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 22:25:55
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 0.875- 8 1.11
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 6 1.10 5 1.11 7 1.53
9 0.009 0.016 0.651- 13 2.76 11 2.76 15 2.76 29 2.76 19 2.76 39 2.77 24 2.84 30 2.84
10 2.84
10 0.175 0.098 0.751- 32 2.76 24 2.76 14 2.76 20 2.76 30 2.76 12 2.76 15 2.84 9 2.84
13 2.84
11 0.008 0.265 0.651- 17 2.76 9 2.76 31 2.76 21 2.76 29 2.76 15 2.76 30 2.84 16 2.84
12 2.84
12 0.175 0.348 0.751- 30 2.76 16 2.76 22 2.76 10 2.76 18 2.76 32 2.76 15 2.84 21 2.84
11 2.84
13 0.258 0.015 0.651- 9 2.76 19 2.76 23 2.76 25 2.76 15 2.76 27 2.77 14 2.84 10 2.84
20 2.84
14 0.425 0.098 0.751- 40 2.76 20 2.76 32 2.76 10 2.76 28 2.76 26 2.76 25 2.84 13 2.84
27 2.84
15 0.259 0.266 0.651- 33 2.76 21 2.76 9 2.76 27 2.76 11 2.76 13 2.76 32 2.83 12 2.84
10 2.84
16 0.925 0.348 0.751- 28 2.76 26 2.76 12 2.76 18 2.76 38 2.76 30 2.76 31 2.84 11 2.84
17 2.84
17 0.009 0.515 0.651- 11 2.76 21 2.76 31 2.76 23 2.76 19 2.76 37 2.76 38 2.84 16 2.84
18 2.84
18 0.175 0.598 0.751- 38 2.76 22 2.76 16 2.76 12 2.76 20 2.76 40 2.76 23 2.84 17 2.84
21 2.84
19 0.008 0.765 0.651- 23 2.76 37 2.76 39 2.76 17 2.76 13 2.76 9 2.76 24 2.83 38 2.84
20 2.84
20 0.175 0.849 0.751- 40 2.76 14 2.76 24 2.76 10 2.76 38 2.76 18 2.76 23 2.83 19 2.84
13 2.84
21 0.258 0.515 0.651- 15 2.76 17 2.76 11 2.76 23 2.76 33 2.76 35 2.76 22 2.83 12 2.84
18 2.84
22 0.425 0.598 0.751- 18 2.76 12 2.76 40 2.76 36 2.76 32 2.77 34 2.77 21 2.83 33 2.83
35 2.84
23 0.258 0.765 0.651- 35 2.76 17 2.76 21 2.76 19 2.76 13 2.76 25 2.76 40 2.83 20 2.83
18 2.84
24 0.925 0.849 0.751- 10 2.76 20 2.76 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- 18 2.76 20 2.76 16 2.76 34 2.76 24 2.76 28 2.77 17 2.84 37 2.84
19 2.84
39 0.759 0.765 0.651- 29 2.76 19 2.76 33 2.76 35 2.76 37 2.76 9 2.77 36 2.83 24 2.84
34 2.84
40 0.425 0.849 0.751- 14 2.76 20 2.76 36 2.76 26 2.76 22 2.76 18 2.76 23 2.83 25 2.84
35 2.84
LATTYP: Found a hexagonal cell.
