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 22:28:11
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 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 2.85
12 0.175 0.348 0.752- 30 2.76 16 2.76 22 2.76 10 2.76 18 2.76 32 2.76 15 2.85 21 2.85
11 2.85
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 10 2.84
12 2.85
16 0.925 0.348 0.751- 28 2.76 26 2.76 12 2.76 18 2.76 38 2.76 30 2.76 31 2.84 11 2.84
17 2.84
17 0.009 0.515 0.651- 11 2.76 21 2.76 31 2.76 23 2.76 19 2.76 37 2.76 38 2.84 16 2.84
18 2.84
18 0.175 0.598 0.751- 38 2.76 22 2.76 16 2.76 12 2.76 20 2.76 40 2.76 23 2.84 17 2.84
21 2.84
19 0.008 0.765 0.651- 23 2.76 37 2.76 39 2.76 17 2.76 13 2.76 9 2.76 24 2.83 38 2.84
20 2.84
20 0.175 0.849 0.751- 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 18 2.84
12 2.85
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 0.876010370
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 0.751586410
0.258495600 0.015247690 0.650832350
0.424884100 0.098279840 0.750771500
0.258776030 0.265592430 0.651163850
0.925037570 0.348302320 0.750816730
0.008588110 0.515064030 0.650956650
0.174870130 0.598284780 0.751000380
0.008477960 0.765061560 0.650900720
0.175108150 0.848506380 0.750849730
0.258424410 0.515119600 0.651068240
0.424674810 0.598318300 0.750593230
0.258466700 0.765097280 0.651226500
0.925308920 0.848537990 0.750549400
0.508667170 0.015237720 0.650977760
0.675036940 0.098580550 0.750832000
0.508817190 0.265757900 0.651073990
0.675076060 0.348045600 0.750899410
0.758548190 0.015246630 0.650933630
0.925193700 0.098441200 0.750690180
0.758610210 0.265242890 0.650881710
0.424884350 0.348076370 0.750998130
0.508428890 0.515214800 0.651038330
0.675133560 0.598061010 0.750491550
0.508489110 0.765369790 0.650897130
0.674897160 0.848587080 0.750472310
0.758475030 0.515028940 0.651015120
0.925365890 0.598395480 0.750762920
0.758520120 0.765224810 0.650853920
0.424893090 0.848545090 0.750856390
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045258699 0.026130122 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052260244 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042544140 0.000000000 0.000000000 1.000000000
Length of vectors
0.052260244 0.052260244 0.042544140
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045259 0.026130 0.000000 1.000000
0.000000 0.052260 0.000000 1.000000
0.045259 0.078390 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 200
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 573440
max r-space proj IRMAX = 2971 max aug-charges IRDMAX= 112025
dimension x,y,z NGX = 64 NGY = 64 NGZ = 140
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 280
support grid NGXF= 256 NGYF= 256 NGZF= 560
ions per type = 6 2 32
NGX,Y,Z is equivalent to a cutoff of 9.63, 9.63, 9.90 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.26, 19.26, 19.80 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 20.54 20.54 43.70*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 100; NELMIN= 5; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.279E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 1.00 12.01195.08
Ionic Valenz
ZVAL = 1.00 4.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 0.32 0.77 1.30
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 334.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 62.11 419.14
Fermi-wavevector in a.u.,A,eV,Ry = 0.838651 1.584821 9.569466 0.703336
Thomas-Fermi vector in A = 1.952741
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 33
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
old parameters found on file WAVECAR:
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04525870 0.02613012 0.00000000 0.250
0.00000000 0.05226024 0.00000000 0.250
0.04525870 0.07839037 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.64776276 0.82492096 0.92850992
0.48781653 0.66266639 0.92972551
0.55815389 0.74860315 0.86408077
0.69488459 0.62153775 0.94136343
0.76505398 0.70949048 0.87601037
0.60529861 0.54749489 0.87667880
0.58606487 0.72476577 0.90612955
0.66700499 0.64688038 0.89982662
0.00897621 0.01558726 0.65078744
0.17510951 0.09835685 0.75083006
0.00849870 0.26522650 0.65089501
0.17489617 0.34826791 0.75158641
0.25849560 0.01524769 0.65083235
0.42488410 0.09827984 0.75077150
0.25877603 0.26559243 0.65116385
0.92503757 0.34830232 0.75081673
0.00858811 0.51506403 0.65095665
0.17487013 0.59828478 0.75100038
