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 2024.07.14 09:05:49
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.32
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Si 05Jan2001
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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.701 0.026 0.638- 44 1.03 25 1.73 41 1.74
2 0.981 0.682 0.637- 45 1.04 26 1.72 42 1.74
3 0.332 0.304 0.635- 46 1.03 40 1.69 27 1.72
4 0.300 0.979 0.303- 47 1.02 28 1.72 38 1.73
5 0.025 0.322 0.303- 48 1.02 29 1.72 39 1.73
6 0.682 0.704 0.303- 49 1.02 30 1.72 37 1.73
7 0.707 0.039 0.504- 35 1.74 31 1.74 41 1.75
8 0.968 0.670 0.504- 32 1.73 36 1.74 42 1.75
9 0.334 0.297 0.504- 34 1.73 33 1.74 40 1.74
10 0.298 0.966 0.436- 34 1.74 32 1.74 38 1.75
11 0.038 0.333 0.436- 33 1.74 35 1.74 39 1.75
12 0.671 0.706 0.436- 36 1.74 31 1.74 37 1.75
13 0.701 0.036 0.370- 35 1.74 37 1.74 29 1.74
14 0.969 0.667 0.370- 36 1.74 38 1.74 30 1.74
15 0.338 0.303 0.370- 34 1.74 39 1.74 28 1.74
16 0.303 0.969 0.572- 40 1.74 32 1.77 26 1.78
17 0.037 0.335 0.570- 41 1.74 33 1.74 27 1.79
18 0.673 0.706 0.571- 42 1.73 31 1.74 25 1.76
19 0.336 0.669 0.362- 39 1.74 38 1.74 37 1.74
20 0.671 0.336 0.578- 41 1.74 40 1.74 42 1.74
21 0.336 0.669 0.504- 32 1.73 31 1.74 33 1.74
22 0.669 0.335 0.437- 36 1.73 35 1.73 34 1.73
23 0.342 0.679 0.648- 26 1.76 25 1.78 27 1.80
24 0.669 0.335 0.293- 30 1.74 29 1.74 28 1.74
25 0.606 0.767 0.642- 1 1.73 18 1.76 23 1.78
26 0.239 0.841 0.644- 2 1.72 23 1.76 16 1.78
27 0.178 0.409 0.641- 3 1.72 17 1.79 23 1.80
28 0.410 0.240 0.301- 50 1.49 4 1.72 24 1.74 15 1.74
29 0.765 0.171 0.301- 51 1.49 5 1.72 24 1.74 13 1.74
30 0.833 0.594 0.301- 52 1.49 6 1.72 24 1.74 14 1.74
31 0.598 0.776 0.503- 21 1.74 18 1.74 7 1.74 12 1.74
32 0.229 0.823 0.503- 21 1.73 8 1.73 10 1.74 16 1.77
33 0.181 0.407 0.503- 11 1.74 21 1.74 17 1.74 9 1.74
34 0.408 0.229 0.437- 9 1.73 22 1.73 15 1.74 10 1.74
35 0.775 0.180 0.437- 22 1.73 13 1.74 7 1.74 11 1.74
36 0.825 0.597 0.437- 22 1.73 14 1.74 12 1.74 8 1.74
37 0.598 0.774 0.368- 6 1.73 13 1.74 19 1.74 12 1.75
38 0.230 0.825 0.368- 4 1.73 14 1.74 19 1.74 10 1.75
39 0.179 0.406 0.368- 5 1.73 15 1.74 19 1.74 11 1.75
40 0.409 0.231 0.572- 3 1.69 16 1.74 20 1.74 9 1.74
41 0.776 0.180 0.573- 17 1.74 1 1.74 20 1.74 7 1.75
42 0.826 0.599 0.573- 18 1.73 2 1.74 20 1.74 8 1.75
43 0.027 0.278 0.769- 53 1.50 55 1.50 54 1.54
44 0.658 0.086 0.673- 1 1.03
45 0.905 0.609 0.677- 2 1.04
46 0.424 0.335 0.673- 3 1.03
47 0.304 0.908 0.264- 4 1.02
48 0.096 0.396 0.264- 5 1.02
49 0.607 0.699 0.264- 6 1.02
50 0.337 0.308 0.248- 28 1.49
51 0.696 0.030 0.248- 29 1.49
52 0.975 0.667 0.248- 30 1.49
53 0.851 0.314 0.767- 43 1.50
54 0.930 0.062 0.796- 43 1.54
55 0.171 0.416 0.818- 43 1.50
56 0.267 0.026 0.725-
LATTYP: Found a hexagonal cell.
