 22 2.76 16 2.76 12 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 2.85
20 0.176 0.849 0.751- 40 2.74 14 2.75 18 2.76 10 2.77 38 2.77 24 2.77 23 2.83 13 2.84
19 2.85
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 20 2.83 40 2.83
18 2.84
24 0.925 0.849 0.751- 10 2.76 30 2.76 38 2.76 34 2.77 36 2.77 20 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 10 2.76 24 2.76 36 2.76 26 2.76 29 2.84 11 2.84
9 2.84
31 0.759 0.265 0.651- 37 2.76 11 2.76 17 2.76 29 2.76 25 2.76 27 2.76 16 2.84 28 2.84
26 2.84
32 0.425 0.348 0.751- 10 2.76 14 2.76 12 2.76 34 2.76 28 2.76 22 2.77 15 2.83 27 2.84
33 2.84
33 0.508 0.515 0.651- 15 2.76 27 2.76 21 2.76 39 2.76 35 2.76 37 2.76 34 2.83 22 2.83
32 2.84
34 0.675 0.598 0.750- 28 2.76 38 2.76 32 2.76 24 2.77 22 2.77 36 2.77 37 2.83 33 2.83
39 2.84
35 0.508 0.765 0.651- 25 2.76 23 2.76 29 2.76 39 2.76 33 2.76 21 2.76 36 2.83 22 2.84
40 2.84
36 0.675 0.849 0.750- 26 2.76 40 2.76 30 2.76 22 2.76 24 2.77 34 2.77 35 2.83 29 2.83
39 2.83
37 0.758 0.515 0.651- 27 2.76 31 2.76 19 2.76 17 2.76 33 2.76 39 2.76 34 2.83 38 2.84
28 2.84
38 0.925 0.598 0.751- 18 2.76 16 2.76 34 2.76 24 2.76 28 2.77 20 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- 20 2.74 14 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
0.176466150 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
0.17510951 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
0.17646615 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 0.94102938 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
-2.73745210 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 1903384. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16897. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 87
(NGX =128 NGY =128 NGZ =280)
gives a total of 146247 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2845
Maximum index for augmentation-charges 108530 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.131
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2163537E+03 (-0.1730511E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9314599 magnetization
Broyden mixing:
rms(total) = 0.25706E+00 rms(broyden)= 0.25706E+00
rms(prec ) = 0.31065E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.77659587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63003404
PAW double counting = 28299.81373995 -27477.11237249
entropy T*S EENTRO = -0.10376637
eigenvalues EBANDS = -1751.01766041
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35374803 eV
energy without entropy = -216.24998166 energy(sigma->0) = -216.30186485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9228541E+00 (-0.2227180E+00)
number of electron 334.0000009 magnetization
augmentation part 99.8697422 magnetization
Broyden mixing:
rms(total) = 0.11065E+01 rms(broyden)= 0.11065E+01
rms(prec ) = 0.13007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1767
0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.90611541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63043364
PAW double counting = 28301.54148219 -27478.84695933
entropy T*S EENTRO = -0.08681693
eigenvalues EBANDS = -1751.82149938
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.27660211 eV
energy without entropy = -217.18978519 energy(sigma->0) = -217.23319365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.9567342E+00 (-0.2767804E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9460289 magnetization
Broyden mixing:
rms(total) = 0.22754E+00 rms(broyden)= 0.22754E+00
rms(prec ) = 0.25816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1964
0.1964 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.47548947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61484143
PAW double counting = 28303.73427170 -27481.05845783
entropy T*S EENTRO = -0.09138031
eigenvalues EBANDS = -1751.25652654
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.31986792 eV
energy without entropy = -216.22848761 energy(sigma->0) = -216.27417776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.5376024E-01 (-0.1372683E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9367335 magnetization
Broyden mixing:
rms(total) = 0.11678E+00 rms(broyden)= 0.11678E+00
rms(prec ) = 0.13178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2459
0.2894 0.2894 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.72090088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61744495
PAW double counting = 28304.77094331 -27482.12243113
entropy T*S EENTRO = -0.09705843
eigenvalues EBANDS = -1750.92697861
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26610768 eV