0.00847796 0.76506156 0.65090072
0.17510815 0.84850638 0.75084973
0.25842441 0.51511960 0.65106824
0.42467481 0.59831830 0.75059323
0.25846670 0.76509728 0.65122650
0.92530892 0.84853799 0.75054940
0.50866717 0.01523772 0.65097776
0.67503694 0.09858055 0.75083200
0.50881719 0.26575790 0.65107399
0.67507606 0.34804560 0.75089941
0.75854819 0.01524663 0.65093363
0.92519370 0.09844120 0.75069018
0.75861021 0.26524289 0.65088171
0.42488435 0.34807637 0.75099813
0.50842889 0.51521480 0.65103833
0.67513356 0.59806101 0.75049155
0.50848911 0.76536979 0.65089713
0.67489716 0.84858708 0.75047231
0.75847503 0.51502894 0.65101512
0.92536589 0.59839548 0.75076292
0.75852012 0.76522481 0.65085392
0.42489309 0.84854509 0.75085639
position of ions in cartesian coordinates (Angst):
2.59952547 7.89243314 21.82462567
1.72876529 6.34006218 21.85319811
2.03112684 7.16226232 20.31021850
4.24355677 5.94656382 22.12674742
4.53292684 6.78805176 20.59062375
3.66284465 5.23815859 20.60633519
2.47114910 6.93419814 21.29857507
3.79556648 6.18902949 21.15042470
0.01306467 0.14913115 15.29675878
1.39123625 0.94102938 17.64826056
-1.37116790 2.53755514 15.29928721
0.00842065 3.33205401 17.66603857
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 : 1656
total energy-change (2. order) :-0.2163493E+03 (-0.1771781E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9035147 magnetization
Broyden mixing:
rms(total) = 0.28886E+00 rms(broyden)= 0.28886E+00
rms(prec ) = 0.35010E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115016.32793270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62861704
PAW double counting = 28296.28697055 -27473.56951233
entropy T*S EENTRO = -0.08864080
eigenvalues EBANDS = -1741.06587880
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.34934372 eV
energy without entropy = -216.26070292 energy(sigma->0) = -216.30502332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1484692E+01 (-0.4487895E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9151286 magnetization
Broyden mixing:
rms(total) = 0.12091E+01 rms(broyden)= 0.12091E+01
rms(prec ) = 0.14324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1849
0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115012.46061707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62244723
PAW double counting = 28289.65367643 -27466.96441531
entropy T*S EENTRO = -0.06969044
eigenvalues EBANDS = -1746.40247037
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.83403621 eV
energy without entropy = -217.76434578 energy(sigma->0) = -217.79919099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1524964E+01 (-0.8766201E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9477698 magnetization
Broyden mixing:
rms(total) = 0.24030E+00 rms(broyden)= 0.24030E+00
rms(prec ) = 0.26880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2207
0.2207 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115010.89833797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61611464
PAW double counting = 28292.50977323 -27469.84900405
entropy T*S EENTRO = -0.09271359
eigenvalues EBANDS = -1746.38193774
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.30907216 eV
energy without entropy = -216.21635857 energy(sigma->0) = -216.26271536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3722886E-01 (-0.1395635E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9356612 magnetization
Broyden mixing:
rms(total) = 0.17727E+00 rms(broyden)= 0.17727E+00
rms(prec ) = 0.20368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2940
0.3559 0.3559 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115010.64150004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61968306
PAW double counting = 28293.72115885 -27471.04558503
entropy T*S EENTRO = -0.09324669
eigenvalues EBANDS = -1746.61938677
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27184329 eV
energy without entropy = -216.17859661 energy(sigma->0) = -216.22521995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1123400E-01 (-0.4460016E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9344804 magnetization
Broyden mixing:
rms(total) = 0.57705E-01 rms(broyden)= 0.57704E-01
rms(prec ) = 0.64944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3577
0.4824 0.4824 0.2888 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115010.11054945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62399601
