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 22:47:50
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 2.85
14 0.425 0.098 0.751- 40 2.76 32 2.76 10 2.76 28 2.76 26 2.76 20 2.77 25 2.84 13 2.84
27 2.84
15 0.259 0.266 0.651- 33 2.76 21 2.76 9 2.76 27 2.76 11 2.76 13 2.76 32 2.83 12 2.84
10 2.84
16 0.925 0.348 0.751- 28 2.76 26 2.76 12 2.76 18 2.76 38 2.76 30 2.76 31 2.84 11 2.84
17 2.84
17 0.009 0.515 0.651- 11 2.76 21 2.76 31 2.76 23 2.76 19 2.76 37 2.76 38 2.84 16 2.84
18 2.84
18 0.175 0.598 0.751- 20 2.75 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 20 2.83
38 2.84
20 0.174 0.847 0.751- 38 2.75 18 2.75 40 2.76 24 2.76 14 2.77 10 2.77 23 2.83 19 2.83
13 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 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 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- 20 2.75 18 2.76 16 2.76 34 2.76 24 2.76 28 2.77 17 2.84 37 2.84
19 2.84
39 0.759 0.765 0.651- 29 2.76 19 2.76 33 2.76 35 2.76 37 2.76 9 2.77 36 2.83 24 2.84
34 2.84
40 0.425 0.849 0.751- 14 2.76 20 2.76 36 2.76 26 2.76 22 2.76 18 2.76 23 2.83 25 2.84
35 2.84
LATTYP: Found a hexagonal cell.
ALAT = 11.0476000000
C/A-ratio = 2.1276114269
Lattice vectors:
A1 = ( 11.0476000000, 0.0000000000, 0.0000000000)
A2 = ( -5.5238000000, 9.5675022500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.5050000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2484.4300
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
position of ions in fractional coordinates (direct lattice)
0.647762760 0.824920960 0.928509920
0.487816530 0.662666390 0.929725510
0.558153890 0.748603150 0.864080770
0.694884590 0.621537750 0.941363430
0.765053980 0.709490480 0.876010370
0.605298610 0.547494890 0.876678800
0.586064870 0.724765770 0.906129550
0.667004990 0.646880380 0.899826620
0.008976210 0.015587260 0.650787440
0.175109510 0.098356850 0.750830060
0.008498700 0.265226500 0.650895010
0.174896170 0.348267910 0.750948410
0.258495600 0.015247690 0.650832350
0.424884100 0.098279840 0.750771500
0.258776030 0.265592430 0.651163850
0.925037570 0.348302320 0.750816730
0.008588110 0.515064030 0.650956650
0.174870130 0.598284780 0.751000380
0.008477960 0.765061560 0.650900720
0.174324150 0.846938380 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
0.17432415 0.84693838 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
-2.75245474 8.10308486 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 1903386. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16899. 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 (-0.1731345E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9315739 magnetization
Broyden mixing:
rms(total) = 0.25787E+00 rms(broyden)= 0.25787E+00
rms(prec ) = 0.31164E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115021.82494150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63004032
PAW double counting = 28299.81618249 -27477.11479346
entropy T*S EENTRO = -0.10264577
eigenvalues EBANDS = -1751.10844376
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35369165 eV
energy without entropy = -216.25104587 energy(sigma->0) = -216.30236876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9317144E+00 (-0.2191878E+00)
number of electron 334.0000009 magnetization
augmentation part 99.8681955 magnetization
Broyden mixing:
rms(total) = 0.11060E+01 rms(broyden)= 0.11060E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1771
0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.07972413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62506601
PAW double counting = 28301.48621691 -27478.79071567
entropy T*S EENTRO = -0.09292382
eigenvalues EBANDS = -1751.78423540
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.28540606 eV
energy without entropy = -217.19248225 energy(sigma->0) = -217.23894415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.9635227E+00 (-0.2400920E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9454148 magnetization
Broyden mixing:
rms(total) = 0.22689E+00 rms(broyden)= 0.22689E+00
rms(prec ) = 0.25745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1995
0.1995 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115021.58622474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61226050
PAW double counting = 28303.79285717 -27481.11687397
entropy T*S EENTRO = -0.09320980
eigenvalues EBANDS = -1751.28160259
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.32188340 eV
energy without entropy = -216.22867360 energy(sigma->0) = -216.27527850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5647029E-01 (-0.1395963E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9367210 magnetization
Broyden mixing:
rms(total) = 0.11321E+00 rms(broyden)= 0.11321E+00
