vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.14 22:48:43
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 18 2.76 32 2.76 15 2.84 21 2.84
11 2.84
13 0.258 0.015 0.651- 9 2.76 19 2.76 23 2.76 25 2.76 15 2.76 27 2.77 14 2.84 10 2.84
20 2.84
14 0.425 0.098 0.751- 40 2.76 20 2.76 32 2.76 10 2.76 28 2.76 26 2.76 25 2.84 13 2.84
27 2.84
15 0.259 0.266 0.651- 33 2.76 21 2.76 9 2.76 27 2.76 11 2.76 13 2.76 32 2.83 12 2.84
10 2.84
16 0.925 0.348 0.751- 28 2.76 26 2.76 12 2.76 18 2.76 38 2.76 30 2.76 31 2.84 11 2.84
17 2.84
17 0.009 0.515 0.651- 11 2.76 21 2.76 31 2.76 23 2.76 19 2.76 37 2.76 38 2.84 16 2.84
18 2.84
18 0.175 0.598 0.751- 38 2.76 22 2.76 16 2.76 12 2.76 20 2.76 40 2.76 23 2.84 17 2.84
21 2.84
19 0.008 0.765 0.651- 23 2.76 37 2.76 39 2.76 17 2.76 13 2.76 9 2.76 24 2.83 38 2.84
20 2.84
20 0.175 0.849 0.751- 40 2.76 14 2.76 24 2.76 10 2.76 38 2.76 18 2.76 23 2.83 19 2.84
13 2.84
21 0.258 0.515 0.651- 15 2.76 17 2.76 11 2.76 23 2.76 33 2.76 35 2.76 22 2.82 12 2.84
18 2.84
22 0.425 0.598 0.750- 18 2.76 12 2.76 40 2.76 36 2.76 32 2.77 34 2.77 21 2.82 33 2.82
35 2.82
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 22 2.82 34 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 22 2.82 36 2.83
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 0.750948410
0.258495600 0.015247690 0.650832350
0.424884100 0.098279840 0.750771500
0.258776030 0.265592430 0.651163850
0.925037570 0.348302320 0.750816730
0.008588110 0.515064030 0.650956650
0.174870130 0.598284780 0.751000380
0.008477960 0.765061560 0.650900720
0.175108150 0.848506380 0.750849730
0.258424410 0.515119600 0.651068240
0.424674810 0.598318300 0.749955230
0.258466700 0.765097280 0.651226500
0.925308920 0.848537990 0.750549400
0.508667170 0.015237720 0.650977760
0.675036940 0.098580550 0.750832000
0.508817190 0.265757900 0.651073990
0.675076060 0.348045600 0.750899410
0.758548190 0.015246630 0.650933630
0.925193700 0.098441200 0.750690180
0.758610210 0.265242890 0.650881710
0.424884350 0.348076370 0.750998130
0.508428890 0.515214800 0.651038330
0.675133560 0.598061010 0.750491550
0.508489110 0.765369790 0.650897130
0.674897160 0.848587080 0.750472310
0.758475030 0.515028940 0.651015120
0.925365890 0.598395480 0.750762920
0.758520120 0.765224810 0.650853920
0.424893090 0.848545090 0.750856390
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045258699 0.026130122 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052260244 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042544140 0.000000000 0.000000000 1.000000000
Length of vectors
0.052260244 0.052260244 0.042544140
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045259 0.026130 0.000000 1.000000
0.000000 0.052260 0.000000 1.000000
0.045259 0.078390 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 200
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 573440
max r-space proj IRMAX = 2971 max aug-charges IRDMAX= 112025
dimension x,y,z NGX = 64 NGY = 64 NGZ = 140
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 280
support grid NGXF= 256 NGYF= 256 NGZF= 560
ions per type = 6 2 32
NGX,Y,Z is equivalent to a cutoff of 9.63, 9.63, 9.90 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.26, 19.26, 19.80 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 20.54 20.54 43.70*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 100; NELMIN= 5; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.279E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 1.00 12.01195.08
Ionic Valenz
ZVAL = 1.00 4.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 0.32 0.77 1.30
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 334.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 62.11 419.14
Fermi-wavevector in a.u.,A,eV,Ry = 0.838651 1.584821 9.569466 0.703336
Thomas-Fermi vector in A = 1.952741
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 33
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
old parameters found on file WAVECAR:
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04525870 0.02613012 0.00000000 0.250
0.00000000 0.05226024 0.00000000 0.250
0.04525870 0.07839037 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.64776276 0.82492096 0.92850992
0.48781653 0.66266639 0.92972551
0.55815389 0.74860315 0.86408077
0.69488459 0.62153775 0.94136343
0.76505398 0.70949048 0.87601037
0.60529861 0.54749489 0.87667880
0.58606487 0.72476577 0.90612955
0.66700499 0.64688038 0.89982662
0.00897621 0.01558726 0.65078744
0.17510951 0.09835685 0.75083006
0.00849870 0.26522650 0.65089501
0.17489617 0.34826791 0.75094841
0.25849560 0.01524769 0.65083235
0.42488410 0.09827984 0.75077150
0.25877603 0.26559243 0.65116385
0.92503757 0.34830232 0.75081673
0.00858811 0.51506403 0.65095665
0.17487013 0.59828478 0.75100038
0.00847796 0.76506156 0.65090072
0.17510815 0.84850638 0.75084973
0.25842441 0.51511960 0.65106824
0.42467481 0.59831830 0.74995523
0.25846670 0.76509728 0.65122650
0.92530892 0.84853799 0.75054940
0.50866717 0.01523772 0.65097776
0.67503694 0.09858055 0.75083200
0.50881719 0.26575790 0.65107399
0.67507606 0.34804560 0.75089941
0.75854819 0.01524663 0.65093363
0.92519370 0.09844120 0.75069018
0.75861021 0.26524289 0.65088171
0.42488435 0.34807637 0.75099813
0.50842889 0.51521480 0.65103833
0.67513356 0.59806101 0.75049155
0.50848911 0.76536979 0.65089713
0.67489716 0.84858708 0.75047231
0.75847503 0.51502894 0.65101512
0.92536589 0.59839548 0.75076292
0.75852012 0.76522481 0.65085392
0.42489309 0.84854509 0.75085639
position of ions in cartesian coordinates (Angst):
2.59952547 7.89243314 21.82462567
1.72876529 6.34006218 21.85319811
2.03112684 7.16226232 20.31021850
4.24355677 5.94656382 22.12674742
4.53292684 6.78805176 20.59062375
3.66284465 5.23815859 20.60633519
2.47114910 6.93419814 21.29857507
3.79556648 6.18902949 21.15042470
0.01306467 0.14913115 15.29675878
1.39123625 0.94102938 17.64826056
-1.37116790 2.53755514 15.29928721
0.00842065 3.33205401 17.65104238
2.77153080 0.14588231 15.29781439
4.15107140 0.94029259 17.64688411
1.39177460 2.54105617 15.30560629
8.29549270 3.33238323 17.64794724
