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 22:31:30
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 2.84
12 0.175 0.348 0.751- 30 2.76 16 2.76 22 2.76 10 2.76 32 2.76 18 2.77 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- 18 2.75 28 2.76 26 2.76 12 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 18 2.83 38 2.84
16 2.84
18 0.174 0.598 0.751- 38 2.74 16 2.75 20 2.76 12 2.77 40 2.77 22 2.77 17 2.83 23 2.84
21 2.85
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- 18 2.76 40 2.76 14 2.76 24 2.76 10 2.76 38 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 2.85
22 0.425 0.598 0.751- 12 2.76 40 2.76 36 2.76 32 2.77 34 2.77 18 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 2.74 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 2.77 23 2.83 25 2.84
35 2.84
LATTYP: Found a hexagonal cell.
ALAT = 11.0476000000
C/A-ratio = 2.1276114269
Lattice vectors:
A1 = ( 11.0476000000, 0.0000000000, 0.0000000000)
A2 = ( -5.5238000000, 9.5675022500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.5050000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2484.4300
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
position of ions in fractional coordinates (direct lattice)
0.647762760 0.824920960 0.928509920
0.487816530 0.662666390 0.929725510
0.558153890 0.748603150 0.864080770
0.694884590 0.621537750 0.941363430
0.765053980 0.709490480 0.876010370
0.605298610 0.547494890 0.876678800
0.586064870 0.724765770 0.906129550
0.667004990 0.646880380 0.899826620
0.008976210 0.015587260 0.650787440
0.175109510 0.098356850 0.750830060
0.008498700 0.265226500 0.650895010
0.174896170 0.348267910 0.750948410
0.258495600 0.015247690 0.650832350
0.424884100 0.098279840 0.750771500
0.258776030 0.265592430 0.651163850
0.925037570 0.348302320 0.750816730
0.008588110 0.515064030 0.650956650
0.173512130 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 0.75094841
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
0.17351213 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 17.65104238
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
-1.38791286 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 : 1640
total energy-change (2. order) :-0.2163537E+03 (-0.1740338E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9316325 magnetization
Broyden mixing:
rms(total) = 0.25700E+00 rms(broyden)= 0.25700E+00
rms(prec ) = 0.31055E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.71761486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63003112
PAW double counting = 28299.80884118 -27477.10749145
entropy T*S EENTRO = -0.10336146
eigenvalues EBANDS = -1750.90999007
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.35374152 eV
energy without entropy = -216.25038006 energy(sigma->0) = -216.30206079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.9224204E+00 (-0.2238476E+00)
number of electron 334.0000009 magnetization
augmentation part 99.8706663 magnetization
Broyden mixing:
rms(total) = 0.11064E+01 rms(broyden)= 0.11064E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1767
0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.73104295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63469833
PAW double counting = 28301.57751949 -27478.88260298
entropy T*S EENTRO = -0.08656301
eigenvalues EBANDS = -1751.83401487
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.27616196 eV
energy without entropy = -217.18959895 energy(sigma->0) = -217.23288046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.9559356E+00 (-0.2746493E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9458342 magnetization
Broyden mixing:
rms(total) = 0.22868E+00 rms(broyden)= 0.22868E+00
rms(prec ) = 0.25951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1958
0.1958 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.36442657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61674622
PAW double counting = 28303.81803264 -27481.14157622
entropy T*S EENTRO = -0.09091381
eigenvalues EBANDS = -1751.20393264
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.32022637 eV
energy without entropy = -216.22931255 energy(sigma->0) = -216.27476946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5394452E-01 (-0.1389882E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9367036 magnetization
Broyden mixing:
rms(total) = 0.11833E+00 rms(broyden)= 0.11833E+00
rms(prec ) = 0.13362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2443
0.2875 0.2875 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.61639246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.61859527
PAW double counting = 28304.84749032 -27482.19856677
entropy T*S EENTRO = -0.09704614
eigenvalues EBANDS = -1750.86620609