rms(prec ) = 0.12738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2509
0.2953 0.2953 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115021.79536740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61622191
PAW double counting = 28304.90233172 -27482.25402121
entropy T*S EENTRO = -0.09738573
eigenvalues EBANDS = -1750.98810244
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26541312 eV
energy without entropy = -216.16802738 energy(sigma->0) = -216.21672025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5863013E-02 (-0.9189967E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9359322 magnetization
Broyden mixing:
rms(total) = 0.16446E+00 rms(broyden)= 0.16446E+00
rms(prec ) = 0.19160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2864
0.5205 0.3323 0.1732 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115021.69750312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62040414
PAW double counting = 28304.74879781 -27482.08671405
entropy T*S EENTRO = -0.09385541
eigenvalues EBANDS = -1751.11331554
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27127613 eV
energy without entropy = -216.17742072 energy(sigma->0) = -216.22434842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.9545263E-02 (-0.5422572E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9347884 magnetization
Broyden mixing:
rms(total) = 0.73576E-01 rms(broyden)= 0.73575E-01
rms(prec ) = 0.83992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3061
0.5119 0.5119 0.1994 0.1994 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115021.86633399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62441423
PAW double counting = 28304.10282372 -27481.42677978
entropy T*S EENTRO = -0.09918754
eigenvalues EBANDS = -1750.94757754
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26173087 eV
energy without entropy = -216.16254332 energy(sigma->0) = -216.21213710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2829035E-02 (-0.8679479E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9342211 magnetization
Broyden mixing:
rms(total) = 0.36307E-01 rms(broyden)= 0.36307E-01
rms(prec ) = 0.39827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5058
1.1256 1.1256 0.2921 0.2004 0.1824 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115021.86589002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62731738
PAW double counting = 28303.47812551 -27480.79391435
entropy T*S EENTRO = -0.09933640
eigenvalues EBANDS = -1750.95611399
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25890183 eV
energy without entropy = -216.15956543 energy(sigma->0) = -216.20923363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1101037E-03 (-0.3747013E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9332189 magnetization
Broyden mixing:
rms(total) = 0.30304E-01 rms(broyden)= 0.30304E-01
rms(prec ) = 0.33358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5327
1.7011 0.9340 0.3040 0.3040 0.1921 0.1851 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115021.96990854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63178147
PAW double counting = 28301.33616569 -27478.63580858
entropy T*S EENTRO = -0.09978434
eigenvalues EBANDS = -1750.87236765
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25901193 eV
energy without entropy = -216.15922759 energy(sigma->0) = -216.20911976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.7663602E-03 (-0.1949210E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9330896 magnetization
Broyden mixing:
rms(total) = 0.10990E-01 rms(broyden)= 0.10990E-01
rms(prec ) = 0.12021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5988
1.9558 0.9306 0.8414 0.3123 0.1088 0.1860 0.1921 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115021.99629572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63304338
PAW double counting = 28300.48545249 -27477.78002499
entropy T*S EENTRO = -0.09980658
eigenvalues EBANDS = -1750.85152419
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25824557 eV
energy without entropy = -216.15843900 energy(sigma->0) = -216.20834228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.6829663E-04 (-0.6426323E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9332760 magnetization
Broyden mixing:
rms(total) = 0.12659E-01 rms(broyden)= 0.12659E-01
rms(prec ) = 0.14329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
2.1482 1.0984 0.9208 0.1088 0.2976 0.2976 0.1880 0.1892 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.00078563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63297818
PAW double counting = 28299.72946129 -27477.02254869
entropy T*S EENTRO = -0.09982371
eigenvalues EBANDS = -1750.84850534