ALAT = 11.0476000000
C/A-ratio = 2.1276114269
Lattice vectors:
A1 = ( 11.0476000000, 0.0000000000, 0.0000000000)
A2 = ( -5.5238000000, 9.5675022500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.5050000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2484.4300
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
position of ions in fractional coordinates (direct lattice)
0.647762760 0.824920960 0.928509920
0.487816530 0.662666390 0.929725510
0.558153890 0.748603150 0.864080770
0.694884590 0.621537750 0.941363430
0.765053980 0.709490480 0.875372370
0.605298610 0.547494890 0.876678800
0.586064870 0.724765770 0.906129550
0.667004990 0.646880380 0.899826620
0.008976210 0.015587260 0.650787440
0.175109510 0.098356850 0.750830060
0.008498700 0.265226500 0.650895010
0.174896170 0.348267910 0.750948410
0.258495600 0.015247690 0.650832350
0.424884100 0.098279840 0.750771500
0.258776030 0.265592430 0.651163850
0.925037570 0.348302320 0.750816730
0.008588110 0.515064030 0.650956650
0.174870130 0.598284780 0.751000380
0.008477960 0.765061560 0.650900720
0.175108150 0.848506380 0.750849730
0.258424410 0.515119600 0.651068240
0.424674810 0.598318300 0.750593230
0.258466700 0.765097280 0.651226500
0.925308920 0.848537990 0.750549400
0.508667170 0.015237720 0.650977760
0.675036940 0.098580550 0.750832000
0.508817190 0.265757900 0.651073990
0.675076060 0.348045600 0.750899410
0.758548190 0.015246630 0.650933630
0.925193700 0.098441200 0.750690180
0.758610210 0.265242890 0.650881710
0.424884350 0.348076370 0.750998130
0.508428890 0.515214800 0.651038330
0.675133560 0.598061010 0.750491550
0.508489110 0.765369790 0.650897130
0.674897160 0.848587080 0.750472310
0.758475030 0.515028940 0.651015120
0.925365890 0.598395480 0.750762920
0.758520120 0.765224810 0.650853920
0.424893090 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 0.87537237
0.60529861 0.54749489 0.87667880
0.58606487 0.72476577 0.90612955
0.66700499 0.64688038 0.89982662
0.00897621 0.01558726 0.65078744
0.17510951 0.09835685 0.75083006
0.00849870 0.26522650 0.65089501
0.17489617 0.34826791 0.75094841
0.25849560 0.01524769 0.65083235
0.42488410 0.09827984 0.75077150
0.25877603 0.26559243 0.65116385
0.92503757 0.34830232 0.75081673
0.00858811 0.51506403 0.65095665
0.17487013 0.59828478 0.75100038
0.00847796 0.76506156 0.65090072
0.17510815 0.84850638 0.75084973
0.25842441 0.51511960 0.65106824
0.42467481 0.59831830 0.75059323
0.25846670 0.76509728 0.65122650
0.92530892 0.84853799 0.75054940
0.50866717 0.01523772 0.65097776
0.67503694 0.09858055 0.75083200
0.50881719 0.26575790 0.65107399
0.67507606 0.34804560 0.75089941
0.75854819 0.01524663 0.65093363
0.92519370 0.09844120 0.75069018
0.75861021 0.26524289 0.65088171
0.42488435 0.34807637 0.75099813
0.50842889 0.51521480 0.65103833
0.67513356 0.59806101 0.75049155
0.50848911 0.76536979 0.65089713
0.67489716 0.84858708 0.75047231
0.75847503 0.51502894 0.65101512
0.92536589 0.59839548 0.75076292
0.75852012 0.76522481 0.65085392
0.42489309 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 20.57562756
3.66284465 5.23815859 20.60633519
2.47114910 6.93419814 21.29857507
3.79556648 6.18902949 21.15042470
0.01306467 0.14913115 15.29675878
1.39123625 0.94102938 17.64826056
-1.37116790 2.53755514 15.29928721
0.00842065 3.33205401 17.65104238
2.77153080 0.14588231 15.29781439
4.15107140 0.94029259 17.64688411
1.39177460 2.54105617 15.30560629
8.29549270 3.33238323 17.64794724
-2.75023268 4.92787627 15.30073606
-1.37291022 5.72409098 17.65226393
-4.13238593 7.31972820 15.29942142
-2.75245474 8.11808670 17.64872290
0.00955187 4.92840793 15.30335898
1.38664681 5.72441168 17.64269387
-1.37080764 7.32006995 15.30707888
5.53528868 8.11838913 17.64166365
5.53538131 0.14578692 15.30123225
6.91299886 0.94316963 17.64830616
4.15321530 2.54263931 15.30349413
5.53543600 3.32992706 17.64989063
8.29591765 0.14587217 15.30019497
9.67740042 0.94183640 17.64497268
6.91567348 2.53771195 15.29897459
2.77124809 3.33022145 17.65221105
2.77097549 4.92931876 15.30265595
4.15503611 5.72195006 17.64030388
1.38983465 7.32267719 15.29933704
2.76856855 8.11885880 17.63985165
5.53441188 4.92754054 15.30211040
6.91765525 5.72515010 17.64668243
4.15287807 7.32129009 15.29832139
0.00685553 8.11845706 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 : 1648
total energy-change (2. order) :-0.2162593E+03 (-0.1020959E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9335367 magnetization
Broyden mixing:
rms(total) = 0.29240E-01 rms(broyden)= 0.29236E-01
rms(prec ) = 0.32870E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115021.98502670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63215462
PAW double counting = 28298.47553678 -27475.76611396
entropy T*S EENTRO = -0.09956843
eigenvalues EBANDS = -1752.89390992
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25927921 eV
energy without entropy = -216.15971078 energy(sigma->0) = -216.20949500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5856132E-02 (-0.1476704E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9332013 magnetization
Broyden mixing:
rms(total) = 0.11336E+00 rms(broyden)= 0.11336E+00
rms(prec ) = 0.13208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1420