-2.75023268 4.92787627 15.30073606
-1.37291022 5.72409098 17.65226393
-4.13238593 7.31972820 15.29942142
-2.75245474 8.11808670 17.64872290
0.00955187 4.92840793 15.30335898
1.38664681 5.72441168 17.62769768
-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 1903385. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16898. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 87
(NGX =128 NGY =128 NGZ =280)
gives a total of 146247 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2845
Maximum index for augmentation-charges 108530 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.131
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2163442E+03 (-0.1749536E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9653872 magnetization
Broyden mixing:
rms(total) = 0.28347E+00 rms(broyden)= 0.28347E+00
rms(prec ) = 0.34211E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115026.80141348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63096825
PAW double counting = 28303.06967736 -27480.38217641
entropy T*S EENTRO = -0.08618131
eigenvalues EBANDS = -1760.39670074
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.34418508 eV
energy without entropy = -216.25800376 energy(sigma->0) = -216.30109442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1476367E+01 (-0.3170273E+00)
number of electron 334.0000009 magnetization
augmentation part 99.9065678 magnetization
Broyden mixing:
rms(total) = 0.12392E+01 rms(broyden)= 0.12392E+01
rms(prec ) = 0.14791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1780
0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115030.77730195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65161052
PAW double counting = 28311.78193812 -27489.06637893
entropy T*S EENTRO = -0.07646124
eigenvalues EBANDS = -1757.95560020
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.82055241 eV
energy without entropy = -217.74409117 energy(sigma->0) = -217.78232179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1541339E+01 (-0.8851229E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9481818 magnetization
Broyden mixing:
rms(total) = 0.16395E+00 rms(broyden)= 0.16394E+00
rms(prec ) = 0.18266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2975
0.3738 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115032.27090584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.63719841
PAW double counting = 28314.12703674 -27491.43894050
entropy T*S EENTRO = -0.09174213
eigenvalues EBANDS = -1754.86350129
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27921334 eV
energy without entropy = -216.18747121 energy(sigma->0) = -216.23334227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.7703624E-02 (-0.1118946E-01)
number of electron 334.0000009 magnetization
augmentation part 99.9320411 magnetization
Broyden mixing:
rms(total) = 0.13395E+00 rms(broyden)= 0.13395E+00
rms(prec ) = 0.15371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3242
0.5237 0.2611 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115032.73905944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.64281106
PAW double counting = 28314.80844680 -27492.11663370
entropy T*S EENTRO = -0.09987226
eigenvalues EBANDS = -1754.38884343
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.27150971 eV
energy without entropy = -216.17163745 energy(sigma->0) = -216.22157358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.9986405E-02 (-0.3334121E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9320116 magnetization
Broyden mixing:
rms(total) = 0.73651E-01 rms(broyden)= 0.73650E-01
rms(prec ) = 0.84495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4702
0.7544 0.7544 0.1860 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115032.94533261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.64586224
PAW double counting = 28314.42509107 -27491.72677280
entropy T*S EENTRO = -0.09819194
eigenvalues EBANDS = -1754.18382053
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26152331 eV
energy without entropy = -216.16333137 energy(sigma->0) = -216.21242734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1977493E-03 (-0.2284755E-02)
number of electron 334.0000009 magnetization
augmentation part 99.9330586 magnetization
Broyden mixing:
rms(total) = 0.60368E-01 rms(broyden)= 0.60368E-01
rms(prec ) = 0.66751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5174
0.9776 0.9776 0.2687 0.1816 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115033.38099335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.64496151
PAW double counting = 28312.00072431 -27489.30934553
entropy T*S EENTRO = -0.09894012
eigenvalues EBANDS = -1753.73937364
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.26132556 eV
energy without entropy = -216.16238544 energy(sigma->0) = -216.21185550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2229031E-02 (-0.5261643E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9339564 magnetization
Broyden mixing:
rms(total) = 0.23563E-01 rms(broyden)= 0.23563E-01
rms(prec ) = 0.26178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5935
1.5064 0.7252 0.7252 0.1821 0.1821 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115033.68374064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.64383910
PAW double counting = 28310.16450253 -27487.48017470
entropy T*S EENTRO = -0.09961510
eigenvalues EBANDS = -1753.42554897
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25909653 eV
energy without entropy = -216.15948143 energy(sigma->0) = -216.20928898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4829906E-03 (-0.3276189E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9336748 magnetization
Broyden mixing:
rms(total) = 0.32178E-01 rms(broyden)= 0.32178E-01
rms(prec ) = 0.36943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
2.0643 0.8530 0.8530 0.2585 0.1828 0.1828 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115034.08641196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.64609493
PAW double counting = 28308.40180918 -27485.71976307