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25831387 eV
energy without entropy = -216.15849016 energy(sigma->0) = -216.20840202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.8396881E-04 (-0.2923139E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9334075 magnetization
Broyden mixing:
rms(total) = 0.63731E-02 rms(broyden)= 0.63730E-02
rms(prec ) = 0.72375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6165
2.3087 1.0692 1.0276 0.4620 0.3434 0.1088 0.2632 0.1873 0.1896 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.00831854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63295749
PAW double counting = 28299.34968726 -27476.64207761
entropy T*S EENTRO = -0.09976931
eigenvalues EBANDS = -1750.84161922
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25822990 eV
energy without entropy = -216.15846059 energy(sigma->0) = -216.20834525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.7781233E-05 (-0.1202760E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333813 magnetization
Broyden mixing:
rms(total) = 0.45784E-02 rms(broyden)= 0.45783E-02
rms(prec ) = 0.51134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6381
2.4523 1.1393 1.1393 0.7290 0.1088 0.3326 0.2755 0.2755 0.1940 0.1864
0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.02242520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63304844
PAW double counting = 28299.18846978 -27476.48038848
entropy T*S EENTRO = -0.09977059
eigenvalues EBANDS = -1750.82806611
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25822212 eV
energy without entropy = -216.15845153 energy(sigma->0) = -216.20833683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.7639472E-05 (-0.3728163E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9333233 magnetization
Broyden mixing:
rms(total) = 0.16244E-02 rms(broyden)= 0.16241E-02
rms(prec ) = 0.17938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6278
2.4674 1.1761 1.1761 0.7240 0.4116 0.1088 0.3506 0.3012 0.2524 0.1859
0.1904 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.03854828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63312266
PAW double counting = 28299.07620124 -27476.36790292
entropy T*S EENTRO = -0.09976099
eigenvalues EBANDS = -1750.81223623
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25821448 eV
energy without entropy = -216.15845350 energy(sigma->0) = -216.20833399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.3881680E-05 (-0.7032526E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332991 magnetization
Broyden mixing:
rms(total) = 0.10276E-02 rms(broyden)= 0.10271E-02
rms(prec ) = 0.11479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
2.4648 1.3216 1.1032 0.7382 0.7382 0.3653 0.1088 0.3096 0.2699 0.2699
0.1926 0.1864 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.04181759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63313813
PAW double counting = 28299.03416536 -27476.32594926
entropy T*S EENTRO = -0.09975867
eigenvalues EBANDS = -1750.80890637
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25821836 eV
energy without entropy = -216.15845969 energy(sigma->0) = -216.20833903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6861253E-05 (-0.2690662E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9333029 magnetization
Broyden mixing:
rms(total) = 0.84016E-03 rms(broyden)= 0.83957E-03
rms(prec ) = 0.95762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6344
2.4617 1.5126 0.9752 0.9752 0.7868 0.3954 0.1088 0.3068 0.3068 0.2668
0.1855 0.1901 0.1901 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.04405589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63312101
PAW double counting = 28298.97359798 -27476.26556928
entropy T*S EENTRO = -0.09975760
eigenvalues EBANDS = -1750.80647146
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25822522 eV
energy without entropy = -216.15846762 energy(sigma->0) = -216.20834642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.5840080E-05 (-0.1263926E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9333084 magnetization
Broyden mixing:
rms(total) = 0.50511E-03 rms(broyden)= 0.50415E-03
rms(prec ) = 0.57830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6415
2.4603 1.6526 1.0318 1.0318 0.7475 0.5926 0.1088 0.3580 0.3329 0.2841
0.2576 0.1859 0.1859 0.1939 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.04582053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63311967
PAW double counting = 28298.92028740 -27476.21239665
entropy T*S EENTRO = -0.09975736
eigenvalues EBANDS = -1750.80457364
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25823106 eV
energy without entropy = -216.15847371 energy(sigma->0) = -216.20835239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.6260412E-05 (-0.6085356E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333124 magnetization