0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115022.29260118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61793357
PAW double counting = 28297.63875104 -27474.92675611
entropy T*S EENTRO = -0.09840627
eigenvalues EBANDS = -1752.58170479
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26513534 eV
energy without entropy = -216.16672908 energy(sigma->0) = -216.21593221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6483827E-02 (-0.2498105E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9335671 magnetization
Broyden mixing:
rms(total) = 0.39011E-01 rms(broyden)= 0.39011E-01
rms(prec ) = 0.45050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2257
0.3306 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115022.24325226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61758096
PAW double counting = 28297.57022329 -27474.85814258
entropy T*S EENTRO = -0.09952409
eigenvalues EBANDS = -1752.62318523
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25865151 eV
energy without entropy = -216.15912743 energy(sigma->0) = -216.20888947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5775556E-03 (-0.6623484E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9336471 magnetization
Broyden mixing:
rms(total) = 0.26257E-01 rms(broyden)= 0.26257E-01
rms(prec ) = 0.30316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
1.7083 0.1991 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115022.34496483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61641066
PAW double counting = 28297.43532896 -27474.72312258
entropy T*S EENTRO = -0.09956486
eigenvalues EBANDS = -1752.51980970
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25807396 eV
energy without entropy = -216.15850910 energy(sigma->0) = -216.20829153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1792842E-03 (-0.2104392E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9331258 magnetization
Broyden mixing:
rms(total) = 0.21959E-01 rms(broyden)= 0.21958E-01
rms(prec ) = 0.24528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
2.0962 0.2538 0.1993 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115022.73379808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61057935
PAW double counting = 28296.74772040 -27474.03440186
entropy T*S EENTRO = -0.09959046
eigenvalues EBANDS = -1752.12605241
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25789468 eV
energy without entropy = -216.15830421 energy(sigma->0) = -216.20809944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4057426E-03 (-0.1111386E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9330294 magnetization
Broyden mixing:
rms(total) = 0.52881E-02 rms(broyden)= 0.52878E-02
rms(prec ) = 0.58572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
2.0506 0.6952 0.1066 0.1883 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115022.89327023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60922467
PAW double counting = 28296.52052222 -27473.80718413
entropy T*S EENTRO = -0.09970267
eigenvalues EBANDS = -1751.96472717
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25748893 eV
energy without entropy = -216.15778626 energy(sigma->0) = -216.20763760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2487654E-04 (-0.1381583E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9330227 magnetization
Broyden mixing:
rms(total) = 0.36283E-02 rms(broyden)= 0.36281E-02
rms(prec ) = 0.40054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6924
2.0016 1.2135 0.3812 0.1066 0.2620 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115023.01482392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61034792
PAW double counting = 28296.39938402 -27473.68690727
entropy T*S EENTRO = -0.09970269
eigenvalues EBANDS = -1751.84341051
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25746406 eV
energy without entropy = -216.15776137 energy(sigma->0) = -216.20761271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1110975E-04 (-0.6962276E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9330501 magnetization
Broyden mixing:
rms(total) = 0.25368E-02 rms(broyden)= 0.25365E-02
rms(prec ) = 0.29006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7236
2.1942 1.2402 0.7928 0.1066 0.1896 0.2557 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115023.15092127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61116130
PAW double counting = 28296.28092343 -27473.56916165
entropy T*S EENTRO = -0.09972584
eigenvalues EBANDS = -1751.70737730
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25745295 eV
energy without entropy = -216.15772710 energy(sigma->0) = -216.20759002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2881301E-05 (-0.3954651E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9330310 magnetization
Broyden mixing:
rms(total) = 0.34399E-02 rms(broyden)= 0.34397E-02
rms(prec ) = 0.39978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
2.3529 1.1450 1.1450 0.1066 0.3104 0.2666 0.1884 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115023.27632097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61133324
PAW double counting = 28296.20778922 -27473.49627600