energy without entropy = -216.16904925 energy(sigma->0) = -216.21757846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5267328E-02 (-0.1012483E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9358702 magnetization
Broyden mixing:
rms(total) = 0.16393E+00 rms(broyden)= 0.16393E+00
rms(prec ) = 0.19083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2864
0.5341 0.3207 0.1730 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.61192990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62167851
PAW double counting = 28304.63349353 -27481.97147148
entropy T*S EENTRO = -0.09355075
eigenvalues EBANDS = -1751.06246803
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27137500 eV
energy without entropy = -216.17782425 energy(sigma->0) = -216.22459963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9476983E-02 (-0.5740516E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9348530 magnetization
Broyden mixing:
rms(total) = 0.71541E-01 rms(broyden)= 0.71540E-01
rms(prec ) = 0.81391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3064
0.5149 0.5149 0.1971 0.1971 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.76434429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62583275
PAW double counting = 28303.96546821 -27481.28957411
entropy T*S EENTRO = -0.09884674
eigenvalues EBANDS = -1750.91330695
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26189802 eV
energy without entropy = -216.16305128 energy(sigma->0) = -216.21247465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2795582E-02 (-0.8339668E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9341926 magnetization
Broyden mixing:
rms(total) = 0.35360E-01 rms(broyden)= 0.35360E-01
rms(prec ) = 0.38739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5100
1.1375 1.1375 0.2936 0.2002 0.1824 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.77524565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62809441
PAW double counting = 28303.34153698 -27480.65751883
entropy T*S EENTRO = -0.09929742
eigenvalues EBANDS = -1750.90954505
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25910244 eV
energy without entropy = -216.15980502 energy(sigma->0) = -216.20945373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1364270E-03 (-0.4595107E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9332271 magnetization
Broyden mixing:
rms(total) = 0.29738E-01 rms(broyden)= 0.29738E-01
rms(prec ) = 0.32813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
1.7288 0.9433 0.3068 0.3068 0.1932 0.1844 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.87293937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63240147
PAW double counting = 28301.27271975 -27478.57220786
entropy T*S EENTRO = -0.09971578
eigenvalues EBANDS = -1750.83237018
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25923886 eV
energy without entropy = -216.15952308 energy(sigma->0) = -216.20938097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.7464371E-03 (-0.2012315E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9330792 magnetization
Broyden mixing:
rms(total) = 0.10750E-01 rms(broyden)= 0.10750E-01
rms(prec ) = 0.11720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
1.9484 0.9163 0.8380 0.1089 0.3128 0.1858 0.1921 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.89373143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63371473
PAW double counting = 28300.44934019 -27477.74363827
entropy T*S EENTRO = -0.09964662
eigenvalues EBANDS = -1750.81740415
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25849243 eV
energy without entropy = -216.15884581 energy(sigma->0) = -216.20866912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.9293344E-05 (-0.6183455E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9332774 magnetization
Broyden mixing:
rms(total) = 0.93201E-02 rms(broyden)= 0.93200E-02
rms(prec ) = 0.10293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6227
2.1774 1.0419 0.9957 0.3237 0.3237 0.1089 0.1865 0.1909 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.89448106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63346010
PAW double counting = 28299.78935024 -27477.08255223
entropy T*S EENTRO = -0.09969287
eigenvalues EBANDS = -1750.81745901
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25850172 eV
energy without entropy = -216.15880885 energy(sigma->0) = -216.20865529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.3627851E-04 (-0.2503350E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333932 magnetization
Broyden mixing:
rms(total) = 0.59579E-02 rms(broyden)= 0.59578E-02
rms(prec ) = 0.67333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6278