Broyden mixing:
rms(total) = 0.40572E-03 rms(broyden)= 0.40452E-03
rms(prec ) = 0.46767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.4436 2.4436 1.1582 1.1582 0.8282 0.8282 0.3780 0.1088 0.3282 0.2989
0.2605 0.2605 0.1936 0.1857 0.1884 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.04785339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63313417
PAW double counting = 28298.87317769 -27476.16537525
entropy T*S EENTRO = -0.09975565
eigenvalues EBANDS = -1750.80247492
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25823732 eV
energy without entropy = -216.15848167 energy(sigma->0) = -216.20835950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1234901E-04 (-0.8310083E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333153 magnetization
Broyden mixing:
rms(total) = 0.17634E-03 rms(broyden)= 0.17356E-03
rms(prec ) = 0.21168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
2.6461 2.4543 1.2660 1.0389 0.8425 0.8425 0.4529 0.4529 0.1088 0.3271
0.2879 0.2643 0.2549 0.1866 0.1866 0.1919 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.05289560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63316445
PAW double counting = 28298.78347100 -27476.07583022
entropy T*S EENTRO = -0.09975673
eigenvalues EBANDS = -1750.79731261
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25824967 eV
energy without entropy = -216.15849294 energy(sigma->0) = -216.20837131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.4476555E-05 (-0.2106028E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333128 magnetization
Broyden mixing:
rms(total) = 0.12302E-03 rms(broyden)= 0.11900E-03
rms(prec ) = 0.15167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7346
2.9227 2.4406 1.3717 1.0615 1.0615 0.8188 0.8188 0.3903 0.1088 0.3401
0.3224 0.2944 0.2582 0.2582 0.1925 0.1871 0.1871 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.05524919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63317826
PAW double counting = 28298.76972540 -27476.06211291
entropy T*S EENTRO = -0.09975645
eigenvalues EBANDS = -1750.79494929
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25825415 eV
energy without entropy = -216.15849770 energy(sigma->0) = -216.20837592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.6035341E-05 (-0.2460076E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333078 magnetization
Broyden mixing:
rms(total) = 0.10518E-03 rms(broyden)= 0.10044E-03
rms(prec ) = 0.12609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
3.1718 2.4540 1.4799 1.1803 1.1803 0.8652 0.8652 0.7044 0.4145 0.1088
0.3236 0.3236 0.2906 0.2617 0.2546 0.1925 0.1870 0.1871 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.05871506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63319355
PAW double counting = 28298.76468388 -27476.05709396
entropy T*S EENTRO = -0.09975627
eigenvalues EBANDS = -1750.79148236
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25826019 eV
energy without entropy = -216.15850392 energy(sigma->0) = -216.20838205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.6045993E-05 (-0.2847717E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333071 magnetization
Broyden mixing:
rms(total) = 0.13257E-03 rms(broyden)= 0.12884E-03
rms(prec ) = 0.15035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8009
3.7007 2.4743 1.9152 1.3437 0.9656 0.9329 0.9329 0.7711 0.4086 0.1088
0.3246 0.3033 0.3033 0.1925 0.1870 0.1870 0.1890 0.2701 0.2532 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.06200935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63320189
PAW double counting = 28298.76968157 -27476.06211199
entropy T*S EENTRO = -0.09975610
eigenvalues EBANDS = -1750.78818229
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25826623 eV
energy without entropy = -216.15851014 energy(sigma->0) = -216.20838818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3231085E-05 (-0.1396031E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9333070 magnetization
Broyden mixing:
rms(total) = 0.89653E-04 rms(broyden)= 0.84047E-04
rms(prec ) = 0.97280E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8113
4.1021 2.4845 2.0607 1.3463 0.9753 0.9753 0.8291 0.8291 0.4806 0.4220
0.1088 0.3388 0.3243 0.2900 0.2605 0.2550 0.1927 0.1866 0.1882 0.1882
0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.06408687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63320953
PAW double counting = 28298.77291664 -27476.06535600
entropy T*S EENTRO = -0.09975564
eigenvalues EBANDS = -1750.78610715
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25826946 eV