entropy T*S EENTRO = -0.09971729
eigenvalues EBANDS = -1751.58191242
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25745583 eV
energy without entropy = -216.15773854 energy(sigma->0) = -216.20759718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.9905591E-05 (-0.1674239E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9330141 magnetization
Broyden mixing:
rms(total) = 0.92209E-03 rms(broyden)= 0.92154E-03
rms(prec ) = 0.10734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
2.3611 1.1994 1.1994 0.5552 0.1066 0.3357 0.2573 0.1891 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115023.35831264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61139642
PAW double counting = 28296.17646839 -27473.46502426
entropy T*S EENTRO = -0.09971933
eigenvalues EBANDS = -1751.49990289
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25744592 eV
energy without entropy = -216.15772659 energy(sigma->0) = -216.20758625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1609224E-06 (-0.2637557E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9329972 magnetization
Broyden mixing:
rms(total) = 0.59928E-03 rms(broyden)= 0.59847E-03
rms(prec ) = 0.71731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7535
2.3289 1.5634 1.1086 1.1086 0.1066 0.3546 0.3264 0.2590 0.1903 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115023.43025821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61162219
PAW double counting = 28296.17137181 -27473.45999601
entropy T*S EENTRO = -0.09972188
eigenvalues EBANDS = -1751.42811237
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25744608 eV
energy without entropy = -216.15772421 energy(sigma->0) = -216.20758514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1300523E-05 (-0.1474452E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9329552 magnetization
Broyden mixing:
rms(total) = 0.37679E-03 rms(broyden)= 0.37551E-03
rms(prec ) = 0.47539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7590
2.2882 1.9805 1.1058 1.1058 0.4789 0.1066 0.3488 0.2950 0.2602 0.1905
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115023.56002754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61205805
PAW double counting = 28296.15946892 -27473.44823446
entropy T*S EENTRO = -0.09972347
eigenvalues EBANDS = -1751.29863729
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25744738 eV
energy without entropy = -216.15772391 energy(sigma->0) = -216.20758565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1289653E-05 (-0.8003458E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9329328 magnetization
Broyden mixing:
rms(total) = 0.37385E-03 rms(broyden)= 0.37256E-03
rms(prec ) = 0.46828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7734
2.3122 2.3122 1.1014 1.1014 0.7970 0.1066 0.3624 0.3170 0.2603 0.1903
0.1883 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115023.63244992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61226468
PAW double counting = 28296.14876563 -27473.43760815
entropy T*S EENTRO = -0.09972511
eigenvalues EBANDS = -1751.22634419
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25744867 eV
energy without entropy = -216.15772356 energy(sigma->0) = -216.20758612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1807290E-05 (-0.4734142E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9329164 magnetization
Broyden mixing:
rms(total) = 0.31640E-03 rms(broyden)= 0.31487E-03
rms(prec ) = 0.38966E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7681
2.4304 2.4304 1.0597 1.0597 1.0449 0.1066 0.3751 0.3473 0.3000 0.2587
0.1899 0.1908 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115023.71323233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61247341
PAW double counting = 28296.13360713 -27473.42253845
entropy T*S EENTRO = -0.09972546
eigenvalues EBANDS = -1751.14568318
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25745048 eV
energy without entropy = -216.15772502 energy(sigma->0) = -216.20758775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1639721E-05 (-0.2807119E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9329058 magnetization
Broyden mixing:
rms(total) = 0.14093E-03 rms(broyden)= 0.13746E-03
rms(prec ) = 0.20150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8025
2.5478 2.5478 1.2144 1.2144 0.8867 0.8867 0.1066 0.3888 0.3229 0.2906
0.2591 0.1879 0.1904 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115023.77493607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61262878
PAW double counting = 28296.12052895 -27473.40952976
entropy T*S EENTRO = -0.09972626
eigenvalues EBANDS = -1751.08406615
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25745212 eV
energy without entropy = -216.15772586 energy(sigma->0) = -216.20758899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3458292E-05 (-0.2721436E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9328901 magnetization
Broyden mixing:
rms(total) = 0.17735E-03 rms(broyden)= 0.17460E-03
rms(prec ) = 0.21416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
3.0041 2.5024 1.4430 1.4430 0.9452 0.9452 0.1066 0.3709 0.3431 0.3045