ALAT = 7.6100300000
C/A-ratio = 2.8547837525
Lattice vectors:
A1 = ( 7.6100300000, 0.0000000000, 0.0000000000)
A2 = ( -3.8050150000, 6.5904793000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.7249900000)
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 1089.5896
direct lattice vectors reciprocal lattice vectors
7.610030000 0.000000000 0.000000000 0.131405527 0.075867016 0.000000000
-3.805015000 6.590479300 0.000000000 0.000000000 0.151734032 0.000000000
0.000000000 0.000000000 21.724990000 0.000000000 0.000000000 0.046029941
length of vectors
7.610030000 7.610029997 21.724990000 0.151734032 0.151734032 0.046029941
position of ions in fractional coordinates (direct lattice)
0.701198490 0.026248040 0.637748390
0.980819960 0.681579530 0.637278080
0.331956160 0.303979060 0.635162690
0.299871480 0.979190360 0.303331770
0.025119200 0.321766820 0.303341380
0.682438760 0.704254510 0.303372360
0.707490350 0.038758020 0.504432520
0.967503110 0.669843280 0.504493600
0.334290480 0.297452960 0.504124340
0.298233900 0.966333120 0.435801300
0.038229150 0.333166860 0.435804920
0.671386410 0.706317130 0.435843570
0.701083590 0.035554450 0.369980010
0.968869170 0.666661710 0.369976170
0.337796090 0.303367010 0.369940230
0.302965370 0.968692410 0.571501500
0.037445610 0.335351810 0.570218090
0.672613870 0.706203930 0.570503180
0.335901100 0.668513940 0.361640740
0.670642970 0.336321280 0.578138140
0.336498730 0.668970420 0.503940450
0.669308140 0.335286560 0.436829530
0.342148190 0.679197450 0.648364340
0.669211680 0.335077840 0.293270660
0.605859590 0.767376310 0.641648910
0.238910810 0.840959550 0.643607410
0.177966590 0.409465100 0.640685050
0.409860040 0.239599130 0.301137270
0.764682440 0.171213280 0.301152070
0.833031970 0.594403830 0.301177800
0.598395120 0.776099300 0.503436780
0.229466900 0.822896560 0.503232740
0.180797430 0.406936590 0.503039820
0.407616160 0.229250200 0.436816020
0.775317820 0.179622140 0.436832030
0.824944620 0.596960090 0.436846880
0.598108150 0.774068790 0.367728670
0.230337570 0.825159100 0.367714700
0.179284800 0.406320860 0.367697710
0.408705680 0.231372070 0.572190390
0.775849670 0.179800320 0.572732070
0.826229980 0.598865930 0.572534000
0.026881360 0.277617460 0.768971100
0.658151460 0.086202480 0.673018800
0.904907740 0.609365900 0.677289170
0.423714260 0.335486120 0.673481340
0.303559090 0.908229680 0.263919320
0.095934530 0.396463020 0.263919290
0.606804250 0.699252720 0.264051550
0.337258310 0.308453960 0.247726230
0.695869160 0.029661260 0.247777910
0.974538980 0.667064990 0.247788640
0.851007710 0.313746050 0.767229030
0.930247420 0.061961830 0.795946800
0.170824050 0.415580420 0.817508490
0.266742860 0.025570130 0.724944790
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
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
----------------------------------------------------------------------------------------
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)
0.065702763 0.037933508 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.075867016 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046029941 0.000000000 0.000000000 1.000000000
Length of vectors
0.075867016 0.075867016 0.046029941
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
0.065703 0.037934 0.000000 1.000000
0.000000 0.075867 0.000000 1.000000
0.065703 0.113801 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 135
number of dos NEDOS = 301 number of ions NIONS = 56
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 172800
max r-space proj IRMAX = 3025 max aug-charges IRDMAX= 5501
dimension x,y,z NGX = 40 NGY = 40 NGZ = 108
dimension x,y,z NGXF= 80 NGYF= 80 NGZF= 216
support grid NGXF= 80 NGYF= 80 NGZF= 216
ions per type = 24 19 13
NGX,Y,Z is equivalent to a cutoff of 8.74, 8.74, 8.26 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.48, 17.48, 16.53 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 = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 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 = 400.0 eV 29.40 Ry 5.42 a.u. 12.41 12.41 35.43*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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= -0.132E-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 = 14.00 28.09 1.00
Ionic Valenz