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26628185 eV
energy without entropy = -216.16923570 energy(sigma->0) = -216.21775877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5004802E-02 (-0.9860521E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9358733 magnetization
Broyden mixing:
rms(total) = 0.16332E+00 rms(broyden)= 0.16331E+00
rms(prec ) = 0.19014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2868
0.5365 0.3205 0.1732 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.49902756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62275255
PAW double counting = 28304.69919225 -27482.03692807
entropy T*S EENTRO = -0.09364296
eigenvalues EBANDS = -1751.00947688
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27128665 eV
energy without entropy = -216.17764368 energy(sigma->0) = -216.22446517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9452768E-02 (-0.5936609E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9348483 magnetization
Broyden mixing:
rms(total) = 0.70858E-01 rms(broyden)= 0.70857E-01
rms(prec ) = 0.80545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3067
0.5155 0.5155 0.1974 0.1974 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.64183840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62700403
PAW double counting = 28303.99507855 -27481.31876799
entropy T*S EENTRO = -0.09882827
eigenvalues EBANDS = -1750.87032583
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26183388 eV
energy without entropy = -216.16300561 energy(sigma->0) = -216.21241975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2746748E-02 (-0.7716937E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9342112 magnetization
Broyden mixing:
rms(total) = 0.35366E-01 rms(broyden)= 0.35365E-01
rms(prec ) = 0.38764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5106
1.1390 1.1390 0.2936 0.2005 0.1826 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.65559466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.62889142
PAW double counting = 28303.35864866 -27480.67432538
entropy T*S EENTRO = -0.09935211
eigenvalues EBANDS = -1750.86319908
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25908713 eV
energy without entropy = -216.15973502 energy(sigma->0) = -216.20941108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1428350E-03 (-0.4057486E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9332276 magnetization
Broyden mixing:
rms(total) = 0.29740E-01 rms(broyden)= 0.29740E-01
rms(prec ) = 0.32833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
1.7334 0.9415 0.3065 0.3065 0.1936 0.1845 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.74506377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63305179
PAW double counting = 28301.25679980 -27478.55606235
entropy T*S EENTRO = -0.09974918
eigenvalues EBANDS = -1750.79405028
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25922997 eV
energy without entropy = -216.15948079 energy(sigma->0) = -216.20935538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.7498633E-03 (-0.1910365E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9330348 magnetization
Broyden mixing:
rms(total) = 0.10635E-01 rms(broyden)= 0.10635E-01
rms(prec ) = 0.11601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
1.9440 0.9257 0.8303 0.1089 0.3128 0.1858 0.1925 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.76497210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63422103
PAW double counting = 28300.42697224 -27477.72111967
entropy T*S EENTRO = -0.09964144
eigenvalues EBANDS = -1750.77978419
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848010 eV
energy without entropy = -216.15883867 energy(sigma->0) = -216.20865938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1537885E-04 (-0.5933483E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9332674 magnetization
Broyden mixing:
rms(total) = 0.95441E-02 rms(broyden)= 0.95441E-02
rms(prec ) = 0.10581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6218
2.1786 1.0175 1.0175 0.3202 0.3202 0.1089 0.1865 0.1913 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.76366681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63382202
PAW double counting = 28299.76531125 -27477.05847698
entropy T*S EENTRO = -0.09969989
eigenvalues EBANDS = -1750.78162910
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25849548 eV
energy without entropy = -216.15879559 energy(sigma->0) = -216.20864554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.3718686E-04 (-0.2564360E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333881 magnetization
Broyden mixing:
rms(total) = 0.62241E-02 rms(broyden)= 0.62239E-02