0.2594 0.2868 0.1883 0.1898 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115023.86870605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61288389
PAW double counting = 28296.09808115 -27473.38718869
entropy T*S EENTRO = -0.09972759
eigenvalues EBANDS = -1750.99044669
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25745558 eV
energy without entropy = -216.15772799 energy(sigma->0) = -216.20759178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2896257E-05 (-0.2624431E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9328733 magnetization
Broyden mixing:
rms(total) = 0.12580E-03 rms(broyden)= 0.12190E-03
rms(prec ) = 0.15099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8649
3.4769 2.5215 1.6275 1.4367 0.9452 0.9452 0.6555 0.1066 0.4071 0.3237
0.3033 0.2599 0.2599 0.1883 0.1909 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115023.94744277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61309399
PAW double counting = 28296.07825920 -27473.36744894
entropy T*S EENTRO = -0.09972805
eigenvalues EBANDS = -1750.91184030
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25745847 eV
energy without entropy = -216.15773042 energy(sigma->0) = -216.20759445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2472647E-05 (-0.1561875E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9328635 magnetization
Broyden mixing:
rms(total) = 0.12293E-03 rms(broyden)= 0.11894E-03
rms(prec ) = 0.14116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
4.0449 2.5362 1.9016 1.2669 1.0036 1.0036 0.8486 0.1066 0.3969 0.3226
0.3018 0.2745 0.2609 0.1882 0.1897 0.1907 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115024.00161572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61323087
PAW double counting = 28296.06405181 -27473.35328294
entropy T*S EENTRO = -0.09972857
eigenvalues EBANDS = -1750.85776479
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25746095 eV
energy without entropy = -216.15773238 energy(sigma->0) = -216.20759666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1589815E-05 (-0.7886830E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9328563 magnetization
Broyden mixing:
rms(total) = 0.80279E-04 rms(broyden)= 0.74021E-04
rms(prec ) = 0.89782E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
4.4022 2.5424 1.9407 1.2607 1.0608 1.0608 0.8719 0.4314 0.4314 0.1066
0.3330 0.3107 0.2586 0.2712 0.1883 0.1899 0.1919 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115024.03424944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61331511
PAW double counting = 28296.05577314 -27473.34502612
entropy T*S EENTRO = -0.09972889
eigenvalues EBANDS = -1750.82519473
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25746254 eV
energy without entropy = -216.15773365 energy(sigma->0) = -216.20759809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1182463E-05 (-0.3520128E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9328531 magnetization
Broyden mixing:
rms(total) = 0.73588E-04 rms(broyden)= 0.66705E-04
rms(prec ) = 0.80487E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
5.3123 2.5613 1.9907 1.5864 1.1303 1.1303 0.9426 0.8459 0.4042 0.1066
0.3268 0.3086 0.2899 0.2594 0.2705 0.1884 0.1914 0.1899 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115024.05173644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61336550
PAW double counting = 28296.05210656 -27473.34137080
entropy T*S EENTRO = -0.09972892
eigenvalues EBANDS = -1750.80774802
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25746372 eV
energy without entropy = -216.15773480 energy(sigma->0) = -216.20759926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2091103E-05 (-0.6066918E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9328508 magnetization
Broyden mixing:
rms(total) = 0.51605E-04 rms(broyden)= 0.41201E-04
rms(prec ) = 0.51156E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
5.9600 2.7087 2.3381 1.4708 1.4708 1.0044 1.0044 0.8042 0.8042 0.1066
0.4035 0.3336 0.3179 0.2907 0.2590 0.2590 0.1882 0.1917 0.1894 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115024.07902667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61344725
PAW double counting = 28296.04698642 -27473.33626848
entropy T*S EENTRO = -0.09972912
eigenvalues EBANDS = -1750.78052360
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25746581 eV
energy without entropy = -216.15773669 energy(sigma->0) = -216.20760125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1365857E-05 (-0.2413494E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9328498 magnetization
Broyden mixing:
rms(total) = 0.37012E-04 rms(broyden)= 0.20109E-04
rms(prec ) = 0.26324E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
6.1946 2.7908 2.3901 1.4968 1.4968 1.0426 1.0426 0.8123 0.8123 0.6158
0.1066 0.4048 0.3351 0.3203 0.2919 0.2591 0.2596 0.1882 0.1919 0.1895
0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115024.09198731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61347736
PAW double counting = 28296.04483464 -27473.33411673
entropy T*S EENTRO = -0.09972910
eigenvalues EBANDS = -1750.76759444
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25746718 eV