ZVAL = 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 209.0000 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 = 1; SIGMA = 0.20 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.46 131.30
Fermi-wavevector in a.u.,A,eV,Ry = 0.944139 1.784164 12.128212 0.891398
Thomas-Fermi vector in A = 2.071915
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 30
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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1089.59
direct lattice vectors reciprocal lattice vectors
7.610030000 0.000000000 0.000000000 0.131405527 0.075867016 0.000000000
-3.805015000 6.590479300 0.000000000 0.000000000 0.151734032 0.000000000
0.000000000 0.000000000 21.724990000 0.000000000 0.000000000 0.046029941
length of vectors
7.610030000 7.610029997 21.724990000 0.151734032 0.151734032 0.046029941
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06570276 0.03793351 0.00000000 0.250
0.00000000 0.07586702 0.00000000 0.250
0.06570276 0.11380052 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)
0.70119849 0.02624804 0.63774839
0.98081996 0.68157953 0.63727808
0.33195616 0.30397906 0.63516269
0.29987148 0.97919036 0.30333177
0.02511920 0.32176682 0.30334138
0.68243876 0.70425451 0.30337236
0.70749035 0.03875802 0.50443252
0.96750311 0.66984328 0.50449360
0.33429048 0.29745296 0.50412434
0.29823390 0.96633312 0.43580130
0.03822915 0.33316686 0.43580492
0.67138641 0.70631713 0.43584357
0.70108359 0.03555445 0.36998001
0.96886917 0.66666171 0.36997617
0.33779609 0.30336701 0.36994023
0.30296537 0.96869241 0.57150150
0.03744561 0.33535181 0.57021809
0.67261387 0.70620393 0.57050318
0.33590110 0.66851394 0.36164074
0.67064297 0.33632128 0.57813814
0.33649873 0.66897042 0.50394045
0.66930814 0.33528656 0.43682953
0.34214819 0.67919745 0.64836434
0.66921168 0.33507784 0.29327066
0.60585959 0.76737631 0.64164891
0.23891081 0.84095955 0.64360741
0.17796659 0.40946510 0.64068505
0.40986004 0.23959913 0.30113727
0.76468244 0.17121328 0.30115207
0.83303197 0.59440383 0.30117780
0.59839512 0.77609930 0.50343678
0.22946690 0.82289656 0.50323274
0.18079743 0.40693659 0.50303982
0.40761616 0.22925020 0.43681602
0.77531782 0.17962214 0.43683203
0.82494462 0.59696009 0.43684688
0.59810815 0.77406879 0.36772867
0.23033757 0.82515910 0.36771470
0.17928480 0.40632086 0.36769771
0.40870568 0.23137207 0.57219039
0.77584967 0.17980032 0.57273207
0.82622998 0.59886593 0.57253400
0.02688136 0.27761746 0.76897110
0.65815146 0.08620248 0.67301880
0.90490774 0.60936590 0.67728917
0.42371426 0.33548612 0.67348134
0.30355909 0.90822968 0.26391932
0.09593453 0.39646302 0.26391929
0.60680425 0.69925272 0.26405155
0.33725831 0.30845396 0.24772623
0.69586916 0.02966126 0.24777791
0.97453898 0.66706499 0.24778864
0.85100771 0.31374605 0.76722903
0.93024742 0.06196183 0.79594680
0.17082405 0.41558042 0.81750849
0.26674286 0.02557013 0.72494479
position of ions in cartesian coordinates (Angst):
5.23626736 0.17298716 13.85507740
4.87064898 4.49193578 13.84485992
1.36955145 2.00336770 13.79890309
-1.44380305 6.45333380 6.58987967
-1.03316971 2.12059757 6.59008845
2.51368046 4.64137477 6.59076149
5.23654794 0.25543393 10.95879145
4.81396396 4.41458827 10.96011842
1.41214761 1.96035758 10.95209625
-1.40734309 6.36859842 9.46777888
-0.97677992 2.19572929 9.46785753
2.42172345 4.65496842 9.46869720
5.19998194 0.23432087 8.03781202
4.83646564 4.39362020 8.03772859
1.41632236 1.99933400 8.03694780
-1.38031360 6.38414728 12.41586437
-0.99105645 2.21012916 12.38798230
2.43149518 4.65422238 12.39417588
0.01251188 4.40582728 7.85664146
3.82390561 2.21651843 12.56004531
0.01532295 4.40883571 10.94810124
3.81768463 2.20969913 9.49011717
0.01940151 4.47623673 14.08570880
3.81774475 2.20832357 6.37130216
1.69073129 5.05737769 13.93981615
-1.38174527 5.54232651 13.98236455
-0.20368976 2.69857127 13.91887630
2.20736892 1.57907311 6.54220418
5.16778721 1.12837758 6.54252571
4.07768279 3.91740614 6.54308469
1.60073534 5.11486637 10.93715901
-1.38488376 5.42328274 10.93272624
-0.17252596 2.68190717 10.92853506
2.22967076 1.51086870 9.48982367
5.21672693 1.18379600 9.49017148
4.00641121 3.93425312 9.49049410
1.60627761 5.10148434 7.98890168
-1.38686694 5.43819397 7.98859818
-0.18169426 2.67784922 7.98822907