rms(prec ) = 0.70409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.3052 1.1215 1.0159 0.4557 0.3556 0.1089 0.1864 0.1914 0.2585 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.76969746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63369684
PAW double counting = 28299.34435601 -27476.63676921
entropy T*S EENTRO = -0.09966599
eigenvalues EBANDS = -1750.77622252
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845830 eV
energy without entropy = -216.15879231 energy(sigma->0) = -216.20862530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.5390611E-05 (-0.1234891E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9333546 magnetization
Broyden mixing:
rms(total) = 0.48898E-02 rms(broyden)= 0.48897E-02
rms(prec ) = 0.55565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6383
2.4405 1.1373 1.1373 0.7186 0.1089 0.3471 0.2792 0.2792 0.1879 0.1879
0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.78023509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63367286
PAW double counting = 28299.18553751 -27476.47760597
entropy T*S EENTRO = -0.09966750
eigenvalues EBANDS = -1750.76599873
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845290 eV
energy without entropy = -216.15878540 energy(sigma->0) = -216.20861915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1102150E-04 (-0.5259042E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9332944 magnetization
Broyden mixing:
rms(total) = 0.19305E-02 rms(broyden)= 0.19303E-02
rms(prec ) = 0.21264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
2.4670 1.1772 1.1772 0.7445 0.3610 0.3610 0.3053 0.1089 0.2520 0.1856
0.1911 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.79148701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63370674
PAW double counting = 28299.06191735 -27476.35374240
entropy T*S EENTRO = -0.09966064
eigenvalues EBANDS = -1750.75501994
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25844188 eV
energy without entropy = -216.15878124 energy(sigma->0) = -216.20861156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1115925E-05 (-0.8615609E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332709 magnetization
Broyden mixing:
rms(total) = 0.91186E-03 rms(broyden)= 0.91132E-03
rms(prec ) = 0.10117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6407
2.4640 1.3473 1.0837 0.7521 0.7521 0.3954 0.1089 0.3136 0.2810 0.2639
0.1926 0.1874 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.79354861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63369362
PAW double counting = 28299.01281761 -27476.30468077
entropy T*S EENTRO = -0.09965728
eigenvalues EBANDS = -1750.75291160
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25844300 eV
energy without entropy = -216.15878572 energy(sigma->0) = -216.20861436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.5716702E-05 (-0.2210541E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9332808 magnetization
Broyden mixing:
rms(total) = 0.69309E-03 rms(broyden)= 0.69239E-03
rms(prec ) = 0.76967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6465
2.4597 1.5565 1.0108 1.0108 0.7757 0.3953 0.1089 0.3173 0.3173 0.2771
0.2533 0.1861 0.1907 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.79250825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63363168
PAW double counting = 28298.93960305 -27476.23166529
entropy T*S EENTRO = -0.09965087
eigenvalues EBANDS = -1750.75370305
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25844872 eV
energy without entropy = -216.15879785 energy(sigma->0) = -216.20862328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.4640267E-05 (-0.8819181E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332886 magnetization
Broyden mixing:
rms(total) = 0.37754E-03 rms(broyden)= 0.37625E-03
rms(prec ) = 0.43401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
2.4555 1.8869 1.0828 1.0828 0.7759 0.7759 0.3964 0.1089 0.3270 0.2942
0.2580 0.2580 0.1865 0.1916 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.79139471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63358689
PAW double counting = 28298.87967417 -27476.17187005
entropy T*S EENTRO = -0.09965112
eigenvalues EBANDS = -1750.75464257
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25845336 eV
energy without entropy = -216.15880224 energy(sigma->0) = -216.20862780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.6876980E-05 (-0.6675410E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332950 magnetization
Broyden mixing:
rms(total) = 0.38526E-03 rms(broyden)= 0.38399E-03
rms(prec ) = 0.44713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
2.4116 2.4116 1.1778 1.0843 0.8401 0.8401 0.1089 0.3858 0.1864 0.1910
0.1899 0.3131 0.3077 0.2706 0.2706 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.78977699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63353705