entropy T*S EENTRO = -0.09957930
eigenvalues EBANDS = -1753.02337056
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25957952 eV
energy without entropy = -216.16000021 energy(sigma->0) = -216.20978987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6822141E-03 (-0.1871864E-03)
number of electron 334.0000009 magnetization
augmentation part 99.9332226 magnetization
Broyden mixing:
rms(total) = 0.13962E-01 rms(broyden)= 0.13962E-01
rms(prec ) = 0.15763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
2.2072 0.8737 0.8737 0.4475 0.2710 0.1804 0.1804 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115034.52317769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.64914041
PAW double counting = 28306.57468199 -27483.89426284
entropy T*S EENTRO = -0.09959777
eigenvalues EBANDS = -1752.58732266
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25889730 eV
energy without entropy = -216.15929953 energy(sigma->0) = -216.20909842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.8629382E-04 (-0.4889025E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9330442 magnetization
Broyden mixing:
rms(total) = 0.10167E-01 rms(broyden)= 0.10167E-01
rms(prec ) = 0.11647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
2.3281 1.2518 0.7819 0.7819 0.2901 0.2578 0.1819 0.1819 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115034.72127997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65049018
PAW double counting = 28305.80312665 -27483.12345338
entropy T*S EENTRO = -0.09962322
eigenvalues EBANDS = -1752.38971252
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25881101 eV
energy without entropy = -216.15918778 energy(sigma->0) = -216.20899940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3435003E-04 (-0.2649125E-04)
number of electron 334.0000009 magnetization
augmentation part 99.9328550 magnetization
Broyden mixing:
rms(total) = 0.46689E-02 rms(broyden)= 0.46688E-02
rms(prec ) = 0.52802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
2.3474 1.3721 0.7969 0.7969 0.3573 0.3059 0.2475 0.1815 0.1815 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115034.96340086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65225246
PAW double counting = 28304.95399604 -27482.27492082
entropy T*S EENTRO = -0.09960932
eigenvalues EBANDS = -1752.14873540
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25877666 eV
energy without entropy = -216.15916734 energy(sigma->0) = -216.20897200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.4849062E-06 (-0.3738522E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9327344 magnetization
Broyden mixing:
rms(total) = 0.39280E-02 rms(broyden)= 0.39278E-02
rms(prec ) = 0.45050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
2.3523 1.4798 0.7694 0.7694 0.6134 0.3148 0.1818 0.1818 0.1902 0.2485
0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.06758096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65283828
PAW double counting = 28304.71078187 -27482.03223585
entropy T*S EENTRO = -0.09960078
eigenvalues EBANDS = -1752.04461999
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25877617 eV
energy without entropy = -216.15917540 energy(sigma->0) = -216.20897579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4935006E-05 (-0.1440795E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9326423 magnetization
Broyden mixing:
rms(total) = 0.29765E-02 rms(broyden)= 0.29763E-02
rms(prec ) = 0.34442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
2.3508 1.7628 1.0151 0.7521 0.7521 0.3496 0.2941 0.2537 0.1815 0.1815
0.1919 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.16561531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65333886
PAW double counting = 28304.52901374 -27481.85107323
entropy T*S EENTRO = -0.09959735
eigenvalues EBANDS = -1751.94648907
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25878111 eV
energy without entropy = -216.15918375 energy(sigma->0) = -216.20898243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8761363E-05 (-0.1004984E-05)
number of electron 334.0000009 magnetization
augmentation part 99.9325302 magnetization
Broyden mixing:
rms(total) = 0.12330E-02 rms(broyden)= 0.12326E-02
rms(prec ) = 0.14592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6868
2.3412 1.8935 1.0327 0.7859 0.7859 0.4432 0.3684 0.2752 0.2573 0.1817
0.1817 0.1934 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.31396095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65401492
PAW double counting = 28304.26707668 -27481.59011022
entropy T*S EENTRO = -0.09959933
eigenvalues EBANDS = -1751.79785223
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25878987 eV
energy without entropy = -216.15919054 energy(sigma->0) = -216.20899020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.9090189E-05 (-0.3881687E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9325200 magnetization
Broyden mixing:
rms(total) = 0.88899E-03 rms(broyden)= 0.88845E-03
rms(prec ) = 0.10423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7319
2.2864 2.2864 1.1371 1.1371 0.7299 0.7299 0.3762 0.2965 0.2760 0.2477
0.1817 0.1817 0.1907 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.40820563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65437303
PAW double counting = 28304.10468028 -27481.42838789
entropy T*S EENTRO = -0.09959399
eigenvalues EBANDS = -1751.70330602
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25879896 eV
energy without entropy = -216.15920497 energy(sigma->0) = -216.20900197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1821999E-04 (-0.3280673E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9325320 magnetization
Broyden mixing:
rms(total) = 0.13365E-02 rms(broyden)= 0.13361E-02
rms(prec ) = 0.15408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7503
2.5125 2.5125 1.2245 1.2245 0.7183 0.7183 0.3978 0.3978 0.2896 0.2582
0.2582 0.1816 0.1816 0.1916 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.57247786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65496597
PAW double counting = 28303.82968550 -27481.15443956