energy without entropy = -216.15773808 energy(sigma->0) = -216.20760263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7743256E-06 (-0.1288060E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9328499 magnetization
Broyden mixing:
rms(total) = 0.37139E-04 rms(broyden)= 0.20343E-04
rms(prec ) = 0.25360E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
6.4406 2.9166 2.4372 1.5466 1.5466 1.1644 1.1644 0.8642 0.8642 0.7495
0.1066 0.4047 0.3339 0.3182 0.3013 0.3013 0.2596 0.2596 0.1882 0.1895
0.1904 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115024.09780519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61349088
PAW double counting = 28296.04464429 -27473.33392500
entropy T*S EENTRO = -0.09972903
eigenvalues EBANDS = -1750.76179229
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25746795 eV
energy without entropy = -216.15773892 energy(sigma->0) = -216.20760344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7476447E-06 (-0.1345560E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9328504 magnetization
Broyden mixing:
rms(total) = 0.35708E-04 rms(broyden)= 0.17595E-04
rms(prec ) = 0.21603E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0402
6.6881 3.0478 2.4760 1.6458 1.6458 1.2002 1.2002 0.8741 0.8741 0.7624
0.5318 0.1066 0.4037 0.3351 0.3203 0.2935 0.2596 0.2596 0.1882 0.1919
0.1895 0.1904 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115024.10313559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61350285
PAW double counting = 28296.04483094 -27473.33410928
entropy T*S EENTRO = -0.09972914
eigenvalues EBANDS = -1750.75647688
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25746870 eV
energy without entropy = -216.15773956 energy(sigma->0) = -216.20760413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4841095E-06 (-0.9607784E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9328507 magnetization
Broyden mixing:
rms(total) = 0.34365E-04 rms(broyden)= 0.14678E-04
rms(prec ) = 0.17699E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
6.9036 3.2466 2.5226 1.9138 1.6126 1.1484 1.1484 0.8855 0.8855 0.7924
0.7924 0.1066 0.4043 0.3366 0.3206 0.3090 0.2916 0.2595 0.2595 0.1882
0.1895 0.1904 0.1919 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115024.10662510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61351058
PAW double counting = 28296.04521722 -27473.33449312
entropy T*S EENTRO = -0.09972907
eigenvalues EBANDS = -1750.75299809
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25746918 eV
energy without entropy = -216.15774011 energy(sigma->0) = -216.20760465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.3473178E-06 (-0.6265354E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9328508 magnetization
Broyden mixing:
rms(total) = 0.32732E-04 rms(broyden)= 0.10291E-04
rms(prec ) = 0.12269E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0429
7.0074 3.4196 2.5609 2.1278 1.5073 1.1156 1.0364 1.0364 0.9091 0.9091
0.7467 0.4922 0.1066 0.4030 0.3337 0.3202 0.2937 0.2748 0.2591 0.2591
0.1882 0.1895 0.1904 0.1919 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115024.10894517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61351537
PAW double counting = 28296.04562936 -27473.33490287
entropy T*S EENTRO = -0.09972909
eigenvalues EBANDS = -1750.75068553
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25746953 eV
energy without entropy = -216.15774044 energy(sigma->0) = -216.20760499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2329652E-06 (-0.3677096E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9328507 magnetization
Broyden mixing:
rms(total) = 0.32161E-04 rms(broyden)= 0.82975E-05
rms(prec ) = 0.98995E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
7.1661 3.8221 2.6494 2.3243 1.4017 1.4017 1.2010 1.2010 0.8920 0.8920
0.7652 0.7652 0.1066 0.4031 0.3637 0.3338 0.3194 0.2916 0.2592 0.2592
0.2703 0.1882 0.1895 0.1904 0.1919 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115024.11025563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61351777
PAW double counting = 28296.04588859 -27473.33516056
entropy T*S EENTRO = -0.09972909
eigenvalues EBANDS = -1750.74937924
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25746976 eV
energy without entropy = -216.15774068 energy(sigma->0) = -216.20760522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3134410E-06 (-0.3890659E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9328505 magnetization
Broyden mixing:
rms(total) = 0.31523E-04 rms(broyden)= 0.53117E-05
rms(prec ) = 0.64530E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
7.4092 4.4661 2.7421 2.4238 1.5362 1.5362 1.2546 1.2546 0.8961 0.8961
0.7897 0.7897 0.5231 0.1066 0.4047 0.3507 0.3350 0.3193 0.2919 0.2594
0.2599 0.2637 0.1882 0.1895 0.1904 0.1918 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91485.06982498
-Hartree energ DENC = -115024.11194653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61352010
PAW double counting = 28296.04602070 -27473.33529123
entropy T*S EENTRO = -0.09972905
eigenvalues EBANDS = -1750.74769244
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25747008 eV
energy without entropy = -216.15774102 energy(sigma->0) = -216.20760555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------