2.3146 1.0668 1.0668 0.4777 0.3542 0.1089 0.1864 0.1911 0.2559 0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.90387881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63335611
PAW double counting = 28299.36548317 -27476.65789492
entropy T*S EENTRO = -0.09966888
eigenvalues EBANDS = -1750.80873523
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846544 eV
energy without entropy = -216.15879657 energy(sigma->0) = -216.20863100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2331657E-05 (-0.1092241E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333658 magnetization
Broyden mixing:
rms(total) = 0.50666E-02 rms(broyden)= 0.50665E-02
rms(prec ) = 0.57715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
2.4408 1.1382 1.1382 0.7198 0.3472 0.1089 0.2796 0.2796 0.1880 0.1880
0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.91561706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63340753
PAW double counting = 28299.20382866 -27476.49586191
entropy T*S EENTRO = -0.09965906
eigenvalues EBANDS = -1750.79743438
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846311 eV
energy without entropy = -216.15880406 energy(sigma->0) = -216.20863358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1243134E-04 (-0.4989027E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9332893 magnetization
Broyden mixing:
rms(total) = 0.19368E-02 rms(broyden)= 0.19365E-02
rms(prec ) = 0.21393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
2.4673 1.1782 1.1782 0.7438 0.3623 0.3623 0.3061 0.1089 0.2527 0.1856
0.1910 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.92869463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63345404
PAW double counting = 28299.08474987 -27476.37654578
entropy T*S EENTRO = -0.09965626
eigenvalues EBANDS = -1750.78463105
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845068 eV
energy without entropy = -216.15879442 energy(sigma->0) = -216.20862255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1037562E-05 (-0.8712108E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332702 magnetization
Broyden mixing:
rms(total) = 0.91988E-03 rms(broyden)= 0.91934E-03
rms(prec ) = 0.10208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
2.4644 1.3449 1.0883 0.7476 0.7476 0.3938 0.1089 0.3127 0.2810 0.2646
0.1925 0.1874 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93167344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63345342
PAW double counting = 28299.03272957 -27476.32456993
entropy T*S EENTRO = -0.09965290
eigenvalues EBANDS = -1750.78161155
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845172 eV
energy without entropy = -216.15879881 energy(sigma->0) = -216.20862527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5638245E-05 (-0.2256016E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332831 magnetization
Broyden mixing:
rms(total) = 0.69278E-03 rms(broyden)= 0.69208E-03
rms(prec ) = 0.77002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
2.4610 1.5299 0.9952 0.9952 0.7791 0.3937 0.1089 0.3172 0.3172 0.2772
0.2523 0.1861 0.1907 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93213483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63341632
PAW double counting = 28298.95838524 -27476.25043802
entropy T*S EENTRO = -0.09964738
eigenvalues EBANDS = -1750.78091179
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845736 eV
energy without entropy = -216.15880998 energy(sigma->0) = -216.20863367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.4400779E-05 (-0.9373699E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332914 magnetization
Broyden mixing:
rms(total) = 0.39593E-03 rms(broyden)= 0.39469E-03
rms(prec ) = 0.45331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6735
2.4555 1.8015 1.0636 1.0636 0.7573 0.7573 0.3938 0.1089 0.3275 0.2937
0.2559 0.2559 0.1866 0.1915 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93259907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63339410
PAW double counting = 28298.90043425 -27476.19262154
entropy T*S EENTRO = -0.09964761
eigenvalues EBANDS = -1750.78029500
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846176 eV
energy without entropy = -216.15881414 energy(sigma->0) = -216.20863795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.6262926E-05 (-0.6478986E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332963 magnetization
Broyden mixing:
rms(total) = 0.42767E-03 rms(broyden)= 0.42653E-03
rms(prec ) = 0.49750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
2.4348 2.3286 1.1548 1.1016 0.8399 0.8399 0.3853 0.1089 0.3187 0.3032