entropy T*S EENTRO = -0.09960201
eigenvalues EBANDS = -1751.53859049
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25881718 eV
energy without entropy = -216.15921517 energy(sigma->0) = -216.20901618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1094978E-04 (-0.1716826E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9325306 magnetization
Broyden mixing:
rms(total) = 0.11290E-02 rms(broyden)= 0.11285E-02
rms(prec ) = 0.13003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7876
3.0102 2.4886 1.2798 1.2798 0.7640 0.7640 0.7849 0.3914 0.3098 0.2838
0.2549 0.2483 0.1816 0.1816 0.1912 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.67306190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65535708
PAW double counting = 28303.68654516 -27481.01173399
entropy T*S EENTRO = -0.09960326
eigenvalues EBANDS = -1751.43797249
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25882813 eV
energy without entropy = -216.15922487 energy(sigma->0) = -216.20902650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1225742E-04 (-0.2305009E-06)
number of electron 334.0000009 magnetization
augmentation part 99.9325015 magnetization
Broyden mixing:
rms(total) = 0.47992E-03 rms(broyden)= 0.47892E-03
rms(prec ) = 0.56426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7760
3.2644 2.4502 1.3895 1.1936 0.8935 0.7729 0.7729 0.3828 0.3219 0.2892
0.2581 0.2581 0.1816 0.1816 0.1880 0.1919 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.77567216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65580415
PAW double counting = 28303.59219794 -27480.91753381
entropy T*S EENTRO = -0.09960628
eigenvalues EBANDS = -1751.33567148
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25884039 eV
energy without entropy = -216.15923410 energy(sigma->0) = -216.20903725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.4854101E-05 (-0.6346622E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9324866 magnetization
Broyden mixing:
rms(total) = 0.26912E-03 rms(broyden)= 0.26732E-03
rms(prec ) = 0.32152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7917
3.4454 2.4455 1.2981 1.0687 1.0687 0.9361 0.7666 0.7666 0.4022 0.3288
0.2860 0.2587 0.2503 0.1816 0.1816 0.1915 0.1883 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.81452258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65597436
PAW double counting = 28303.57308068 -27480.89842664
entropy T*S EENTRO = -0.09960873
eigenvalues EBANDS = -1751.29698358
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25884524 eV
energy without entropy = -216.15923651 energy(sigma->0) = -216.20904087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.7642095E-05 (-0.2319536E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9324488 magnetization
Broyden mixing:
rms(total) = 0.20182E-03 rms(broyden)= 0.19943E-03
rms(prec ) = 0.24132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8180
3.7378 2.4353 1.4080 1.3023 1.3023 0.9100 0.7744 0.7744 0.4236 0.4236
0.3196 0.2895 0.2582 0.2510 0.1816 0.1816 0.1916 0.1880 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.86463198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65621827
PAW double counting = 28303.59674165 -27480.92204791
entropy T*S EENTRO = -0.09960852
eigenvalues EBANDS = -1751.24716565
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25885288 eV
energy without entropy = -216.15924437 energy(sigma->0) = -216.20904862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7406652E-05 (-0.1945900E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9324186 magnetization
Broyden mixing:
rms(total) = 0.17995E-03 rms(broyden)= 0.17726E-03
rms(prec ) = 0.20926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8750
4.2967 2.4758 2.0391 1.2931 1.1312 1.1312 0.8242 0.7718 0.7718 0.4063
0.3157 0.3157 0.2859 0.2573 0.2519 0.1816 0.1816 0.1879 0.1914 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.91201610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65641968
PAW double counting = 28303.61657577 -27480.94185857
entropy T*S EENTRO = -0.09960905
eigenvalues EBANDS = -1751.20001329
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25886029 eV
energy without entropy = -216.15925124 energy(sigma->0) = -216.20905577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.8574800E-05 (-0.2511371E-07)
number of electron 334.0000009 magnetization
augmentation part 99.9323975 magnetization
Broyden mixing:
rms(total) = 0.15947E-03 rms(broyden)= 0.15644E-03
rms(prec ) = 0.18389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8682
4.5250 2.5040 2.1911 1.3020 1.1363 1.1363 0.7696 0.7696 0.8121 0.4052
0.3382 0.3382 0.2858 0.2790 0.2595 0.2492 0.1816 0.1816 0.1915 0.1888
0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.96415969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65660284
PAW double counting = 28303.63865541 -27480.96393730
entropy T*S EENTRO = -0.09960962
eigenvalues EBANDS = -1751.14806176
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25886886 eV
energy without entropy = -216.15925925 energy(sigma->0) = -216.20906406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2285651E-05 (-0.5852838E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9323938 magnetization
Broyden mixing:
rms(total) = 0.13915E-03 rms(broyden)= 0.13565E-03
rms(prec ) = 0.16016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
5.0459 2.5418 2.3217 1.2895 1.1827 1.1827 0.7874 0.7874 0.8240 0.8240
0.4059 0.3306 0.3079 0.2867 0.2581 0.2509 0.1816 0.1816 0.1914 0.1877
0.1892 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.97716456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65664190
PAW double counting = 28303.64096323 -27480.96625121
entropy T*S EENTRO = -0.09960940
eigenvalues EBANDS = -1751.13509238
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25887115 eV
energy without entropy = -216.15926175 energy(sigma->0) = -216.20906645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3766439E-05 (-0.8159973E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9323969 magnetization
Broyden mixing:
rms(total) = 0.86490E-04 rms(broyden)= 0.80755E-04
rms(prec ) = 0.95876E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8962
5.2818 2.5713 2.3605 1.2952 1.2281 1.2281 0.8964 0.8964 0.7812 0.7812
0.4054 0.3234 0.3234 0.3191 0.2877 0.2576 0.2511 0.1816 0.1816 0.1880
0.1905 0.1918 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115035.99730318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65669743
PAW double counting = 28303.63758523 -27480.96290249
entropy T*S EENTRO = -0.09961000
eigenvalues EBANDS = -1751.11498318
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25887492 eV
energy without entropy = -216.15926492 energy(sigma->0) = -216.20906992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1854129E-05 (-0.2593961E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9323974 magnetization
Broyden mixing:
rms(total) = 0.58612E-04 rms(broyden)= 0.49763E-04
rms(prec ) = 0.61762E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
5.7902 2.9091 2.4268 1.5717 1.3220 1.1334 1.1334 0.9162 0.7726 0.7726
0.7637 0.4063 0.3347 0.3123 0.2872 0.2520 0.2608 0.2561 0.1816 0.1816
0.1878 0.1892 0.1915 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115036.00589511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65672054
PAW double counting = 28303.63579840 -27480.96112410
entropy T*S EENTRO = -0.09961032
eigenvalues EBANDS = -1751.10640745
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25887677 eV
energy without entropy = -216.15926646 energy(sigma->0) = -216.20907161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3523375E-05 (-0.8360329E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9323988 magnetization
Broyden mixing:
rms(total) = 0.51619E-04 rms(broyden)= 0.41297E-04
rms(prec ) = 0.49247E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
5.9702 3.0784 2.4377 1.7494 1.2952 1.1403 1.1403 0.7778 0.7778 0.7856
0.7856 0.6039 0.4056 0.3365 0.3174 0.2872 0.2509 0.2584 0.2633 0.1816
0.1816 0.1877 0.1891 0.1916 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115036.02197188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65676729
PAW double counting = 28303.63450915 -27480.95983591
entropy T*S EENTRO = -0.09961048
eigenvalues EBANDS = -1751.09037972
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25888029 eV
energy without entropy = -216.15926981 energy(sigma->0) = -216.20907505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9510732E-06 (-0.1346983E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9323952 magnetization
Broyden mixing:
rms(total) = 0.47382E-04 rms(broyden)= 0.35861E-04
rms(prec ) = 0.42478E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
6.2344 3.3872 2.4505 1.9363 1.3184 1.1448 1.1448 0.9989 0.9989 0.7714
0.7714 0.7659 0.4063 0.3358 0.3121 0.3121 0.2870 0.2698 0.2574 0.2512
0.1816 0.1816 0.1878 0.1892 0.1916 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115036.02668774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65678913
PAW double counting = 28303.63333448 -27480.95865810
entropy T*S EENTRO = -0.09961050
eigenvalues EBANDS = -1751.08568977
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25888125 eV
energy without entropy = -216.15927074 energy(sigma->0) = -216.20907599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.9196410E-06 (-0.2161988E-08)
number of electron 334.0000009 magnetization
augmentation part 99.9323913 magnetization
Broyden mixing:
rms(total) = 0.38307E-04 rms(broyden)= 0.22548E-04
rms(prec ) = 0.26545E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9954
6.4420 3.6903 2.4547 2.1469 1.3123 1.1714 1.1714 1.1189 1.0090 0.7710
0.7710 0.7496 0.5429 0.4051 0.3362 0.3208 0.2871 0.2871 0.2511 0.2575
0.2575 0.1816 0.1816 0.1878 0.1892 0.1916 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115036.03204947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65681791
PAW double counting = 28303.63054086 -27480.95586209
entropy T*S EENTRO = -0.09961043
eigenvalues EBANDS = -1751.08036020
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25888217 eV
energy without entropy = -216.15927174 energy(sigma->0) = -216.20907695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.3787027E-06 (-0.9586811E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9323898 magnetization
Broyden mixing:
rms(total) = 0.36267E-04 rms(broyden)= 0.18875E-04
rms(prec ) = 0.22355E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0087
6.7008 4.0227 2.4836 2.3291 1.3675 1.2595 1.1783 1.1783 0.8929 0.7723
0.7723 0.7555 0.7555 0.4055 0.3370 0.3221 0.3030 0.2876 0.2652 0.2580
0.2511 0.1816 0.1816 0.1878 0.1892 0.1916 0.1912 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115036.03465613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65683171
PAW double counting = 28303.62768614 -27480.95301172
entropy T*S EENTRO = -0.09961053
eigenvalues EBANDS = -1751.07776327
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25888254 eV
energy without entropy = -216.15927201 energy(sigma->0) = -216.20907728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2044326E-06 (-0.6532111E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9323891 magnetization
Broyden mixing:
rms(total) = 0.33062E-04 rms(broyden)= 0.11577E-04
rms(prec ) = 0.13682E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
6.8720 4.1854 2.5539 2.3697 1.4305 1.2546 1.1787 1.1787 0.8788 0.7742
0.7742 0.7810 0.7810 0.4842 0.4062 0.3356 0.3186 0.3004 0.2869 0.2511
0.2575 0.2608 0.1816 0.1816 0.1878 0.1892 0.1915 0.1907 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115036.03626592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65683961
PAW double counting = 28303.62533020 -27480.95066130
entropy T*S EENTRO = -0.09961050
eigenvalues EBANDS = -1751.07615611
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25888275 eV
energy without entropy = -216.15927225 energy(sigma->0) = -216.20907750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1195440E-06 (-0.3359389E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9323890 magnetization
Broyden mixing:
rms(total) = 0.31862E-04 rms(broyden)= 0.74947E-05