2.22988829 1.52485284 12.43083050
5.22009635 1.18497029 12.44259849
4.00894109 3.94681352 12.43829542
-0.85177064 1.82963212 16.70588946
4.68055063 0.56811566 14.62132670
4.56772866 4.01601335 14.71410045
1.94794851 2.21101433 14.63137538
-1.14573377 5.98566891 5.73364459
-0.77848309 2.61288133 5.73364394
1.95713146 4.60841058 5.73651728
1.39287391 2.03285944 5.38184987
5.18272364 0.19548192 5.38297262
4.87807858 4.39627801 5.38320573
5.28238578 2.06773685 16.66804300
6.84344508 0.40835816 17.29193627
-0.28131359 2.73887416 17.76036377
1.93262644 0.16851941 15.74941831
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19847
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 19758
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19758
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 19758
maximum and minimum number of plane-waves per node : 19847 19758
maximum number of plane-waves: 19847
maximum index in each direction:
IXMAX= 12 IYMAX= 12 IZMAX= 35
IXMIN= -12 IYMIN= -12 IZMIN= -35
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 50 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 152053. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10084. kBytes
fftplans : 16448. kBytes
grid : 37004. kBytes
one-center: 172. kBytes
wavefun : 58345. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 25 NGZ = 71
(NGX = 80 NGY = 80 NGZ =216)
gives a total of 44375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 209.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2906
Maximum index for augmentation-charges 1817 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1134
total energy-change (2. order) : 0.1350393E+04 (-0.7878077E+04)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -42576.00895202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19984260
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.01280547
eigenvalues EBANDS = -424.40690708
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1350.39315047 eV
energy without entropy = 1350.40595594 energy(sigma->0) = 1350.39741896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) :-0.1572963E+04 (-0.1528989E+04)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -42576.00895202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19984260
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = 0.01078888
eigenvalues EBANDS = -1997.39356448
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -222.56991257 eV
energy without entropy = -222.58070146 energy(sigma->0) = -222.57350887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.2091759E+03 (-0.2078744E+03)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -42576.00895202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19984260
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.02227862
eigenvalues EBANDS = -2206.53641368
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.74582928 eV
energy without entropy = -431.72355065 energy(sigma->0) = -431.73840307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.8079311E+01 (-0.8054435E+01)
number of electron 209.0000000 magnetization
augmentation part 209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -42576.00895202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19984260
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03005667
eigenvalues EBANDS = -2214.60794671
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.82514035 eV
energy without entropy = -439.79508369 energy(sigma->0) = -439.81512146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) :-0.2578442E+00 (-0.2576442E+00)
number of electron 209.0000029 magnetization
augmentation part 5.3008466 magnetization
Broyden mixing:
rms(total) = 0.50865E+01 rms(broyden)= 0.50846E+01
rms(prec ) = 0.53799E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -42576.00895202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19984260
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03036174
eigenvalues EBANDS = -2214.86548583
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.08298456 eV
energy without entropy = -440.05262281 energy(sigma->0) = -440.07286397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.5297287E+02 (-0.2085437E+02)
number of electron 209.0000015 magnetization
augmentation part 2.6243824 magnetization
Broyden mixing:
rms(total) = 0.23316E+01 rms(broyden)= 0.23308E+01
rms(prec ) = 0.23716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43019.35353029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.15145324
PAW double counting = 14162.63658094 -13861.97839512
entropy T*S EENTRO = -0.00194057
eigenvalues EBANDS = -1740.61293295
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.11011759 eV
energy without entropy = -387.10817702 energy(sigma->0) = -387.10947073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) : 0.9153301E+00 (-0.1105191E+01)
number of electron 209.0000013 magnetization
augmentation part 2.2539408 magnetization
Broyden mixing:
rms(total) = 0.11454E+01 rms(broyden)= 0.11452E+01
rms(prec ) = 0.11701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
1.3413 1.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43131.12372809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.06299463
PAW double counting = 22301.14740440 -22002.26199056
entropy T*S EENTRO = -0.00314209
eigenvalues EBANDS = -1632.06497291
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.19478745 eV
energy without entropy = -386.19164536 energy(sigma->0) = -386.19374009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.4776267E+00 (-0.1148444E+00)
number of electron 209.0000014 magnetization
augmentation part 2.3664199 magnetization
Broyden mixing:
rms(total) = 0.42735E+00 rms(broyden)= 0.42734E+00
rms(prec ) = 0.44316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
2.4097 1.0883 1.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43186.60241416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.01095321
PAW double counting = 26896.32150458 -26598.63228717
entropy T*S EENTRO = -0.00595731
eigenvalues EBANDS = -1576.85760708
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.71716077 eV
energy without entropy = -385.71120346 energy(sigma->0) = -385.71517500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1157510E+00 (-0.3004688E-01)
number of electron 209.0000014 magnetization
augmentation part 2.3332343 magnetization
Broyden mixing:
rms(total) = 0.84121E-01 rms(broyden)= 0.84105E-01
rms(prec ) = 0.95036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
2.3325 1.0476 1.0476 1.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43249.66286468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.42481205
PAW double counting = 29945.55906959 -29648.63951061
entropy T*S EENTRO = -0.00381407
eigenvalues EBANDS = -1515.32774922
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60140977 eV
energy without entropy = -385.59759570 energy(sigma->0) = -385.60013841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.2208281E-02 (-0.3109261E-02)
number of electron 209.0000014 magnetization
augmentation part 2.3252985 magnetization
Broyden mixing:
rms(total) = 0.52925E-01 rms(broyden)= 0.52919E-01
rms(prec ) = 0.62501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
2.1961 2.1961 1.1098 1.1098 1.0252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43260.66805261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.54670078
PAW double counting = 29831.39284742 -29534.41443787
entropy T*S EENTRO = -0.00435573
eigenvalues EBANDS = -1504.50055063
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59920149 eV
energy without entropy = -385.59484575 energy(sigma->0) = -385.59774958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.4030187E-02 (-0.1377848E-02)
number of electron 209.0000014 magnetization
augmentation part 2.3284479 magnetization
Broyden mixing:
rms(total) = 0.18396E-01 rms(broyden)= 0.18390E-01
rms(prec ) = 0.27772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.3888 2.3888 1.0537 1.0537 1.0817 1.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43277.12263763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.74278362
PAW double counting = 29786.01152504 -29488.99477729
entropy T*S EENTRO = -0.00476842
eigenvalues EBANDS = -1488.27594378
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59517130 eV
energy without entropy = -385.59040288 energy(sigma->0) = -385.59358183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) : 0.1431309E-02 (-0.4265796E-03)
number of electron 209.0000014 magnetization
augmentation part 2.3256043 magnetization
Broyden mixing:
rms(total) = 0.11787E-01 rms(broyden)= 0.11785E-01
rms(prec ) = 0.19190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
2.6391 2.6391 0.9589 1.0834 1.0834 1.1385 1.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43284.88035986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.83520055
PAW double counting = 29757.05617236 -29460.02731402
entropy T*S EENTRO = -0.00454620
eigenvalues EBANDS = -1480.62153998
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59373999 eV
energy without entropy = -385.58919379 energy(sigma->0) = -385.59222459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) : 0.3023861E-03 (-0.1981289E-03)
number of electron 209.0000014 magnetization
augmentation part 2.3265545 magnetization
Broyden mixing:
rms(total) = 0.69902E-02 rms(broyden)= 0.69870E-02
rms(prec ) = 0.12525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
2.6674 2.6674 1.3454 1.2090 1.2090 0.9174 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43291.92220522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.89148821
PAW double counting = 29726.13669840 -29429.09334655
entropy T*S EENTRO = -0.00451032
eigenvalues EBANDS = -1473.65020930
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59343760 eV
energy without entropy = -385.58892729 energy(sigma->0) = -385.59193417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) :-0.1060034E-02 (-0.4991747E-04)
number of electron 209.0000014 magnetization
augmentation part 2.3257280 magnetization
Broyden mixing:
rms(total) = 0.45197E-02 rms(broyden)= 0.45190E-02
rms(prec ) = 0.88693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
3.1720 2.5364 2.0746 1.1476 1.1476 1.0921 1.0921 1.0124 0.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43295.93856736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.91822645
PAW double counting = 29719.00278871 -29421.95934000
entropy T*S EENTRO = -0.00456793
eigenvalues EBANDS = -1469.66168467
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59449764 eV
energy without entropy = -385.58992971 energy(sigma->0) = -385.59297500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1066815E-02 (-0.4445375E-04)
number of electron 209.0000014 magnetization
augmentation part 2.3259147 magnetization
Broyden mixing:
rms(total) = 0.29015E-02 rms(broyden)= 0.29011E-02
rms(prec ) = 0.54974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6240
3.8547 2.4352 2.4352 1.1727 1.1727 1.0843 1.0843 1.0604 1.0604 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43300.40688297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.93819548
PAW double counting = 29713.54691868 -29416.50113820
entropy T*S EENTRO = -0.00454047
eigenvalues EBANDS = -1465.21676412
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59556445 eV
energy without entropy = -385.59102398 energy(sigma->0) = -385.59405096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1179
total energy-change (2. order) :-0.1016386E-02 (-0.1665569E-04)
number of electron 209.0000014 magnetization
augmentation part 2.3259737 magnetization
Broyden mixing:
rms(total) = 0.20639E-02 rms(broyden)= 0.20637E-02
rms(prec ) = 0.35774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8099
5.2404 2.7945 2.5518 1.8936 1.1326 1.1326 1.0720 1.0720 0.8451 1.0873
1.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43302.88443876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.94322930
PAW double counting = 29714.69594927 -29417.64970893
entropy T*S EENTRO = -0.00453425
eigenvalues EBANDS = -1462.74572463
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59658084 eV
energy without entropy = -385.59204658 energy(sigma->0) = -385.59506942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1472821E-02 (-0.1530104E-04)
number of electron 209.0000014 magnetization
augmentation part 2.3259483 magnetization
Broyden mixing:
rms(total) = 0.11031E-02 rms(broyden)= 0.11027E-02
rms(prec ) = 0.16866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
5.9618 2.9236 2.3954 2.3954 1.1525 1.1525 1.1173 1.1173 1.1238 1.1238
0.9674 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43304.74038588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.94055949
PAW double counting = 29720.42395987 -29423.37796804
entropy T*S EENTRO = -0.00453712
eigenvalues EBANDS = -1460.88832915