PAW double counting = 28298.81073227 -27476.10305026
entropy T*S EENTRO = -0.09964955
eigenvalues EBANDS = -1750.75609679
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846023 eV
energy without entropy = -216.15881069 energy(sigma->0) = -216.20863546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.4863210E-05 (-0.4541500E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332965 magnetization
Broyden mixing:
rms(total) = 0.22317E-03 rms(broyden)= 0.22098E-03
rms(prec ) = 0.26156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.5951 2.4511 1.2756 0.9670 0.9670 0.7887 0.4274 0.4274 0.1089 0.3330
0.2945 0.2676 0.2534 0.1865 0.1890 0.1918 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.78856484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63349653
PAW double counting = 28298.76471029 -27476.05710592
entropy T*S EENTRO = -0.09965163
eigenvalues EBANDS = -1750.75719356
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846510 eV
energy without entropy = -216.15881347 energy(sigma->0) = -216.20863928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2782403E-05 (-0.1892058E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332965 magnetization
Broyden mixing:
rms(total) = 0.13882E-03 rms(broyden)= 0.13527E-03
rms(prec ) = 0.16427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7289
2.8909 2.4467 1.3605 1.0352 1.0352 0.8132 0.8132 0.4053 0.1089 0.3291
0.3038 0.3038 0.2584 0.2584 0.1864 0.1916 0.1895 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.78780601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63347476
PAW double counting = 28298.75030048 -27476.04271975
entropy T*S EENTRO = -0.09965098
eigenvalues EBANDS = -1750.75791041
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25846788 eV
energy without entropy = -216.15881690 energy(sigma->0) = -216.20864239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.3878256E-05 (-0.2018097E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332948 magnetization
Broyden mixing:
rms(total) = 0.90383E-04 rms(broyden)= 0.84826E-04
rms(prec ) = 0.10667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7435
3.0369 2.4489 1.4061 1.1165 1.1165 0.8315 0.8315 0.6005 0.4207 0.1089
0.3321 0.3145 0.2888 0.2615 0.2531 0.1864 0.1916 0.1899 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.78653942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63344207
PAW double counting = 28298.74502239 -27476.03745788
entropy T*S EENTRO = -0.09965074
eigenvalues EBANDS = -1750.75913221
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847176 eV
energy without entropy = -216.15882102 energy(sigma->0) = -216.20864639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.2820463E-05 (-0.1252346E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332952 magnetization
Broyden mixing:
rms(total) = 0.10538E-03 rms(broyden)= 0.10066E-03
rms(prec ) = 0.11938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7802
3.4570 2.4588 1.8091 1.3122 1.0253 0.9018 0.9018 0.7361 0.4143 0.1089
0.3280 0.2991 0.2903 0.2903 0.2566 0.2566 0.1864 0.1893 0.1911 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.78505217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63341467
PAW double counting = 28298.75102515 -27476.04346549
entropy T*S EENTRO = -0.09965078
eigenvalues EBANDS = -1750.76059000
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847458 eV
energy without entropy = -216.15882380 energy(sigma->0) = -216.20864919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.2788584E-05 (-0.1524896E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9332962 magnetization
Broyden mixing:
rms(total) = 0.89463E-04 rms(broyden)= 0.83846E-04
rms(prec ) = 0.98087E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7846
3.7708 2.4723 1.9813 1.3426 0.9309 0.9309 0.9347 0.7590 0.1089 0.4172
0.3637 0.3637 0.3223 0.2913 0.2601 0.2553 0.1864 0.1918 0.1897 0.1897
0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.78307277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63338417
PAW double counting = 28298.75902457 -27476.05146774
entropy T*S EENTRO = -0.09965006
eigenvalues EBANDS = -1750.76253957
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847737 eV
energy without entropy = -216.15882731 energy(sigma->0) = -216.20865234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1036351E-05 (-0.4077884E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332968 magnetization
Broyden mixing:
rms(total) = 0.67076E-04 rms(broyden)= 0.59378E-04
rms(prec ) = 0.69097E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8217
4.3211 2.4953 2.1910 1.3706 1.0416 1.0416 0.8354 0.8354 0.7192 0.4132
0.1089 0.3341 0.3165 0.2950 0.2950 0.2586 0.2558 0.1937 0.1905 0.1905