rms(prec ) = 0.91225E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
7.0680 4.2588 2.6856 2.3521 1.5184 1.2260 1.2260 1.1155 1.0657 0.9400
0.9400 0.7725 0.7725 0.7665 0.4078 0.4112 0.3357 0.3167 0.2999 0.2871
0.2511 0.2577 0.2615 0.1816 0.1816 0.1878 0.1892 0.1916 0.1911 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115036.03701421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65684298
PAW double counting = 28303.62382629 -27480.94916269
entropy T*S EENTRO = -0.09961052
eigenvalues EBANDS = -1751.07540597
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25888287 eV
energy without entropy = -216.15927235 energy(sigma->0) = -216.20907761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1923690E-06 (-0.3685303E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9323893 magnetization
Broyden mixing:
rms(total) = 0.31534E-04 rms(broyden)= 0.59469E-05
rms(prec ) = 0.73449E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
7.3691 4.4888 2.9239 2.3603 1.8853 1.2503 1.2503 1.2160 1.2160 0.9010
0.9010 0.7731 0.7731 0.7736 0.6510 0.4045 0.4126 0.3354 0.3166 0.2950
0.2872 0.2511 0.2577 0.2625 0.1816 0.1816 0.1878 0.1892 0.1912 0.1916
0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115036.03785856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65684683
PAW double counting = 28303.62198308 -27480.94732876
entropy T*S EENTRO = -0.09961052
eigenvalues EBANDS = -1751.07455639
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25888306 eV
energy without entropy = -216.15927254 energy(sigma->0) = -216.20907780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1320368E-06 (-0.2634865E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9323892 magnetization
Broyden mixing:
rms(total) = 0.31309E-04 rms(broyden)= 0.46028E-05
rms(prec ) = 0.54110E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
7.6297 4.7522 3.1679 2.3937 2.1179 1.2607 1.2607 1.1969 1.1969 0.9404
0.7757 0.7757 0.7976 0.7976 0.7861 0.4170 0.4048 0.3344 0.3287 0.3158
0.2956 0.2870 0.2511 0.2577 0.2623 0.1816 0.1816 0.1878 0.1892 0.1912
0.1916 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115036.03853388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65685126
PAW double counting = 28303.62116018 -27480.94651145
entropy T*S EENTRO = -0.09961053
eigenvalues EBANDS = -1751.07388003
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25888319 eV
energy without entropy = -216.15927266 energy(sigma->0) = -216.20907793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.4626418E-07 (-0.1346609E-09)
number of electron 334.0000009 magnetization
augmentation part 99.9323892 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 416.42683703
Ewald energy TEWEN = 91497.31381785
-Hartree energ DENC = -115036.03877985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.65685371
PAW double counting = 28303.62102389 -27480.94637659
entropy T*S EENTRO = -0.09961055
eigenvalues EBANDS = -1751.07363511
atomic energy EATOM = 23700.88098638
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.25888324 eV
energy without entropy = -216.15927269 energy(sigma->0) = -216.20907796
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.5201 0.6991 1.2059
(the norm of the test charge is 1.0000)
1 -38.3406 2 -38.3426 3 -38.3491 4 -38.3756 5 -38.3592
6 -38.3723 7 -55.0338 8 -55.0573 9 -75.8916 10 -75.9029
11 -75.8988 12 -75.8958 13 -75.8882 14 -75.9067 15 -75.9039
16 -75.9025 17 -75.8988 18 -75.8958 19 -75.8942 20 -75.9024
21 -75.9076 22 -75.9163 23 -75.9031 24 -75.8954 25 -75.8950
26 -75.8978 27 -75.8993 28 -75.8950 29 -75.9014 30 -75.9008
31 -75.8956 32 -75.8880 33 -75.9094 34 -75.9020 35 -75.9012
36 -75.8970 37 -75.9035 38 -75.8978 39 -75.8953 40 -75.8951
E-fermi : -2.2438 XC(G=0): -3.6433 alpha+bet : -3.3746
k-point 1 : 0.0000 0.0000 0.0000
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156 -2.3558 1.99846
157 -2.3547 1.99829
158 -2.3534 1.99806
159 -2.3532 1.99802
160 -2.3510 1.99755
161 -2.3499 1.99730
162 -2.3080 1.93025
163 -2.3034 1.90812
164 -2.1794 0.06846
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166 -2.1776 0.06088
167 -2.1772 0.05948
168 -2.1766 0.05708
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198 1.8628 0.00000
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200 1.8718 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -10.0175 2.00000
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170 -2.2262 0.61870
171 -2.2225 0.54638
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174 -2.1539 0.01100
175 -2.1499 0.00789
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
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2 -11.8554 2.00000
3 -10.0174 2.00000
4 -10.0089 2.00000
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31 -7.1684 2.00000
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33 -7.0015 2.00000
34 -7.0002 2.00000
35 -6.9950 2.00000
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41 -6.7228 2.00000
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62 -5.6159 2.00000
63 -5.6124 2.00000
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84 -4.9740 2.00000
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94 -4.7233 2.00000
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96 -4.7099 2.00000
97 -4.7068 2.00000
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107 -4.2257 2.00000
108 -4.2198 2.00000
109 -4.2179 2.00000
110 -4.0788 2.00000
111 -4.0769 2.00000
112 -4.0578 2.00000
113 -4.0566 2.00000
114 -4.0537 2.00000
115 -4.0493 2.00000
116 -4.0018 2.00000
117 -3.9987 2.00000
118 -3.8796 2.00000
119 -3.8728 2.00000
120 -3.7889 2.00000
121 -3.7866 2.00000
122 -3.7849 2.00000
123 -3.7835 2.00000
124 -3.7412 2.00000
125 -3.7311 2.00000
126 -3.5185 2.00000
127 -3.5113 2.00000
128 -3.5107 2.00000
129 -3.4986 2.00000
130 -3.4630 2.00000
131 -3.4606 2.00000
132 -3.3828 2.00000
133 -3.3738 2.00000
134 -3.3279 2.00000
135 -3.3176 2.00000
136 -3.1732 2.00000
137 -3.1698 2.00000
138 -2.9192 2.00000
139 -2.9182 2.00000
140 -2.9167 2.00000
141 -2.9164 2.00000
142 -2.8890 2.00000
143 -2.8875 2.00000