energy without entropy = -216.15851382 energy(sigma->0) = -216.20839164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1478194E-05 (-0.4778426E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333067 magnetization
Broyden mixing:
rms(total) = 0.69018E-04 rms(broyden)= 0.61562E-04
rms(prec ) = 0.70638E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8367
4.5337 2.5118 2.2195 1.3765 1.0563 1.0563 0.8491 0.8491 0.7220 0.4126
0.1088 0.3272 0.3149 0.3149 0.2922 0.2578 0.2578 0.1869 0.1869 0.1927
0.1901 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.06508067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63321506
PAW double counting = 28298.77470142 -27476.06713678
entropy T*S EENTRO = -0.09975579
eigenvalues EBANDS = -1750.78512422
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827094 eV
energy without entropy = -216.15851515 energy(sigma->0) = -216.20839305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1439043E-05 (-0.4525161E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333061 magnetization
Broyden mixing:
rms(total) = 0.51323E-04 rms(broyden)= 0.40749E-04
rms(prec ) = 0.46447E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
4.8516 2.5551 2.3136 1.4291 1.1387 1.1387 0.8613 0.8613 0.6906 0.6906
0.4099 0.1088 0.3404 0.3246 0.2928 0.2833 0.2617 0.2549 0.1869 0.1873
0.1887 0.1925 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.06609696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63322194
PAW double counting = 28298.77729906 -27476.06972234
entropy T*S EENTRO = -0.09975602
eigenvalues EBANDS = -1750.78412809
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827238 eV
energy without entropy = -216.15851636 energy(sigma->0) = -216.20839437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1027805E-05 (-0.2784166E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333055 magnetization
Broyden mixing:
rms(total) = 0.44887E-04 rms(broyden)= 0.32268E-04
rms(prec ) = 0.36565E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
5.4299 2.7459 2.4198 1.6657 1.2081 1.2081 0.9142 0.9142 0.7697 0.7697
0.4105 0.1088 0.3348 0.3211 0.2967 0.2967 0.2898 0.2599 0.2555 0.1925
0.1871 0.1871 0.1889 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.06690057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63322799
PAW double counting = 28298.77862901 -27476.07103762
entropy T*S EENTRO = -0.09975614
eigenvalues EBANDS = -1750.78334612
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827341 eV
energy without entropy = -216.15851727 energy(sigma->0) = -216.20839534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.8578027E-06 (-0.3156120E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333045 magnetization
Broyden mixing:
rms(total) = 0.34753E-04 rms(broyden)= 0.15304E-04
rms(prec ) = 0.18130E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
5.7817 2.9511 2.4513 1.7663 1.2027 1.2027 0.9286 0.9286 0.7767 0.7767
0.6126 0.4113 0.1088 0.3420 0.3246 0.3116 0.2903 0.2549 0.2598 0.2598
0.1871 0.1871 0.1925 0.1889 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.06776012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323426
PAW double counting = 28298.77942180 -27476.07181407
entropy T*S EENTRO = -0.09975643
eigenvalues EBANDS = -1750.78250974
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827427 eV
energy without entropy = -216.15851784 energy(sigma->0) = -216.20839605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.3575587E-06 (-0.1090578E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9333039 magnetization
Broyden mixing:
rms(total) = 0.33256E-04 rms(broyden)= 0.11504E-04
rms(prec ) = 0.13954E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
5.9849 3.0995 2.4632 1.8254 1.2184 1.1615 0.9213 0.9213 0.8484 0.8484
0.7382 0.4111 0.1088 0.3381 0.3224 0.3182 0.3182 0.2893 0.2610 0.2557
0.2557 0.1925 0.1871 0.1871 0.1889 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.06821542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323652
PAW double counting = 28298.77928544 -27476.07167143
entropy T*S EENTRO = -0.09975640
eigenvalues EBANDS = -1750.78206336
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827462 eV
energy without entropy = -216.15851822 energy(sigma->0) = -216.20839642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1837398E-06 (-0.6104597E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333037 magnetization
Broyden mixing:
rms(total) = 0.32917E-04 rms(broyden)= 0.10485E-04
rms(prec ) = 0.12643E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
6.1342 3.2128 2.4738 1.8886 1.3250 1.1059 1.1059 0.8774 0.8774 0.7760
0.7760 0.5080 0.4109 0.1088 0.3442 0.3265 0.3179 0.2899 0.2564 0.2597