PAW double counting = 28293.82676583 -27471.12455779
entropy T*S EENTRO = -0.09962129
eigenvalues EBANDS = -1747.16367592
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26060929 eV
energy without entropy = -216.16098800 energy(sigma->0) = -216.21079865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1962024E-03 (-0.1872164E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9339132 magnetization
Broyden mixing:
rms(total) = 0.61585E-01 rms(broyden)= 0.61585E-01
rms(prec ) = 0.70447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4943
1.3002 0.3945 0.3945 0.2094 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115009.70131961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62462951
PAW double counting = 28293.97954290 -27471.26390303
entropy T*S EENTRO = -0.09981616
eigenvalues EBANDS = -1747.58697242
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26080550 eV
energy without entropy = -216.16098934 energy(sigma->0) = -216.21089742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2339917E-02 (-0.5932447E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9336966 magnetization
Broyden mixing:
rms(total) = 0.27757E-01 rms(broyden)= 0.27756E-01
rms(prec ) = 0.31344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5661
1.5048 0.6440 0.5370 0.3328 0.2089 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115009.20253499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62322271
PAW double counting = 28294.34913300 -27471.62545492
entropy T*S EENTRO = -0.09960183
eigenvalues EBANDS = -1748.09026288
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846558 eV
energy without entropy = -216.15886375 energy(sigma->0) = -216.20866467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3099394E-03 (-0.3224799E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9333793 magnetization
Broyden mixing:
rms(total) = 0.29200E-01 rms(broyden)= 0.29200E-01
rms(prec ) = 0.32929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6576
2.0585 1.1228 0.4294 0.3766 0.1686 0.2236 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115008.85579226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62086340
PAW double counting = 28294.38665240 -27471.65907785
entropy T*S EENTRO = -0.09978204
eigenvalues EBANDS = -1748.43867249
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25877552 eV
energy without entropy = -216.15899348 energy(sigma->0) = -216.20888450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5935515E-04 (-0.2607472E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9334776 magnetization
Broyden mixing:
rms(total) = 0.29526E-01 rms(broyden)= 0.29526E-01
rms(prec ) = 0.33871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6467
2.2758 1.1829 0.4230 0.4230 0.2758 0.2328 0.1700 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115008.38487347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61788016
PAW double counting = 28294.23262403 -27471.49901500
entropy T*S EENTRO = -0.09954472
eigenvalues EBANDS = -1748.91282048
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25871616 eV
energy without entropy = -216.15917144 energy(sigma->0) = -216.20894380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2819715E-03 (-0.7670482E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9335270 magnetization
Broyden mixing:
rms(total) = 0.21412E-01 rms(broyden)= 0.21412E-01
rms(prec ) = 0.24655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6572
2.3396 1.2215 0.5860 0.5860 0.3079 0.3079 0.1688 0.2082 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115008.20621034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61653473
PAW double counting = 28294.07545407 -27471.33951285
entropy T*S EENTRO = -0.09966919
eigenvalues EBANDS = -1749.09206394
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25843419 eV
energy without entropy = -216.15876500 energy(sigma->0) = -216.20859960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1298923E-03 (-0.4528956E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9336559 magnetization
Broyden mixing:
rms(total) = 0.40963E-02 rms(broyden)= 0.40961E-02
rms(prec ) = 0.46023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6428
2.3666 1.2679 0.6310 0.6310 0.3286 0.3286 0.3039 0.1690 0.2094 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115008.00848571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61532658
PAW double counting = 28293.79000156 -27471.05154789