144 -2.8859 2.00000
145 -2.8845 2.00000
146 -2.8227 2.00000
147 -2.8182 2.00000
148 -2.8169 2.00000
149 -2.8152 2.00000
150 -2.7827 2.00000
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152 -2.7585 2.00000
153 -2.7550 2.00000
154 -2.6760 2.00000
155 -2.6743 2.00000
156 -2.5870 2.00000
157 -2.5862 2.00000
158 -2.5784 2.00000
159 -2.5587 2.00000
160 -2.5238 2.00000
161 -2.5224 2.00000
162 -2.4736 2.00000
163 -2.4712 2.00000
164 -2.4698 2.00000
165 -2.4681 2.00000
166 -2.3086 1.93306
167 -2.3051 1.91663
168 -2.2353 0.80925
169 -2.2327 0.75183
170 -2.2262 0.61777
171 -2.2218 0.53257
172 -2.1566 0.01364
173 -2.1564 0.01344
174 -2.1544 0.01142
175 -2.1534 0.01054
176 -2.0273 0.00000
177 -2.0248 0.00000
178 -2.0232 0.00000
179 -2.0225 0.00000
180 -1.9202 0.00000
181 -1.9046 0.00000
182 -0.7753 0.00000
183 -0.7708 0.00000
184 -0.7623 0.00000
185 -0.7606 0.00000
186 -0.5574 0.00000
187 -0.5495 0.00000
188 0.1247 0.00000
189 0.1270 0.00000
190 0.1299 0.00000
191 0.1304 0.00000
192 0.2016 0.00000
193 0.2306 0.00000
194 1.5863 0.00000
195 1.5944 0.00000
196 1.6006 0.00000
197 1.6032 0.00000
198 1.7081 0.00000
199 1.7612 0.00000
200 2.8805 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-2.298 -3.951 0.002 0.001 0.000
-3.951 -6.709 0.005 0.003 0.001
0.002 0.005 -0.345 0.002 0.001
0.001 0.003 0.002 -0.348 0.000
0.000 0.001 0.001 0.000 -0.349
total augmentation occupancy for first ion, spin component: 1
3.341 -0.558 -0.370 -0.203 -0.047
-0.558 0.111 0.064 0.035 0.008
-0.370 0.064 0.043 0.019 0.004
-0.203 0.035 0.019 0.019 0.002
-0.047 0.008 0.004 0.002 0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 416.42684 416.42684 416.42684
Ewald 109116.81227109030.92839************ -69.32472 8.85171 -14.03169
Hartree113276.84296113212.28987************ -53.09708 6.28684 -10.31331
E(xc) -1454.90598 -1454.95001 -1474.87388 -0.02509 0.00564 -0.01101
Local ************************232326.03432 125.00487 -15.18676 24.89846
n-local 118.27627 117.36031 15.43296 -0.63886 0.07258 -0.11763
augment 1641.69470 1641.77432 1775.32517 -0.02992 -0.05694 -0.02834
Kinetic 4725.49011 4723.38100 5045.41825 -1.97512 0.09700 -0.35154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -49.1952994 -49.4253638 0.1763160 -0.0859141 0.0700599 0.0449406
in kB -31.7254230 -31.8737885 0.1137040 -0.0554049 0.0451807 0.0289816
external PRESSURE = -21.1618358 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 2484.43
direct lattice vectors reciprocal lattice vectors
11.047600000 0.000000000 0.000000000 0.090517397 0.052260244 0.000000000
-5.523800000 9.567502250 0.000000000 0.000000000 0.104520488 0.000000000
0.000000000 0.000000000 23.505000000 0.000000000 0.000000000 0.042544140
length of vectors
11.047600000 11.047599999 23.505000000 0.104520488 0.104520488 0.042544140
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.107E+01 -.546E+02 -.179E+03 -.480E+00 0.594E+02 0.181E+03 -.599E+00 -.478E+01 -.261E+01 0.103E-05 0.608E-05 -.639E-06
0.467E+02 0.267E+02 -.179E+03 -.504E+02 -.296E+02 0.182E+03 0.372E+01 0.293E+01 -.275E+01 -.358E-05 -.204E-05 -.195E-05
0.309E+02 -.161E+02 -.132E+03 -.330E+02 0.172E+02 0.127E+03 0.218E+01 -.112E+01 0.476E+01 -.305E-05 0.136E-05 -.673E-05
-.312E+02 0.170E+02 -.194E+03 0.334E+02 -.182E+02 0.199E+03 -.226E+01 0.122E+01 -.482E+01 0.341E-05 -.672E-06 -.300E-05
-.464E+02 -.270E+02 -.147E+03 0.500E+02 0.299E+02 0.144E+03 -.367E+01 -.293E+01 0.275E+01 0.317E-05 -.422E-06 -.248E-05
-.750E+00 0.541E+02 -.147E+03 0.142E+00 -.587E+02 0.145E+03 0.619E+00 0.469E+01 0.265E+01 0.221E-05 -.230E-05 -.360E-05
0.657E+02 -.369E+02 -.654E+03 -.658E+02 0.370E+02 0.654E+03 0.121E+00 -.777E-01 -.551E-01 -.323E-05 0.571E-05 -.940E-05
-.656E+02 0.368E+02 -.652E+03 0.656E+02 -.368E+02 0.652E+03 -.640E-01 -.128E-01 -.366E-01 0.218E-04 -.902E-05 -.122E-04
-.326E+01 -.405E+01 0.115E+04 0.327E+01 0.407E+01 -.115E+04 -.465E-01 -.347E-01 -.711E+00 0.252E-04 -.366E-04 -.765E-04
-.365E+01 -.366E+00 -.103E+04 0.367E+01 0.369E+00 0.103E+04 -.111E-01 0.839E-02 0.693E+00 0.172E-04 -.948E-05 -.606E-04
0.236E+00 -.821E+00 0.114E+04 -.252E+00 0.816E+00 -.114E+04 0.555E-02 0.969E-02 -.708E+00 -.136E-04 -.641E-05 -.639E-04
0.125E+02 0.124E+02 -.103E+04 -.125E+02 -.124E+02 0.103E+04 0.629E-02 0.277E-01 0.694E+00 0.151E-05 0.210E-04 -.188E-04
-.126E+01 -.627E+00 0.114E+04 0.125E+01 0.625E+00 -.114E+04 0.104E-01 0.125E-01 -.706E+00 0.874E-05 -.113E-04 -.718E-04
0.420E+01 0.354E+01 -.103E+04 -.422E+01 -.355E+01 0.103E+04 0.147E-01 0.303E-01 0.687E+00 -.140E-05 0.688E-05 -.705E-04
0.153E+01 0.550E+01 0.114E+04 -.154E+01 -.549E+01 -.114E+04 -.147E-01 -.280E-01 -.694E+00 0.385E-04 -.249E-04 -.686E-04
-.391E+01 0.136E+01 -.103E+04 0.391E+01 -.136E+01 0.103E+04 0.357E-02 0.142E-01 0.683E+00 -.185E-04 0.314E-04 -.373E-04
-.121E+01 0.959E+00 0.114E+04 0.122E+01 -.980E+00 -.114E+04 -.255E-01 0.199E-01 -.690E+00 -.450E-04 0.257E-04 -.502E-04
0.145E+02 0.537E+01 -.103E+04 -.145E+02 -.537E+01 0.103E+04 0.262E-01 0.200E-01 0.705E+00 -.177E-04 0.395E-05 -.285E-04
-.609E+01 -.206E+01 0.115E+04 0.608E+01 0.205E+01 -.115E+04 0.324E-02 0.192E-01 -.725E+00 -.492E-05 -.482E-05 -.609E-04
-.336E+01 -.593E+01 -.103E+04 0.338E+01 0.594E+01 0.103E+04 -.139E-01 0.831E-02 0.695E+00 -.620E-05 -.185E-04 -.689E-04
0.757E+01 0.396E+01 0.115E+04 -.758E+01 -.398E+01 -.115E+04 -.383E-01 0.579E-02 -.736E+00 -.974E-05 0.107E-04 -.566E-04
0.327E+02 0.191E+02 -.957E+03 -.327E+02 -.191E+02 0.957E+03 0.732E-01 0.617E-01 0.833E+00 0.341E-05 -.605E-05 -.376E-04
0.451E+01 -.163E+01 0.114E+04 -.451E+01 0.163E+01 -.114E+04 -.109E-01 0.131E-01 -.704E+00 -.336E-04 0.277E-04 -.627E-04
-.288E+02 -.229E+02 -.990E+03 0.289E+02 0.229E+02 0.989E+03 -.322E-01 -.163E-01 0.694E+00 0.192E-04 -.315E-04 -.680E-04
0.487E+01 -.370E+01 0.114E+04 -.486E+01 0.370E+01 -.114E+04 -.408E-01 0.119E-01 -.709E+00 -.234E-04 0.151E-04 -.765E-04
0.496E+01 -.175E+02 -.102E+04 -.499E+01 0.176E+02 0.102E+04 0.234E-01 -.180E-01 0.701E+00 -.182E-04 0.156E-04 -.537E-04
-.608E+00 0.759E+01 0.114E+04 0.621E+00 -.756E+01 -.114E+04 -.177E-01 -.725E-01 -.705E+00 0.160E-04 0.280E-06 -.666E-04