0.2609 0.1871 0.1871 0.1925 0.1889 0.1909 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.06847397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323742
PAW double counting = 28298.77879146 -27476.07117515
entropy T*S EENTRO = -0.09975644
eigenvalues EBANDS = -1750.78180817
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827481 eV
energy without entropy = -216.15851836 energy(sigma->0) = -216.20839659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1328117E-06 (-0.3954879E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333035 magnetization
Broyden mixing:
rms(total) = 0.32263E-04 rms(broyden)= 0.82030E-05
rms(prec ) = 0.97842E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9424
6.3804 3.3928 2.4907 2.0537 1.5091 1.1954 1.1954 0.9007 0.9007 0.7926
0.7926 0.7286 0.4109 0.1088 0.3569 0.3353 0.3179 0.3129 0.2905 0.2553
0.2605 0.2667 0.1871 0.1871 0.1889 0.1915 0.1924 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.06866174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323776
PAW double counting = 28298.77804145 -27476.07042464
entropy T*S EENTRO = -0.09975643
eigenvalues EBANDS = -1750.78162138
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827494 eV
energy without entropy = -216.15851851 energy(sigma->0) = -216.20839672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1499247E-06 (-0.4343558E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333035 magnetization
Broyden mixing:
rms(total) = 0.31720E-04 rms(broyden)= 0.57083E-05
rms(prec ) = 0.67482E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9479
6.5371 3.4955 2.4986 2.2213 1.6287 1.2079 1.2079 0.9208 0.9208 0.8116
0.8116 0.7419 0.1088 0.4524 0.4114 0.3567 0.3315 0.3263 0.2956 0.2895
0.2552 0.2613 0.2586 0.1871 0.1871 0.1889 0.1906 0.1926 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.06888270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323784
PAW double counting = 28298.77672971 -27476.06911432
entropy T*S EENTRO = -0.09975641
eigenvalues EBANDS = -1750.78139924
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827509 eV
energy without entropy = -216.15851868 energy(sigma->0) = -216.20839688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.7628842E-07 (-0.1882002E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9333035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91483.04308662
-Hartree energ DENC = -115022.06899013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63323763
PAW double counting = 28298.77591351 -27476.06830016
entropy T*S EENTRO = -0.09975640
eigenvalues EBANDS = -1750.78128966
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25827517 eV
energy without entropy = -216.15851877 energy(sigma->0) = -216.20839697
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.5201 0.6991 1.2059
(the norm of the test charge is 1.0000)
1 -38.3413 2 -38.3430 3 -38.3500 4 -38.3758 5 -38.3595
6 -38.3724 7 -55.0343 8 -55.0575 9 -75.8929 10 -75.8955
11 -75.8981 12 -75.8977 13 -75.8865 14 -75.8981 15 -75.9046
16 -75.9033 17 -75.8966 18 -75.9052 19 -75.8956 20 -75.9032
21 -75.9040 22 -75.8964 23 -75.9050 24 -75.8961 25 -75.8954
26 -75.8982 27 -75.8987 28 -75.8955 29 -75.9014 30 -75.8998
31 -75.8964 32 -75.8895 33 -75.9055 34 -75.9039 35 -75.8973
36 -75.8985 37 -75.9033 38 -75.9045 39 -75.8960 40 -75.8971
E-fermi : -2.2439 XC(G=0): -3.6440 alpha+bet : -3.3746
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -15.3765 2.00000
2 -11.8558 2.00000
3 -10.5635 2.00000
4 -9.0344 2.00000
5 -8.7752 2.00000
6 -8.7714 2.00000
7 -8.7697 2.00000
8 -8.7687 2.00000
9 -8.7630 2.00000
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149 -2.8158 2.00000
150 -2.7826 2.00000
151 -2.7820 2.00000
152 -2.7599 2.00000
153 -2.7546 2.00000
154 -2.6763 2.00000
155 -2.6736 2.00000
156 -2.5871 2.00000
157 -2.5858 2.00000
158 -2.5778 2.00000
159 -2.5589 2.00000
160 -2.5247 2.00000
161 -2.5228 2.00000
162 -2.4745 2.00000
163 -2.4730 2.00000
164 -2.4692 2.00000
165 -2.4676 2.00000
166 -2.3088 1.93372
167 -2.3059 1.92043
168 -2.2358 0.81833
169 -2.2325 0.74683
170 -2.2258 0.60908
171 -2.2218 0.53226
172 -2.1574 0.01435
173 -2.1569 0.01384
174 -2.1546 0.01151
175 -2.1531 0.01023
176 -2.0281 0.00000
177 -2.0252 0.00000
178 -2.0221 0.00000
179 -2.0214 0.00000
180 -1.9221 0.00000
181 -1.9044 0.00000
182 -0.7786 0.00000
183 -0.7726 0.00000
184 -0.7626 0.00000
185 -0.7595 0.00000
186 -0.5593 0.00000
187 -0.5505 0.00000
188 0.1249 0.00000
189 0.1278 0.00000
190 0.1290 0.00000
191 0.1322 0.00000
192 0.2007 0.00000
193 0.2307 0.00000
194 1.5871 0.00000
195 1.5922 0.00000
196 1.6005 0.00000
197 1.6028 0.00000
198 1.7054 0.00000
199 1.7620 0.00000
200 2.8816 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 109102.59569109014.42193************ -69.08512 9.81638 -13.28017