0.2668 0.2668 0.1863 0.1904 0.1904 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93357386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63338112
PAW double counting = 28298.83558027 -27476.12788869
entropy T*S EENTRO = -0.09964640
eigenvalues EBANDS = -1750.77919358
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846802 eV
energy without entropy = -216.15882162 energy(sigma->0) = -216.20864482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.5447040E-05 (-0.4914336E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332989 magnetization
Broyden mixing:
rms(total) = 0.22070E-03 rms(broyden)= 0.21848E-03
rms(prec ) = 0.25832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
2.5648 2.4576 1.2657 0.9612 0.9612 0.8018 0.4313 0.4313 0.1089 0.3323
0.2956 0.2659 0.2533 0.1867 0.1885 0.1931 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93471330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63337096
PAW double counting = 28298.78002782 -27476.07243438
entropy T*S EENTRO = -0.09964780
eigenvalues EBANDS = -1750.77794989
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847347 eV
energy without entropy = -216.15882567 energy(sigma->0) = -216.20864957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3083253E-05 (-0.1916060E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332977 magnetization
Broyden mixing:
rms(total) = 0.13525E-03 rms(broyden)= 0.13160E-03
rms(prec ) = 0.16026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
2.8881 2.4468 1.3597 1.0273 1.0273 0.8085 0.8085 0.4040 0.1089 0.3297
0.3047 0.3047 0.2586 0.2586 0.1864 0.1914 0.1895 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93557337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63336543
PAW double counting = 28298.76202106 -27476.05445959
entropy T*S EENTRO = -0.09964765
eigenvalues EBANDS = -1750.77705554
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847655 eV
energy without entropy = -216.15882890 energy(sigma->0) = -216.20865272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3951889E-05 (-0.1864628E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332949 magnetization
Broyden mixing:
rms(total) = 0.91012E-04 rms(broyden)= 0.85496E-04
rms(prec ) = 0.10760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
3.0200 2.4474 1.4037 1.1112 1.1112 0.8282 0.8282 0.6203 0.4185 0.1089
0.3324 0.3142 0.2898 0.2617 0.2531 0.1864 0.1914 0.1897 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93674910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63335765
PAW double counting = 28298.75418529 -27476.04664604
entropy T*S EENTRO = -0.09964756
eigenvalues EBANDS = -1750.77585385
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848050 eV
energy without entropy = -216.15883294 energy(sigma->0) = -216.20865672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2927525E-05 (-0.1122943E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332944 magnetization
Broyden mixing:
rms(total) = 0.10567E-03 rms(broyden)= 0.10096E-03
rms(prec ) = 0.11953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7774
3.4255 2.4600 1.7714 1.3217 1.0273 0.9000 0.9000 0.7327 0.4134 0.1089
0.3274 0.2955 0.2967 0.2967 0.2569 0.2569 0.1864 0.1890 0.1911 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93733152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63334906
PAW double counting = 28298.75966725 -27476.05213621
entropy T*S EENTRO = -0.09964735
eigenvalues EBANDS = -1750.77525778
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848343 eV
energy without entropy = -216.15883608 energy(sigma->0) = -216.20865975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2864417E-05 (-0.1362608E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332940 magnetization
Broyden mixing:
rms(total) = 0.91687E-04 rms(broyden)= 0.86215E-04
rms(prec ) = 0.10080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7829
3.7348 2.4706 1.9630 1.3420 0.9562 0.9202 0.9202 0.7525 0.1089 0.4231
0.3880 0.3588 0.3214 0.2924 0.2599 0.2551 0.1864 0.1916 0.1897 0.1897
0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93793132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63333925
PAW double counting = 28298.76598508 -27476.05846224
entropy T*S EENTRO = -0.09964710
eigenvalues EBANDS = -1750.77464307
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848629 eV
energy without entropy = -216.15883919 energy(sigma->0) = -216.20866274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1128530E-05 (-0.3829745E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332942 magnetization
Broyden mixing:
rms(total) = 0.70915E-04 rms(broyden)= 0.63682E-04