entropy T*S EENTRO = -0.09972934
eigenvalues EBANDS = -1749.29090281
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25830430 eV
energy without entropy = -216.15857496 energy(sigma->0) = -216.20843963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2592745E-04 (-0.9488980E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9337508 magnetization
Broyden mixing:
rms(total) = 0.34616E-02 rms(broyden)= 0.34614E-02
rms(prec ) = 0.39875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
2.3826 1.4009 0.8508 0.6124 0.6124 0.3206 0.3206 0.2523 0.1690 0.2098
0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115007.89850521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61446353
PAW double counting = 28293.68792010 -27470.94882008
entropy T*S EENTRO = -0.09974861
eigenvalues EBANDS = -1749.40067329
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25833023 eV
energy without entropy = -216.15858161 energy(sigma->0) = -216.20845592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.5176658E-04 (-0.1902242E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9338423 magnetization
Broyden mixing:
rms(total) = 0.23344E-02 rms(broyden)= 0.23342E-02
rms(prec ) = 0.27416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6485
2.3905 1.4751 0.9429 0.6042 0.6042 0.3321 0.3321 0.1690 0.1895 0.2088
0.2748 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115007.74705707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61333548
PAW double counting = 28293.60882045 -27470.86932294
entropy T*S EENTRO = -0.09972619
eigenvalues EBANDS = -1749.55146504
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25838199 eV
energy without entropy = -216.15865580 energy(sigma->0) = -216.20851890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2407674E-04 (-0.5930540E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9338873 magnetization
Broyden mixing:
rms(total) = 0.19433E-02 rms(broyden)= 0.19430E-02
rms(prec ) = 0.23030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
2.3933 1.8380 1.0858 0.7421 0.7421 0.5270 0.3458 0.3056 0.2567 0.1690
0.2086 0.1894 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115007.67592676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61286436
PAW double counting = 28293.58773796 -27470.84800863
entropy T*S EENTRO = -0.09971711
eigenvalues EBANDS = -1749.62238921
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25840607 eV
energy without entropy = -216.15868896 energy(sigma->0) = -216.20854752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6477300E-04 (-0.7965175E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9339605 magnetization
Broyden mixing:
rms(total) = 0.10677E-02 rms(broyden)= 0.10672E-02
rms(prec ) = 0.12725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7006
2.2826 2.2826 1.0695 0.8050 0.8050 0.5610 0.3343 0.3343 0.3086 0.2678
0.1690 0.2096 0.1896 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115007.48449469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61164047
PAW double counting = 28293.55021151 -27470.80983016
entropy T*S EENTRO = -0.09971233
eigenvalues EBANDS = -1749.81331897
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847084 eV
energy without entropy = -216.15875851 energy(sigma->0) = -216.20861468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4102184E-04 (-0.4687592E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9340055 magnetization
Broyden mixing:
rms(total) = 0.46056E-03 rms(broyden)= 0.45947E-03
rms(prec ) = 0.60046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7488
2.5035 2.5035 1.1379 1.1379 0.7211 0.7211 0.5371 0.3486 0.3031 0.3031
0.2575 0.1690 0.2095 0.1908 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115007.35900011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61086031
PAW double counting = 28293.54132382 -27470.80060859
entropy T*S EENTRO = -0.09970681
eigenvalues EBANDS = -1749.93841381
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25851186 eV
energy without entropy = -216.15880505 energy(sigma->0) = -216.20865846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.5654122E-04 (-0.4381299E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9340575 magnetization
Broyden mixing:
rms(total) = 0.42533E-03 rms(broyden)= 0.42416E-03
rms(prec ) = 0.52255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7655
2.8421 2.5514 1.2329 1.2329 0.7373 0.7373 0.5304 0.4190 0.3283 0.3283