-.145E+02 0.195E+02 -.102E+04 0.146E+02 -.195E+02 0.101E+04 -.139E-01 0.585E-01 0.706E+00 -.296E-05 0.232E-04 -.640E-04
-.764E-01 -.795E+01 0.115E+04 0.847E-01 0.796E+01 -.115E+04 -.984E-02 0.827E-02 -.718E+00 -.105E-04 -.124E-04 -.798E-04
-.558E+01 -.213E+02 -.102E+04 0.559E+01 0.213E+02 0.102E+04 -.144E-01 0.683E-02 0.685E+00 0.241E-05 0.141E-05 -.424E-04
-.117E+01 0.395E+00 0.114E+04 0.118E+01 -.389E+00 -.114E+04 -.251E-01 -.291E-02 -.692E+00 -.408E-04 0.140E-04 -.669E-04
0.603E+01 0.331E+02 -.101E+04 -.604E+01 -.331E+02 0.101E+04 0.965E-02 0.665E-01 0.703E+00 0.198E-04 0.126E-04 -.470E-04
0.746E+00 0.692E+01 0.116E+04 -.745E+00 -.693E+01 -.116E+04 0.147E-01 0.387E-02 -.774E+00 0.553E-04 -.751E-05 -.650E-04
-.216E+02 0.180E+02 -.941E+03 0.217E+02 -.180E+02 0.940E+03 -.410E-01 0.852E-01 0.976E+00 0.197E-04 -.153E-04 -.563E-04
0.669E+01 -.358E+01 0.116E+04 -.668E+01 0.360E+01 -.116E+04 -.221E-01 0.832E-03 -.784E+00 0.668E-05 0.237E-04 -.744E-04
0.358E+01 -.359E+02 -.954E+03 -.359E+01 0.360E+02 0.953E+03 0.116E-01 -.651E-01 0.824E+00 0.339E-05 -.223E-04 -.454E-04
-.705E+01 0.382E+01 0.115E+04 0.705E+01 -.382E+01 -.115E+04 0.147E-03 0.212E-01 -.725E+00 -.521E-06 0.472E-05 -.556E-04
-.257E+02 0.558E+01 -.101E+04 0.258E+02 -.558E+01 0.101E+04 -.455E-01 0.110E-01 0.705E+00 -.508E-05 -.247E-05 -.624E-04
-.513E+01 -.416E+01 0.116E+04 0.514E+01 0.417E+01 -.116E+04 -.156E-01 0.565E-02 -.762E+00 0.317E-04 -.178E-04 -.722E-04
0.281E+02 -.144E+02 -.101E+04 -.281E+02 0.144E+02 0.101E+04 0.531E-01 -.861E-02 0.722E+00 -.164E-04 -.102E-04 -.454E-04
-----------------------------------------------------------------------------------------------
-.548E-01 0.270E-01 -.160E+00 -.355E-13 0.192E-12 0.227E-12 -.129E+00 0.193E+00 0.532E-01 0.221E-04 -.999E-06 -.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59953 7.89243 21.82463 -0.001046 -0.050725 -0.003715
1.72877 6.34006 21.85320 0.037889 0.022530 -0.010719
2.03113 7.16226 20.31022 0.024215 -0.009518 0.065363
4.24356 5.94656 22.12675 -0.018257 0.003348 -0.028007
4.53293 6.78805 20.59062 -0.024202 -0.034730 0.044755
3.66284 5.23816 20.60634 0.015806 0.038498 0.038552
2.47115 6.93420 21.29858 -0.008628 -0.003644 0.020509
3.79557 6.18903 21.15042 0.016434 -0.005488 0.019850
0.01306 0.14913 15.29676 -0.027896 -0.019060 0.001706
1.39124 0.94103 17.64826 0.004260 0.005531 -0.001874
-1.37117 2.53756 15.29929 -0.006060 -0.000653 -0.002356
0.00842 3.33205 17.65104 -0.000614 -0.004376 -0.001088
2.77153 0.14588 15.29781 0.004082 0.005293 0.013717
4.15107 0.94029 17.64688 0.006580 0.009867 -0.006254
1.39177 2.54106 15.30561 -0.011437 -0.026736 -0.012452
8.29549 3.33238 17.64795 0.001410 0.005044 -0.000598
-2.75023 4.92788 15.30074 -0.012637 -0.006860 -0.002417
-1.37291 5.72409 17.65226 -0.007692 0.008217 -0.001379
-4.13239 7.31973 15.29942 -0.005522 0.005004 -0.005050
-2.75245 8.11809 17.64872 0.003364 0.007131 -0.002118
0.00955 4.92841 15.30336 -0.041739 -0.015892 -0.042583
1.38665 5.72441 17.62770 0.006441 0.002510 0.069335
-1.37081 7.32007 15.30708 -0.013113 0.003885 -0.013492
5.53529 8.11839 17.64166 0.009473 0.008616 -0.003867
5.53538 0.14579 15.30123 -0.023439 0.011110 0.002319
6.91300 0.94317 17.64831 0.001965 0.011554 -0.002485
4.15322 2.54264 15.30349 -0.000204 -0.046879 -0.003811
5.53544 3.32993 17.64989 0.010196 0.000323 -0.003335
8.29592 0.14587 15.30019 0.003033 0.008482 -0.009818
9.67740 0.94184 17.64497 0.001811 0.011617 -0.005517
6.91567 2.53771 15.29897 -0.008095 -0.002404 -0.001380
2.77125 3.33022 17.65221 0.007073 -0.009854 -0.002477
2.77098 4.92932 15.30266 0.020464 -0.008606 -0.037639
4.15504 5.72195 17.64030 0.020144 0.007733 -0.004656
1.38983 7.32268 15.29934 -0.001640 0.010689 -0.046451
2.76857 8.11886 17.63985 0.011420 0.018627 -0.002419
5.53441 4.92754 15.30211 0.006154 0.011702 -0.010491
6.91766 5.72515 17.64668 0.007003 0.006334 -0.004107
4.15288 7.32129 15.29832 0.000495 0.003633 0.000980
0.00686 8.11846 17.64888 -0.007490 0.018148 -0.004536
-----------------------------------------------------------------------------------
total drift: -0.184072 0.219861 -0.109109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -216.2588832384 eV
energy without entropy= -216.1592726916 energy(sigma->0) = -216.20907796
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.2 %
volume of typ 3: 11.9 %
total charge
# of ion s p d tot
------------------------------------------
1 0.166 0.002 0.000 0.169
2 0.166 0.002 0.000 0.169
3 0.165 0.002 0.000 0.167
4 0.166 0.002 0.000 0.168
5 0.166 0.002 0.000 0.168
6 0.166 0.002 0.000 0.168
7 0.668 1.495 0.026 2.189
8 0.669 1.494 0.026 2.189
9 0.364 0.208 7.206 7.778
10 0.365 0.209 7.205 7.779
11 0.365 0.209 7.205 7.779
12 0.365 0.208 7.206 7.779
13 0.364 0.207 7.206 7.778
14 0.365 0.209 7.204 7.779
15 0.365 0.209 7.205 7.779
16 0.365 0.209 7.205 7.779
17 0.365 0.209 7.205 7.779
18 0.365 0.208 7.206 7.779
19 0.364 0.208 7.206 7.778
20 0.365 0.209 7.205 7.779
21 0.365 0.209 7.205 7.780
22 0.365 0.210 7.207 7.782
23 0.365 0.209 7.205 7.779
24 0.365 0.208 7.207 7.780
25 0.364 0.208 7.206 7.778
26 0.365 0.209 7.206 7.779
27 0.365 0.208 7.205 7.779
28 0.365 0.208 7.206 7.779
29 0.365 0.209 7.205 7.779
30 0.365 0.209 7.205 7.779
31 0.365 0.208 7.205 7.779
32 0.364 0.208 7.208 7.780
33 0.365 0.210 7.206 7.780
34 0.363 0.208 7.209 7.779
35 0.365 0.209 7.206 7.780
36 0.364 0.208 7.209 7.781
37 0.365 0.209 7.205 7.779
38 0.365 0.208 7.206 7.779
39 0.364 0.208 7.206 7.779
40 0.364 0.208 7.207 7.780
--------------------------------------------------
tot 14.00 9.68 230.64 254.32
total amount of memory used by VASP MPI-rank0 1903385. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 16898. kBytes
fftplans : 672524. kBytes
grid : 318177. kBytes
one-center: 622. kBytes
wavefun : 865164. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 836.189
User time (sec): 829.238
System time (sec): 6.951
Elapsed time (sec): 836.576
Maximum memory used (kb): 2995924.
Average memory used (kb): N/A
Minor page faults: 354988
Major page faults: 0
Voluntary context switches: 8751