rms(prec ) = 0.74025E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8207
4.3219 2.4935 2.1809 1.3699 1.0365 1.0365 0.8339 0.8339 0.7222 0.4121
0.1089 0.3342 0.3142 0.2967 0.2967 0.2588 0.2558 0.1928 0.1904 0.1904
0.1866 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93807361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63333740
PAW double counting = 28298.76904868 -27476.06152476
entropy T*S EENTRO = -0.09964687
eigenvalues EBANDS = -1750.77450137
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848742 eV
energy without entropy = -216.15884055 energy(sigma->0) = -216.20866399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1312615E-05 (-0.5153012E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332948 magnetization
Broyden mixing:
rms(total) = 0.47800E-04 rms(broyden)= 0.36212E-04
rms(prec ) = 0.41654E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8509
4.6786 2.5425 2.2953 1.4477 1.1294 1.1294 0.8461 0.8461 0.7142 0.7142
0.4105 0.1089 0.3387 0.3236 0.2972 0.2860 0.2607 0.2543 0.1864 0.1893
0.1893 0.1913 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93814922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63333616
PAW double counting = 28298.77299759 -27476.06546550
entropy T*S EENTRO = -0.09964701
eigenvalues EBANDS = -1750.77443387
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848873 eV
energy without entropy = -216.15884172 energy(sigma->0) = -216.20866523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8419011E-06 (-0.2360504E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332946 magnetization
Broyden mixing:
rms(total) = 0.41116E-04 rms(broyden)= 0.26776E-04
rms(prec ) = 0.30789E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8771
5.0910 2.6686 2.3967 1.6478 1.2021 1.2021 0.8907 0.8907 0.7537 0.7537
0.1089 0.4103 0.3391 0.3152 0.3152 0.3092 0.2923 0.2596 0.2548 0.1864
0.1892 0.1919 0.1906 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93812180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63333770
PAW double counting = 28298.77577747 -27476.06823111
entropy T*S EENTRO = -0.09964707
eigenvalues EBANDS = -1750.77447788
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848958 eV
energy without entropy = -216.15884251 energy(sigma->0) = -216.20866604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5609581E-06 (-0.1953077E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332943 magnetization
Broyden mixing:
rms(total) = 0.35093E-04 rms(broyden)= 0.16063E-04
rms(prec ) = 0.19359E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8960
5.4121 2.8834 2.4435 1.8006 1.2138 1.1863 0.9004 0.9004 0.7488 0.7488
0.6424 0.4115 0.1089 0.3388 0.3250 0.3040 0.2906 0.2773 0.2604 0.2545
0.1864 0.1892 0.1899 0.1916 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93807694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63333954
PAW double counting = 28298.77731324 -27476.06975334
entropy T*S EENTRO = -0.09964733
eigenvalues EBANDS = -1750.77453842
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25849014 eV
energy without entropy = -216.15884281 energy(sigma->0) = -216.20866647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3285641E-06 (-0.1041068E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332940 magnetization
Broyden mixing:
rms(total) = 0.33265E-04 rms(broyden)= 0.11533E-04
rms(prec ) = 0.13804E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
5.6041 3.0388 2.4583 1.8234 1.2661 1.1313 0.9096 0.9096 0.7940 0.7940
0.7148 0.1089 0.4111 0.3458 0.3275 0.3275 0.3056 0.2916 0.2550 0.2593
0.2665 0.1864 0.1891 0.1916 0.1901 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93802201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63334046
PAW double counting = 28298.77785900 -27476.07029051
entropy T*S EENTRO = -0.09964734
eigenvalues EBANDS = -1750.77460318
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25849047 eV
energy without entropy = -216.15884313 energy(sigma->0) = -216.20866680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1475019E-06 (-0.5458787E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332938 magnetization
Broyden mixing:
rms(total) = 0.32703E-04 rms(broyden)= 0.97966E-05
rms(prec ) = 0.11858E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
5.7720 3.1720 2.4637 1.8666 1.2843 1.0874 0.9514 0.9514 0.8394 0.8394
0.7284 0.6303 0.4115 0.1089 0.3388 0.3264 0.3117 0.2897 0.2835 0.2599
0.2548 0.1864 0.1892 0.1916 0.1910 0.1901 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93798213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63334051
PAW double counting = 28298.77789136 -27476.07031959