Hartree113262.87138113196.68167************ -52.90556 6.84149 -9.74021
E(xc) -1454.87359 -1454.92173 -1474.85309 -0.02502 0.00869 -0.01031
Local ************************232293.76617 124.57289 -16.61257 23.57608
n-local 118.16081 117.25566 15.12437 -0.63680 0.06024 -0.12057
augment 1641.63351 1641.74896 1775.45670 -0.02855 -0.07910 -0.02845
Kinetic 4725.29098 4723.27508 5045.57094 -1.97298 0.04493 -0.35265
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.3008967 -49.5048566 -0.0327086 -0.0811454 0.0800573 0.0437244
in kB -31.7935213 -31.9250524 -0.0210934 -0.0523296 0.0516279 0.0281973
external PRESSURE = -21.2465557 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+01 -.546E+02 -.179E+03 -.469E+00 0.594E+02 0.181E+03 -.599E+00 -.478E+01 -.261E+01 -.271E-06 -.668E-06 0.148E-06
0.467E+02 0.267E+02 -.180E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 0.348E-06 0.647E-06 -.821E-06
0.308E+02 -.162E+02 -.132E+03 -.330E+02 0.173E+02 0.128E+03 0.218E+01 -.112E+01 0.476E+01 -.105E-05 -.372E-06 -.961E-06
-.312E+02 0.170E+02 -.194E+03 0.335E+02 -.182E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 -.409E-06 0.186E-06 -.444E-08
-.464E+02 -.271E+02 -.147E+03 0.501E+02 0.300E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 -.285E-06 -.395E-06 0.373E-06
-.798E+00 0.541E+02 -.147E+03 0.191E+00 -.588E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 0.122E-06 0.224E-05 0.125E-05
0.656E+02 -.370E+02 -.654E+03 -.657E+02 0.371E+02 0.654E+03 0.121E+00 -.781E-01 -.533E-01 -.310E-05 0.546E-06 -.466E-06
-.657E+02 0.368E+02 -.652E+03 0.658E+02 -.368E+02 0.652E+03 -.639E-01 -.119E-01 -.359E-01 -.868E-06 0.205E-05 0.225E-05
-.352E+01 -.415E+01 0.115E+04 0.354E+01 0.417E+01 -.115E+04 -.457E-01 -.364E-01 -.712E+00 -.423E-04 -.327E-04 -.213E-04
-.499E+01 0.103E+01 -.103E+04 0.500E+01 -.101E+01 0.103E+04 0.140E-02 -.277E-01 0.697E+00 -.336E-04 -.261E-04 0.148E-04
-.105E-01 -.777E+00 0.114E+04 -.417E-02 0.770E+00 -.114E+04 0.369E-02 0.127E-01 -.712E+00 -.732E-04 0.509E-04 -.615E-06
0.122E+02 0.128E+02 -.103E+04 -.123E+02 -.128E+02 0.103E+04 0.103E-01 0.747E-02 0.691E+00 -.808E-04 0.756E-04 -.448E-05
-.129E+01 -.597E+00 0.114E+04 0.128E+01 0.604E+00 -.114E+04 0.100E-01 -.405E-02 -.690E+00 0.371E-04 -.677E-04 -.411E-04
0.554E+01 0.493E+01 -.103E+04 -.555E+01 -.493E+01 0.103E+04 0.319E-02 -.574E-02 0.697E+00 0.865E-04 -.428E-04 -.172E-05
0.138E+01 0.532E+01 0.114E+04 -.138E+01 -.531E+01 -.114E+04 -.173E-01 -.311E-01 -.695E+00 -.406E-04 0.503E-04 -.394E-04
-.391E+01 0.184E+01 -.103E+04 0.391E+01 -.184E+01 0.103E+04 0.277E-02 0.153E-01 0.684E+00 -.116E-04 0.117E-04 -.296E-04
-.140E+01 0.132E+01 0.114E+04 0.141E+01 -.135E+01 -.114E+04 -.250E-01 0.170E-01 -.689E+00 -.697E-05 -.822E-05 -.216E-05
0.131E+02 0.676E+01 -.102E+04 -.132E+02 -.676E+01 0.102E+04 0.362E-01 -.164E-01 0.697E+00 0.973E-05 0.513E-05 -.201E-04
-.571E+01 -.266E+01 0.115E+04 0.569E+01 0.266E+01 -.115E+04 -.387E-02 0.152E-01 -.732E+00 0.124E-04 -.747E-04 -.173E-04
-.339E+01 -.117E+02 -.103E+04 0.340E+01 0.117E+02 0.103E+04 -.119E-01 0.217E+00 0.700E+00 0.391E-04 -.700E-04 -.772E-05
0.619E+01 0.347E+01 0.115E+04 -.620E+01 -.348E+01 -.115E+04 -.177E-01 0.181E-01 -.704E+00 -.438E-04 0.484E-04 0.419E-05
0.328E+02 0.194E+02 -.965E+03 -.329E+02 -.195E+02 0.964E+03 0.696E-01 0.676E-01 0.785E+00 -.269E-04 0.620E-04 -.803E-05
0.372E+01 -.204E+01 0.114E+04 -.372E+01 0.204E+01 -.114E+04 -.582E-02 0.100E-01 -.713E+00 0.153E-04 -.494E-04 0.342E-05
-.289E+02 -.238E+02 -.989E+03 0.289E+02 0.239E+02 0.989E+03 -.307E-01 -.268E-01 0.689E+00 -.335E-04 -.557E-04 0.415E-05
0.510E+01 -.360E+01 0.114E+04 -.509E+01 0.361E+01 -.114E+04 -.404E-01 0.999E-02 -.715E+00 0.412E-04 -.227E-04 0.739E-05
0.519E+01 -.174E+02 -.102E+04 -.521E+01 0.175E+02 0.102E+04 0.241E-01 -.165E-01 0.698E+00 0.181E-04 -.637E-05 -.205E-04
-.320E+00 0.773E+01 0.114E+04 0.330E+00 -.770E+01 -.114E+04 -.150E-01 -.723E-01 -.709E+00 0.835E-04 0.314E-04 -.329E-04
-.142E+02 0.199E+02 -.102E+04 0.143E+02 -.199E+02 0.101E+04 -.202E-01 0.448E-01 0.704E+00 0.809E-04 0.287E-04 -.262E-04
-.164E-01 -.778E+01 0.115E+04 0.253E-01 0.778E+01 -.115E+04 -.106E-01 0.757E-02 -.722E+00 -.363E-04 0.202E-04 0.123E-04
-.580E+01 -.212E+02 -.102E+04 0.582E+01 0.212E+02 0.102E+04 -.158E-01 0.791E-02 0.687E+00 -.707E-04 0.928E-05 -.302E-05
-.106E+01 0.585E+00 0.114E+04 0.107E+01 -.580E+00 -.114E+04 -.236E-01 -.606E-03 -.692E+00 0.302E-04 0.328E-04 0.437E-05
0.602E+01 0.336E+02 -.101E+04 -.603E+01 -.336E+02 0.101E+04 0.123E-01 0.615E-01 0.698E+00 0.114E-04 0.784E-04 0.727E-05
0.189E+01 0.638E+01 0.116E+04 -.189E+01 -.639E+01 -.116E+04 -.310E-02 0.158E-01 -.741E+00 0.656E-05 0.685E-04 -.823E-05
-.214E+02 0.181E+02 -.940E+03 0.215E+02 -.181E+02 0.939E+03 -.330E-01 0.868E-01 0.975E+00 0.174E-06 0.346E-04 -.144E-04