0.1867 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.78205985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63337224
PAW double counting = 28298.76254386 -27476.05498395
entropy T*S EENTRO = -0.09965018
eigenvalues EBANDS = -1750.76354454
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847840 eV
energy without entropy = -216.15882822 energy(sigma->0) = -216.20865331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1249791E-05 (-0.5654239E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332982 magnetization
Broyden mixing:
rms(total) = 0.48582E-04 rms(broyden)= 0.37239E-04
rms(prec ) = 0.43040E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8452
4.6441 2.5364 2.2927 1.4318 1.1266 1.1266 0.8398 0.8398 0.6865 0.6865
0.4111 0.1089 0.3383 0.3251 0.2967 0.2850 0.2607 0.2542 0.1864 0.1917
0.1917 0.1894 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.78044739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63335969
PAW double counting = 28298.76759251 -27476.06001982
entropy T*S EENTRO = -0.09965020
eigenvalues EBANDS = -1750.76515847
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25847965 eV
energy without entropy = -216.15882945 energy(sigma->0) = -216.20865455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.7410090E-06 (-0.2256144E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332985 magnetization
Broyden mixing:
rms(total) = 0.41098E-04 rms(broyden)= 0.26750E-04
rms(prec ) = 0.30933E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8758
5.0814 2.6541 2.3903 1.6624 1.1977 1.1977 0.8880 0.8880 0.7517 0.7517
0.1089 0.4112 0.3410 0.3144 0.3144 0.3107 0.2922 0.2595 0.2549 0.1864
0.1893 0.1906 0.1909 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.77922144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63335415
PAW double counting = 28298.77068764 -27476.06309964
entropy T*S EENTRO = -0.09965027
eigenvalues EBANDS = -1750.76639486
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848039 eV
energy without entropy = -216.15883012 energy(sigma->0) = -216.20865526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5688453E-06 (-0.2245027E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9332986 magnetization
Broyden mixing:
rms(total) = 0.35735E-04 rms(broyden)= 0.17421E-04
rms(prec ) = 0.20807E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8858
5.3650 2.8484 2.4419 1.7602 1.1987 1.1987 0.9001 0.9001 0.7527 0.7527
0.5130 0.4132 0.1089 0.3375 0.3279 0.3044 0.2906 0.2541 0.2614 0.2657
0.1864 0.1893 0.1897 0.1925 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.77801460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63334996
PAW double counting = 28298.77294662 -27476.06534229
entropy T*S EENTRO = -0.09965051
eigenvalues EBANDS = -1750.76761417
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848096 eV
energy without entropy = -216.15883046 energy(sigma->0) = -216.20865571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2725501E-06 (-0.9564832E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332987 magnetization
Broyden mixing:
rms(total) = 0.33798E-04 rms(broyden)= 0.12993E-04
rms(prec ) = 0.15701E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
5.5640 3.0160 2.4557 1.8157 1.2344 1.1632 0.9138 0.9138 0.7735 0.7735
0.6921 0.4123 0.1089 0.3473 0.3269 0.3175 0.2959 0.2900 0.2603 0.2543
0.2318 0.1864 0.1923 0.1892 0.1899 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.77727026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63334759
PAW double counting = 28298.77414415 -27476.06653078
entropy T*S EENTRO = -0.09965053
eigenvalues EBANDS = -1750.76836543
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848123 eV
energy without entropy = -216.15883071 energy(sigma->0) = -216.20865597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1675689E-06 (-0.6237239E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9332988 magnetization
Broyden mixing:
rms(total) = 0.32793E-04 rms(broyden)= 0.10097E-04
rms(prec ) = 0.12109E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8924
5.7372 3.1485 2.4657 1.8714 1.3034 1.0392 0.9297 0.9297 0.8644 0.8644
0.7462 0.4665 0.4131 0.1089 0.3319 0.3319 0.3115 0.2900 0.2787 0.2599
0.2547 0.1864 0.1894 0.1902 0.1913 0.1927 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91482.73802061
-Hartree energ DENC = -115021.77671651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63334565
PAW double counting = 28298.77454543 -27476.06692693
entropy T*S EENTRO = -0.09965050
eigenvalues EBANDS = -1750.76892256
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25848140 eV
energy without entropy = -216.15883090 energy(sigma->0) = -216.20865615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------