entropy T*S EENTRO = -0.09964730
eigenvalues EBANDS = -1750.77464657
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25849061 eV
energy without entropy = -216.15884332 energy(sigma->0) = -216.20866697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1334010E-06 (-0.3990664E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332936 magnetization
Broyden mixing:
rms(total) = 0.32485E-04 rms(broyden)= 0.90433E-05
rms(prec ) = 0.10651E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
6.0228 3.3755 2.4829 2.0253 1.4884 1.1830 1.1830 0.8799 0.8799 0.7879
0.7879 0.7268 0.4114 0.1089 0.3428 0.3323 0.3166 0.2921 0.2921 0.2815
0.2601 0.2545 0.1864 0.1892 0.1900 0.1912 0.1918 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93791710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63334009
PAW double counting = 28298.77739399 -27476.06982054
entropy T*S EENTRO = -0.09964736
eigenvalues EBANDS = -1750.77471294
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25849075 eV
energy without entropy = -216.15884339 energy(sigma->0) = -216.20866707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1239496E-06 (-0.3735478E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332936 magnetization
Broyden mixing:
rms(total) = 0.31639E-04 rms(broyden)= 0.52466E-05
rms(prec ) = 0.62543E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9362
6.2331 3.5158 2.4986 2.2027 1.6245 1.2062 1.2062 0.8935 0.8935 0.7932
0.7932 0.7318 0.5343 0.1089 0.4112 0.3460 0.3277 0.3277 0.2956 0.2896
0.2546 0.2599 0.2621 0.1864 0.1891 0.1902 0.1907 0.1916 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93781707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63333958
PAW double counting = 28298.77646596 -27476.06889179
entropy T*S EENTRO = -0.09964730
eigenvalues EBANDS = -1750.77481336
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25849087 eV
energy without entropy = -216.15884357 energy(sigma->0) = -216.20866722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.6976916E-07 (-0.1855106E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.90504970
-Hartree energ DENC = -115021.93772469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63333902
PAW double counting = 28298.77573514 -27476.06816214
entropy T*S EENTRO = -0.09964728
eigenvalues EBANDS = -1750.77490410
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25849094 eV
energy without entropy = -216.15884366 energy(sigma->0) = -216.20866730
--------------------------------------------------------------------------------------------------------
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 -38.3760 5 -38.3598
6 -38.3725 7 -55.0344 8 -55.0577 9 -75.8935 10 -75.8991
11 -75.8988 12 -75.8974 13 -75.8885 14 -75.9101 15 -75.9044
16 -75.9030 17 -75.8983 18 -75.9023 19 -75.8927 20 -75.9033
21 -75.9036 22 -75.8965 23 -75.9059 24 -75.8869 25 -75.8930
26 -75.8985 27 -75.8991 28 -75.8956 29 -75.9009 30 -75.8997
31 -75.8961 32 -75.8898 33 -75.9055 34 -75.9035 35 -75.8977
36 -75.8987 37 -75.9030 38 -75.8922 39 -75.8959 40 -75.9057
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 -8.7760 2.00000
6 -8.7733 2.00000
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146 -2.8232 2.00000
147 -2.8202 2.00000
148 -2.8178 2.00000
149 -2.8143 2.00000
150 -2.7828 2.00000
151 -2.7819 2.00000
152 -2.7584 2.00000
153 -2.7558 2.00000
154 -2.6767 2.00000
155 -2.6733 2.00000
156 -2.5868 2.00000
157 -2.5855 2.00000
158 -2.5782 2.00000
159 -2.5587 2.00000
160 -2.5253 2.00000
161 -2.5223 2.00000
162 -2.4732 2.00000
163 -2.4724 2.00000
164 -2.4708 2.00000
165 -2.4683 2.00000
166 -2.3091 1.93497
167 -2.3060 1.92099
168 -2.2361 0.82585
169 -2.2324 0.74424
170 -2.2260 0.61309
171 -2.2212 0.52177
172 -2.1573 0.01436
173 -2.1571 0.01406
174 -2.1542 0.01122
175 -2.1530 0.01016
176 -2.0263 0.00000
177 -2.0259 0.00000
178 -2.0225 0.00000
179 -2.0218 0.00000
180 -1.9208 0.00000
181 -1.9059 0.00000
182 -0.7756 0.00000
183 -0.7717 0.00000
184 -0.7648 0.00000
185 -0.7606 0.00000
186 -0.5589 0.00000
187 -0.5509 0.00000
188 0.1253 0.00000
189 0.1268 0.00000
190 0.1302 0.00000
191 0.1317 0.00000
192 0.2005 0.00000
193 0.2312 0.00000
194 1.5873 0.00000
195 1.5920 0.00000
196 1.6003 0.00000
197 1.6032 0.00000
198 1.7079 0.00000
199 1.7592 0.00000
200 2.8827 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 109101.76933109015.37078************ -69.83347 9.48708 -12.88405
Hartree113262.33831113197.33121************ -53.35730 6.78112 -9.12352
E(xc) -1454.87613 -1454.91979 -1474.85305 -0.02705 0.00659 -0.01255
Local ************************232294.27978 125.71516 -16.31147 22.46814