0.2949 0.2559 0.1690 0.2095 0.1907 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115007.18576057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60982040
PAW double counting = 28293.55065679 -27470.80956873
entropy T*S EENTRO = -0.09970532
eigenvalues EBANDS = -1750.11104431
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25856841 eV
energy without entropy = -216.15886309 energy(sigma->0) = -216.20871575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3052212E-04 (-0.2109757E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9341054 magnetization
Broyden mixing:
rms(total) = 0.32682E-03 rms(broyden)= 0.32529E-03
rms(prec ) = 0.40188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7835
3.2418 2.4886 1.3101 1.3101 0.7739 0.7739 0.5776 0.5776 0.3379 0.3379
0.2980 0.2755 0.2593 0.1690 0.2095 0.1906 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115007.08331154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60924080
PAW double counting = 28293.56853469 -27470.82725756
entropy T*S EENTRO = -0.09970358
eigenvalues EBANDS = -1750.21313507
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25859893 eV
energy without entropy = -216.15889535 energy(sigma->0) = -216.20874714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.2214602E-04 (-0.1250461E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9341350 magnetization
Broyden mixing:
rms(total) = 0.39919E-03 rms(broyden)= 0.39793E-03
rms(prec ) = 0.47130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
3.6775 2.4595 1.5907 1.1459 0.8615 0.8615 0.6204 0.6204 0.3594 0.3594
0.3006 0.3006 0.2572 0.1690 0.2096 0.1884 0.1907 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115007.00888368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60884733
PAW double counting = 28293.59824240 -27470.85686386
entropy T*S EENTRO = -0.09970111
eigenvalues EBANDS = -1750.28729548
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25862107 eV
energy without entropy = -216.15891997 energy(sigma->0) = -216.20877052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1771050E-04 (-0.8552980E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9341578 magnetization
Broyden mixing:
rms(total) = 0.31551E-03 rms(broyden)= 0.31392E-03
rms(prec ) = 0.36798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8162
3.9846 2.4492 1.6739 1.0932 0.9825 0.9825 0.6594 0.6594 0.5203 0.3686
0.3206 0.3206 0.2882 0.2575 0.1690 0.2094 0.1908 0.1887 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115006.94715496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60853076
PAW double counting = 28293.62854175 -27470.88707692
entropy T*S EENTRO = -0.09970015
eigenvalues EBANDS = -1750.34881260
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25863878 eV
energy without entropy = -216.15893864 energy(sigma->0) = -216.20878871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1535048E-04 (-0.5915191E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9341683 magnetization
Broyden mixing:
rms(total) = 0.21186E-03 rms(broyden)= 0.20950E-03
rms(prec ) = 0.24571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9092
5.1294 2.4757 2.1727 1.4071 1.0525 1.0525 0.7501 0.7501 0.5476 0.3791
0.3334 0.3334 0.3078 0.2872 0.2573 0.1690 0.2095 0.1885 0.1907 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115006.90011512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60831503
PAW double counting = 28293.66049047 -27470.91894764
entropy T*S EENTRO = -0.09969991
eigenvalues EBANDS = -1750.39573028
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25865414 eV
energy without entropy = -216.15895422 energy(sigma->0) = -216.20880418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2026013E-04 (-0.1105754E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9341857 magnetization
Broyden mixing:
rms(total) = 0.97728E-04 rms(broyden)= 0.92484E-04
rms(prec ) = 0.11240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
5.4297 2.5139 2.2819 1.4264 1.0489 1.0489 0.7509 0.7509 0.5402 0.4096
0.4096 0.3475 0.3030 0.3030 0.2891 0.2571 0.1690 0.2095 0.1907 0.1883
0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115006.83475675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60802907
PAW double counting = 28293.70946864 -27470.96783237
entropy T*S EENTRO = -0.09969888
eigenvalues EBANDS = -1750.46091743
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25867440 eV