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59805366 eV
energy without entropy = -385.59351654 energy(sigma->0) = -385.59654129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) :-0.6282928E-03 (-0.3759259E-05)
number of electron 209.0000014 magnetization
augmentation part 2.3258524 magnetization
Broyden mixing:
rms(total) = 0.67890E-03 rms(broyden)= 0.67871E-03
rms(prec ) = 0.10228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9264
6.8403 3.3519 2.4768 2.3824 1.5709 1.1460 1.1460 1.0640 1.0640 1.1347
1.1347 0.8659 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43305.03804017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.93968229
PAW double counting = 29719.01478214 -29421.96821972
entropy T*S EENTRO = -0.00452664
eigenvalues EBANDS = -1460.59100703
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59868195 eV
energy without entropy = -385.59415532 energy(sigma->0) = -385.59717307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) :-0.4122539E-03 (-0.2770093E-05)
number of electron 209.0000014 magnetization
augmentation part 2.3258420 magnetization
Broyden mixing:
rms(total) = 0.50241E-03 rms(broyden)= 0.50229E-03
rms(prec ) = 0.62922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9672
7.2507 3.7963 2.4888 2.4888 1.9998 1.1310 1.1310 1.1017 1.1017 1.1234
1.1234 0.8593 0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43305.12784474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.93877878
PAW double counting = 29719.99570827 -29422.94958621
entropy T*S EENTRO = -0.00453051
eigenvalues EBANDS = -1460.50026696
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59909421 eV
energy without entropy = -385.59456370 energy(sigma->0) = -385.59758404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.1411320E-03 (-0.7857441E-06)
number of electron 209.0000014 magnetization
augmentation part 2.3258573 magnetization
Broyden mixing:
rms(total) = 0.24843E-03 rms(broyden)= 0.24837E-03
rms(prec ) = 0.32250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0552
8.1311 4.4069 2.8246 2.5682 2.0770 1.1654 1.1654 1.2634 1.1586 1.1586
1.0985 1.0985 0.9498 0.8810 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43305.14004821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.93850914
PAW double counting = 29718.83469280 -29421.78849711
entropy T*S EENTRO = -0.00453254
eigenvalues EBANDS = -1460.48800658
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59923534 eV
energy without entropy = -385.59470280 energy(sigma->0) = -385.59772449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.6787375E-04 (-0.5522970E-06)
number of electron 209.0000014 magnetization
augmentation part 2.3258662 magnetization
Broyden mixing:
rms(total) = 0.18927E-03 rms(broyden)= 0.18916E-03
rms(prec ) = 0.22136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0114
8.1078 4.5448 2.6467 2.6467 2.1675 1.5822 1.1109 1.1109 1.1481 1.1481
1.0922 1.0922 1.0139 1.0139 0.8537 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43305.15731584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.93870362
PAW double counting = 29718.45293923 -29421.40673376
entropy T*S EENTRO = -0.00452994
eigenvalues EBANDS = -1460.47101369
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59930321 eV
energy without entropy = -385.59477327 energy(sigma->0) = -385.59779323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.1274393E-04 (-0.1038863E-06)
number of electron 209.0000014 magnetization
augmentation part 2.3258744 magnetization
Broyden mixing:
rms(total) = 0.13905E-03 rms(broyden)= 0.13904E-03
rms(prec ) = 0.16334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0157
8.2389 4.5632 2.7282 2.7282 2.1339 2.1339 1.2142 1.2142 1.1421 1.1421
1.0737 1.0737 1.0999 1.0999 0.8907 0.8907 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43305.16884126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.93867459
PAW double counting = 29718.75198908 -29421.70586787
entropy T*S EENTRO = -0.00453016
eigenvalues EBANDS = -1460.45938751
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59931596 eV
energy without entropy = -385.59478580 energy(sigma->0) = -385.59780590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.1041088E-04 (-0.8155373E-07)
number of electron 209.0000014 magnetization