n-local 118.15502 117.25165 15.12140 -0.64083 0.07102 -0.10820
augment 1641.65074 1641.73304 1775.45483 -0.00945 -0.05814 -0.00597
Kinetic 4725.34021 4723.23047 5045.56769 -1.92570 0.09195 -0.30130
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.2999286 -49.5161056 -0.0363081 -0.0786400 0.0681387 0.0325412
in kB -31.7928970 -31.9323068 -0.0234146 -0.0507139 0.0439418 0.0209854
external PRESSURE = -21.2495395 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
-----------------------------------------------------------------------------------------------
0.105E+01 -.546E+02 -.179E+03 -.456E+00 0.594E+02 0.181E+03 -.599E+00 -.478E+01 -.261E+01 -.959E-06 0.117E-05 -.118E-06
0.467E+02 0.267E+02 -.180E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 -.280E-05 -.160E-05 -.187E-05
0.308E+02 -.162E+02 -.132E+03 -.330E+02 0.173E+02 0.128E+03 0.218E+01 -.112E+01 0.476E+01 -.454E-05 -.655E-06 -.496E-05
-.312E+02 0.170E+02 -.194E+03 0.335E+02 -.182E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 -.123E-05 0.317E-06 0.103E-05
-.464E+02 -.271E+02 -.147E+03 0.501E+02 0.300E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 -.223E-05 -.135E-05 0.341E-06
-.816E+00 0.541E+02 -.147E+03 0.209E+00 -.587E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 -.242E-05 -.256E-06 -.111E-05
0.655E+02 -.370E+02 -.654E+03 -.657E+02 0.371E+02 0.654E+03 0.121E+00 -.781E-01 -.534E-01 -.979E-05 -.222E-05 -.681E-05
-.658E+02 0.368E+02 -.652E+03 0.658E+02 -.367E+02 0.652E+03 -.637E-01 -.117E-01 -.359E-01 -.553E-05 -.312E-05 -.212E-05
-.347E+01 -.378E+01 0.115E+04 0.349E+01 0.379E+01 -.115E+04 -.441E-01 -.353E-01 -.714E+00 -.123E-05 0.739E-05 -.371E-04
-.351E+01 0.977E+00 -.103E+04 0.351E+01 -.973E+00 0.103E+04 0.804E-02 -.827E-02 0.692E+00 0.507E-04 0.362E-04 0.655E-05
0.505E-01 -.850E+00 0.114E+04 -.648E-01 0.845E+00 -.114E+04 0.469E-02 0.118E-01 -.712E+00 -.407E-04 0.747E-04 -.176E-04
0.125E+02 0.127E+02 -.103E+04 -.125E+02 -.127E+02 0.103E+04 0.830E-02 0.136E-01 0.692E+00 0.165E-04 0.109E-03 -.534E-05
-.436E+00 -.636E+00 0.114E+04 0.415E+00 0.635E+00 -.114E+04 0.105E-01 0.124E-01 -.705E+00 0.823E-04 0.461E-05 -.202E-04
0.437E+01 0.219E+01 -.103E+04 -.439E+01 -.221E+01 0.103E+04 0.347E-01 0.482E-01 0.688E+00 0.429E-04 -.929E-05 -.186E-04
0.159E+01 0.519E+01 0.114E+04 -.159E+01 -.518E+01 -.114E+04 -.167E-01 -.320E-01 -.693E+00 0.424E-04 0.837E-04 -.112E-04
-.386E+01 0.136E+01 -.103E+04 0.386E+01 -.136E+01 0.103E+04 0.260E-02 0.137E-01 0.680E+00 -.228E-04 0.514E-04 -.245E-04
-.114E+01 0.917E+00 0.114E+04 0.115E+01 -.938E+00 -.114E+04 -.236E-01 0.193E-01 -.694E+00 0.130E-04 -.926E-05 0.291E-05
0.147E+02 0.670E+01 -.102E+04 -.147E+02 -.671E+01 0.102E+04 0.382E-01 0.740E-02 0.697E+00 0.400E-04 0.164E-04 -.168E-04
-.591E+01 -.241E+01 0.115E+04 0.589E+01 0.241E+01 -.115E+04 0.158E-01 0.266E-01 -.712E+00 0.493E-04 -.612E-04 -.121E-04
0.268E+01 -.591E+01 -.103E+04 -.257E+01 0.591E+01 0.103E+04 -.221E+00 0.352E-02 0.694E+00 0.748E-04 -.433E-04 0.325E-05
0.636E+01 0.353E+01 0.115E+04 -.636E+01 -.354E+01 -.115E+04 -.200E-01 0.175E-01 -.701E+00 0.159E-04 0.458E-04 0.217E-04
0.327E+02 0.196E+02 -.965E+03 -.328E+02 -.196E+02 0.964E+03 0.686E-01 0.674E-01 0.785E+00 -.257E-04 0.122E-04 -.241E-04
0.429E+01 -.101E+01 0.114E+04 -.430E+01 0.998E+00 -.114E+04 0.212E-04 0.710E-02 -.719E+00 0.522E-04 -.230E-04 0.158E-04
-.310E+02 -.229E+02 -.989E+03 0.310E+02 0.229E+02 0.989E+03 0.119E-01 -.141E-01 0.697E+00 -.112E-04 -.550E-04 0.159E-04
0.457E+01 -.380E+01 0.115E+04 -.456E+01 0.381E+01 -.114E+04 -.380E-01 0.118E-01 -.708E+00 0.503E-05 -.826E-05 -.418E-05
0.462E+01 -.178E+02 -.102E+04 -.464E+01 0.178E+02 0.102E+04 0.223E-01 -.177E-01 0.702E+00 -.435E-04 -.112E-04 -.237E-04
-.420E+00 0.728E+01 0.114E+04 0.434E+00 -.725E+01 -.114E+04 -.195E-01 -.705E-01 -.711E+00 0.274E-04 0.201E-04 -.279E-05
-.146E+02 0.192E+02 -.102E+04 0.146E+02 -.192E+02 0.101E+04 -.809E-02 0.654E-01 0.703E+00 0.255E-05 -.358E-05 -.371E-04
-.272E+00 -.777E+01 0.115E+04 0.283E+00 0.777E+01 -.115E+04 -.138E-01 0.802E-02 -.723E+00 -.847E-04 -.478E-05 -.189E-04
-.592E+01 -.211E+02 -.102E+04 0.594E+01 0.211E+02 0.102E+04 -.166E-01 0.821E-02 0.685E+00 -.493E-04 0.177E-04 0.691E-05
-.123E+01 0.279E+00 0.114E+04 0.124E+01 -.272E+00 -.114E+04 -.257E-01 -.446E-02 -.692E+00 -.301E-04 0.179E-04 -.739E-05
0.606E+01 0.331E+02 -.101E+04 -.608E+01 -.331E+02 0.101E+04 0.117E-01 0.592E-01 0.700E+00 0.489E-05 0.559E-04 -.267E-04
0.177E+01 0.627E+01 0.116E+04 -.177E+01 -.627E+01 -.116E+04 -.483E-02 0.141E-01 -.741E+00 -.303E-04 -.332E-05 0.118E-04
-.220E+02 0.177E+02 -.940E+03 0.220E+02 -.178E+02 0.939E+03 -.355E-01 0.850E-01 0.972E+00 -.452E-04 -.358E-04 -.224E-04