0.663E+01 -.238E+01 0.116E+04 -.661E+01 0.239E+01 -.116E+04 -.228E-01 -.184E-01 -.749E+00 -.242E-04 -.164E-04 0.287E-04
0.357E+01 -.361E+02 -.952E+03 -.359E+01 0.361E+02 0.952E+03 0.159E-01 -.601E-01 0.823E+00 -.383E-04 -.233E-04 0.118E-05
-.663E+01 0.395E+01 0.115E+04 0.663E+01 -.395E+01 -.115E+04 -.301E-02 0.226E-01 -.730E+00 0.442E-04 0.893E-05 -.122E-04
-.244E+02 0.698E+01 -.101E+04 0.244E+02 -.697E+01 0.101E+04 -.632E-01 -.275E-01 0.703E+00 0.172E-04 -.225E-04 -.253E-04
-.466E+01 -.404E+01 0.116E+04 0.467E+01 0.404E+01 -.116E+04 -.128E-01 0.774E-02 -.761E+00 -.344E-05 -.411E-04 0.654E-05
0.281E+02 -.153E+02 -.101E+04 -.282E+02 0.154E+02 0.100E+04 0.463E-01 -.130E-01 0.719E+00 0.327E-04 -.388E-04 -.633E-05
-----------------------------------------------------------------------------------------------
-.558E-01 0.251E-01 -.169E+00 0.178E-12 0.220E-12 -.796E-12 -.131E+00 0.197E+00 0.705E-01 -.517E-05 0.225E-04 -.246E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.001079 -0.050482 -0.004058
1.72877 6.34006 21.85320 0.037967 0.022481 -0.010972
2.03113 7.16226 20.31022 0.023834 -0.009669 0.064349
4.24356 5.94656 22.12675 -0.018187 0.003451 -0.028183
4.53293 6.78805 20.59062 -0.024118 -0.034744 0.044475
3.66284 5.23816 20.60634 0.015838 0.038653 0.038433
2.47115 6.93420 21.29858 -0.007775 -0.004438 0.022232
3.79557 6.18903 21.15042 0.016608 -0.005736 0.019784
0.01306 0.14913 15.29676 -0.024188 -0.020154 0.005070
1.39124 0.94103 17.64826 0.017228 -0.018662 -0.014609
-1.37117 2.53756 15.29929 -0.006414 0.000430 -0.003570
0.00842 3.33205 17.65104 -0.003761 0.012302 -0.002994
2.77153 0.14588 15.29781 0.004253 -0.002756 0.038805
4.15107 0.94029 17.64688 -0.005497 -0.015468 -0.016817
1.39177 2.54106 15.30561 -0.011550 -0.022789 -0.012447
8.29549 3.33238 17.64795 0.003117 0.000886 -0.001017
-2.75023 4.92788 15.30074 -0.011838 -0.014469 -0.007241
-1.37291 5.72409 17.65226 0.020238 -0.021712 0.005654
-4.13239 7.31973 15.29942 -0.013651 0.010341 -0.015752
-2.75245 8.10308 17.64872 0.006880 0.118680 0.003521
0.00955 4.92841 15.30336 -0.019688 -0.002299 -0.011494
1.38665 5.72441 17.64269 0.004621 0.006449 -0.004504
-1.37081 7.32007 15.30708 -0.002073 0.007552 -0.026411
5.53529 8.11839 17.64166 0.009830 0.007514 -0.004308
5.53538 0.14579 15.30123 -0.027015 0.009319 0.003125
6.91300 0.94317 17.64831 -0.000910 0.009995 -0.005907
4.15322 2.54264 15.30349 -0.000606 -0.045985 -0.004062
5.53544 3.32993 17.64989 0.015478 0.007514 -0.006279
8.29592 0.14587 15.30019 0.002977 0.007091 -0.010852
9.67740 0.94184 17.64497 0.004218 0.012573 -0.006283
6.91567 2.53771 15.29897 -0.007049 -0.001739 0.000043
2.77125 3.33022 17.65221 0.003138 -0.004408 -0.004901
2.77098 4.92932 15.30266 -0.001089 0.002066 -0.006752
4.15504 5.72195 17.64030 0.005913 0.005756 -0.005557
1.38983 7.32268 15.29934 -0.001257 -0.013680 -0.016104
2.76857 8.11886 17.63985 0.004110 0.004420 -0.003364
5.53441 4.92754 15.30211 0.005742 0.012699 -0.011984
6.91766 5.72515 17.64668 -0.009832 -0.022634 0.004420
4.15288 7.32129 15.29832 -0.002452 0.002388 0.000128
0.00686 8.11846 17.64888 -0.001963 0.009262 -0.003618
-----------------------------------------------------------------------------------
total drift: -0.186683 0.222354 -0.099141
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2582751660 eV
energy without entropy= -216.1585187697 energy(sigma->0) = -216.20839697
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.2 %
volume of typ 3: 11.9 %
total charge
# of ion s p d tot
------------------------------------------
1 0.166 0.002 0.000 0.169
2 0.166 0.002 0.000 0.169
3 0.165 0.002 0.000 0.167
4 0.166 0.002 0.000 0.168
5 0.166 0.002 0.000 0.168
6 0.166 0.002 0.000 0.168
7 0.668 1.495 0.026 2.189
8 0.669 1.494 0.026 2.189
9 0.364 0.208 7.206 7.778
10 0.364 0.208 7.206 7.778
11 0.365 0.209 7.205 7.779
12 0.365 0.208 7.206 7.779
13 0.364 0.207 7.206 7.777
14 0.365 0.208 7.205 7.778
15 0.365 0.209 7.205 7.779
16 0.365 0.209 7.205 7.779
17 0.365 0.209 7.206 7.779
18 0.365 0.209 7.205 7.780
19 0.364 0.208 7.206 7.779
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 0.365 0.208 7.207 7.780
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 7.779
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 0.365 0.209 7.206 7.780
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 1903386. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16899. 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): 879.102
User time (sec): 872.463
System time (sec): 6.639
Elapsed time (sec): 879.557
Maximum memory used (kb): 2972080.
Average memory used (kb): N/A
Minor page faults: 344980
Major page faults: 0
Voluntary context switches: 9523