energy without entropy = -216.15897551 energy(sigma->0) = -216.20882495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4649071E-05 (-0.1128186E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9341892 magnetization
Broyden mixing:
rms(total) = 0.80013E-04 rms(broyden)= 0.73516E-04
rms(prec ) = 0.90247E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9369
5.8228 2.6614 2.3783 1.4408 1.1087 1.1087 0.8652 0.7745 0.7745 0.5545
0.3886 0.3477 0.3156 0.3156 0.1690 0.2887 0.2587 0.2605 0.2095 0.1907
0.1883 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115006.82230538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60798396
PAW double counting = 28293.71838495 -27470.97673904
entropy T*S EENTRO = -0.09969942
eigenvalues EBANDS = -1750.47333744
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25867904 eV
energy without entropy = -216.15897963 energy(sigma->0) = -216.20882934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.7547540E-05 (-0.1850658E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9341934 magnetization
Broyden mixing:
rms(total) = 0.62296E-04 rms(broyden)= 0.53696E-04
rms(prec ) = 0.66071E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
5.9884 2.7528 2.3985 1.4293 1.2018 1.2018 0.9282 0.7614 0.7614 0.5548
0.4353 0.4353 0.3432 0.3144 0.3144 0.2907 0.1690 0.2095 0.2577 0.2484
0.1907 0.1884 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115006.80399596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60792596
PAW double counting = 28293.72830280 -27470.98663704
entropy T*S EENTRO = -0.09969925
eigenvalues EBANDS = -1750.49161643
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25868659 eV
energy without entropy = -216.15898734 energy(sigma->0) = -216.20883697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3447021E-05 (-0.5463468E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9341957 magnetization
Broyden mixing:
rms(total) = 0.72017E-04 rms(broyden)= 0.64722E-04
rms(prec ) = 0.77214E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9924
6.4984 3.2295 2.4405 1.9240 1.4507 1.0585 1.0585 0.7627 0.7627 0.7565
0.5544 0.4017 0.3454 0.3144 0.3144 0.2898 0.1690 0.2588 0.2559 0.2095
0.1907 0.1884 0.1893 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115006.79603815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60790179
PAW double counting = 28293.72956842 -27470.98788840
entropy T*S EENTRO = -0.09969947
eigenvalues EBANDS = -1750.49956756
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25869004 eV
energy without entropy = -216.15899057 energy(sigma->0) = -216.20884030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.5101771E-05 (-0.1350893E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9341985 magnetization
Broyden mixing:
rms(total) = 0.59181E-04 rms(broyden)= 0.50050E-04
rms(prec ) = 0.58454E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
6.6886 3.4302 2.4605 2.0880 1.4475 1.0593 1.0593 0.8089 0.8089 0.7205
0.7205 0.5484 0.4028 0.3448 0.3223 0.3125 0.2904 0.1690 0.2570 0.2590
0.2095 0.1908 0.1883 0.1893 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115006.78282147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60786272
PAW double counting = 28293.72982436 -27470.98811620
entropy T*S EENTRO = -0.09969945
eigenvalues EBANDS = -1750.51277843
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25869514 eV
energy without entropy = -216.15899569 energy(sigma->0) = -216.20884542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1724580E-05 (-0.2242873E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9341998 magnetization
Broyden mixing:
rms(total) = 0.58086E-04 rms(broyden)= 0.48750E-04
rms(prec ) = 0.56219E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
6.8530 3.6164 2.4928 2.2127 1.4402 1.0754 1.0754 0.9275 0.9275 0.7439
0.7439 0.5486 0.4024 0.3454 0.3454 0.3165 0.3165 0.2901 0.1690 0.2571
0.2623 0.2095 0.1884 0.1894 0.1908 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91467.47920991
-Hartree energ DENC = -115006.77824615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.60784680
PAW double counting = 28293.72787529 -27470.98615509
entropy T*S EENTRO = -0.09969938
eigenvalues EBANDS = -1750.51735166
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25869687 eV
energy without entropy = -216.15899748 energy(sigma->0) = -216.20884717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------