0.636E+01 -.220E+01 0.116E+04 -.634E+01 0.221E+01 -.116E+04 -.230E-01 -.224E-01 -.752E+00 -.388E-04 -.304E-04 0.256E-04
0.302E+01 -.359E+02 -.952E+03 -.306E+01 0.360E+02 0.952E+03 0.334E-01 -.592E-01 0.822E+00 -.909E-04 -.520E-04 -.179E-05
-.693E+01 0.355E+01 0.115E+04 0.693E+01 -.355E+01 -.115E+04 0.315E-04 0.196E-01 -.730E+00 0.254E-05 -.564E-04 -.231E-05
-.256E+02 0.424E+01 -.101E+04 0.256E+02 -.424E+01 0.101E+04 -.260E-01 0.229E-01 0.714E+00 0.319E-04 -.445E-04 -.179E-04
-.507E+01 -.400E+01 0.116E+04 0.508E+01 0.400E+01 -.116E+04 -.141E-01 0.102E-01 -.762E+00 -.622E-04 -.571E-04 -.893E-05
0.259E+02 -.144E+02 -.101E+04 -.260E+02 0.144E+02 0.100E+04 0.961E-01 -.511E-02 0.713E+00 0.515E-05 -.436E-04 -.881E-05
-----------------------------------------------------------------------------------------------
-.565E-01 0.256E-01 -.168E+00 -.178E-12 0.277E-12 -.227E-12 -.128E+00 0.193E+00 0.644E-01 -.466E-04 -.662E-05 -.276E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.001127 -0.050391 -0.003941
1.72877 6.34006 21.85320 0.037928 0.022567 -0.010866
2.03113 7.16226 20.31022 0.023752 -0.009560 0.064399
4.24356 5.94656 22.12675 -0.018214 0.003578 -0.028053
4.53293 6.78805 20.59062 -0.024051 -0.034619 0.044523
3.66284 5.23816 20.60634 0.015797 0.038790 0.038558
2.47115 6.93420 21.29858 -0.007782 -0.004329 0.022367
3.79557 6.18903 21.15042 0.016460 -0.005747 0.020009
0.01306 0.14913 15.29676 -0.022686 -0.022820 0.006560
1.39124 0.94103 17.64826 0.013624 -0.009255 -0.007548
-1.37117 2.53756 15.29929 -0.005094 0.000747 -0.003134
0.00842 3.33205 17.65104 0.004897 0.013127 -0.001515
2.77153 0.14588 15.29781 -0.005837 0.005592 0.015327
4.15107 0.94029 17.64688 0.016800 0.027324 -0.002633
1.39177 2.54106 15.30561 -0.012217 -0.023141 -0.012928
8.29549 3.33238 17.64795 0.001002 0.005892 -0.002875
-2.75023 4.92788 15.30074 -0.013071 -0.006666 -0.003344
-1.37291 5.72409 17.65226 0.012241 -0.007538 0.004715
-4.13239 7.31973 15.29942 -0.002166 0.012811 0.017084
-2.73745 8.11809 17.64872 -0.106026 0.001340 -0.001815
0.00955 4.92841 15.30336 -0.020099 -0.003148 -0.011538
1.38665 5.72441 17.64269 0.004741 0.003060 -0.003667
-1.37081 7.32007 15.30708 -0.006355 -0.005844 -0.035240
5.53529 8.11839 17.64166 0.041902 0.009231 -0.017267
5.53538 0.14579 15.30123 -0.017822 0.014173 -0.001648
6.91300 0.94317 17.64831 0.005304 0.012534 -0.003079
4.15322 2.54264 15.30349 -0.001610 -0.046591 -0.004687
5.53544 3.32993 17.64989 0.010249 -0.005312 -0.006552
8.29592 0.14587 15.30019 0.001708 0.008001 -0.010884
9.67740 0.94184 17.64497 0.004055 0.009275 -0.006917
6.91567 2.53771 15.29897 -0.007666 -0.003328 0.000179
2.77125 3.33022 17.65221 0.000803 0.000783 -0.003593
2.77098 4.92932 15.30266 0.000782 0.004014 -0.006647
4.15504 5.72195 17.64030 0.011934 0.008450 -0.007130
1.38983 7.32268 15.29934 -0.002209 -0.014282 -0.016451
2.76857 8.11886 17.63985 -0.006083 0.010384 -0.004182
5.53441 4.92754 15.30211 0.005212 0.011998 -0.010930
6.91766 5.72515 17.64668 0.016071 0.018263 -0.010947
4.15288 7.32129 15.29832 -0.003021 0.002230 0.001143
0.00686 8.11846 17.64888 0.037874 0.008405 0.005149
-----------------------------------------------------------------------------------
total drift: -0.184760 0.218631 -0.104275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2584909404 eV
energy without entropy= -216.1588436557 energy(sigma->0) = -216.20866730
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.208 7.205 7.778
11 0.365 0.209 7.205 7.779
12 0.365 0.208 7.206 7.779
13 0.364 0.207 7.206 7.778
14 0.365 0.209 7.204 7.779
15 0.365 0.209 7.205 7.779
16 0.365 0.209 7.205 7.779
17 0.365 0.209 7.205 7.779
18 0.365 0.209 7.205 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 7.208 7.779
25 0.364 0.208 7.206 7.779
26 0.365 0.209 7.206 7.779
27 0.365 0.208 7.205 7.779
28 0.365 0.208 7.206 7.779
29 0.365 0.209 7.205 7.779
30 0.365 0.209 7.205 7.779
31 0.365 0.208 7.205 7.778
32 0.364 0.208 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 7.209 7.781
37 0.365 0.209 7.205 7.779
38 0.364 0.208 7.207 7.779
39 0.364 0.208 7.206 7.778
40 0.365 0.209 7.206 7.781
--------------------------------------------------
tot 14.00 9.67 230.64 254.31
total amount of memory used by VASP MPI-rank0 1903384. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16897. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 861.435
User time (sec): 855.140
System time (sec): 6.295
Elapsed time (sec): 861.692
Maximum memory used (kb): 2942572.
Average memory used (kb): N/A
Minor page faults: 334276
Major page faults: 0
Voluntary context switches: 9253