augmentation part 2.3258701 magnetization
Broyden mixing:
rms(total) = 0.61075E-04 rms(broyden)= 0.61052E-04
rms(prec ) = 0.81549E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0280
8.4261 4.8873 3.0055 2.5156 2.1481 2.1481 1.2961 1.2961 1.1520 1.1520
1.3136 1.3136 1.0919 1.0919 0.8597 0.9555 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43305.18973942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.93880965
PAW double counting = 29718.69592127 -29421.64978727
entropy T*S EENTRO = -0.00453096
eigenvalues EBANDS = -1460.43864680
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59932637 eV
energy without entropy = -385.59479541 energy(sigma->0) = -385.59781605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3517558E-05 (-0.2890640E-07)
number of electron 209.0000014 magnetization
augmentation part 2.3258701 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 35098.22792093
-Hartree energ DENC = -43305.20053397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.93889912
PAW double counting = 29718.75337908 -29421.70726049
entropy T*S EENTRO = -0.00453103
eigenvalues EBANDS = -1460.42792975
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59932988 eV
energy without entropy = -385.59479886 energy(sigma->0) = -385.59781954
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -67.9608 2 -68.0501 3 -67.8479 4 -67.7465 5 -67.7450
6 -67.7410 7 -67.5798 8 -67.6114 9 -67.5804 10 -67.6111
11 -67.6113 12 -67.5799 13 -67.5173 14 -67.5206 15 -67.5124
16 -67.6119 17 -67.7215 18 -67.5837 19 -67.4119 20 -67.4634
21 -67.3336 22 -67.2787 23 -67.8629 24 -67.3675 25 -88.7842
26 -89.4851 27 -89.3517 28 -88.7220 29 -88.7214 30 -88.7229
31 -89.0066 32 -89.0894 33 -89.0668 34 -88.9832 35 -88.9924
36 -89.0083 37 -88.9798 38 -88.9925 39 -88.9911 40 -88.9105
41 -89.0579 42 -89.0675 43 -88.0880 44 -38.8374 45 -38.7229
46 -38.6888 47 -38.8338 48 -38.8329 49 -38.8292 50 -35.5818
51 -35.5799 52 -35.5815 53 -35.3156 54 -35.3635 55 -35.5133
56 -34.8433
E-fermi : 1.1005 XC(G=0): -5.8672 alpha+bet : -6.4256
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.8650 2.00000
2 -17.2879 2.00000
3 -16.5170 2.00000
4 -16.4916 2.00000
5 -16.4731 2.00000
6 -16.1751 2.00000
7 -16.1589 2.00000
8 -15.8500 2.00000
9 -15.7395 2.00000
10 -15.7340 2.00000
11 -15.6821 2.00000
12 -15.6526 2.00000
13 -15.6011 2.00000
14 -15.5099 2.00000
15 -15.1606 2.00000
16 -15.1482 2.00000
17 -15.1465 2.00000
18 -15.1203 2.00000
19 -14.8272 2.00000
20 -14.7329 2.00000
21 -14.5600 2.00000
22 -14.4831 2.00000
23 -14.4130 2.00000
24 -14.3064 2.00000
25 -9.0082 2.00000
26 -9.0023 2.00000
27 -8.9306 2.00000
28 -8.8895 2.00000
29 -8.3635 2.00000
30 -8.3331 2.00000
31 -8.1281 2.00000
32 -8.0909 2.00000
33 -7.8577 2.00000
34 -7.8145 2.00000
35 -7.7401 2.00000
36 -7.6400 2.00000
37 -7.4239 2.00000
38 -7.3556 2.00000
39 -7.2718 2.00000
40 -7.2565 2.00000
41 -7.2399 2.00000
42 -7.0332 2.00000
43 -6.5322 2.00000
44 -6.4235 2.00000
45 -6.1872 2.00000
46 -6.1801 2.00000
47 -6.1288 2.00000
48 -6.1083 2.00000
49 -5.6694 2.00000
50 -5.5884 2.00000
51 -5.5829 2.00000
52 -5.4633 2.00000
53 -5.4009 2.00000
54 -5.3801 2.00000
55 -5.3569 2.00000
56 -5.2054 2.00000
57 -5.1977 2.00000
58 -5.1745 2.00000
59 -5.1604 2.00000
60 -4.8382 2.00000
61 -4.8262 2.00000
62 -4.7570 2.00000
63 -4.6664 2.00000
64 -4.6567 2.00000
65 -4.4538 2.00000
66 -4.4296 2.00000
67 -4.1470 2.00000
68 -4.1025 2.00000
69 -4.0726 2.00000
70 -3.7274 2.00000
71 -3.7205 2.00000
72 -3.5177 2.00000
73 -3.5058 2.00000
74 -3.4753 2.00000
75 -3.3734 2.00000
76 -3.1588 2.00000
77 -3.1101 2.00000
78 -3.1072 2.00000
79 -2.9625 2.00000
80 -2.9289 2.00000
81 -2.7873 2.00000
82 -2.6719 2.00000
83 -2.3238 2.00000
84 -2.1347 2.00000
85 -1.9309 2.00000
86 -1.8922 2.00000
87 -1.7108 2.00000
88 -1.5426 2.00000
89 -1.5310 2.00000
90 -1.5029 2.00000
91 -1.4985 2.00000
92 -1.4252 2.00000
93 -1.4080 2.00000
94 -1.3661 2.00000
95 -1.2928 2.00000
96 -1.2700 2.00000
97 -1.2317 2.00000
98 -1.2227 2.00000
99 -1.0766 2.00000
100 -1.0264 2.00000
101 -0.8592 2.00000
102 -0.4434 2.00000
103 -0.1830 2.00000
104 -0.1176 2.00000
105 0.9728 1.87315
106 2.4953 -0.00000
107 3.0458 -0.00000
108 3.9181 -0.00000
109 4.4760 -0.00000
110 4.6201 -0.00000
111 4.8449 -0.00000
112 4.9638 -0.00000
113 5.0238 -0.00000
114 5.0682 -0.00000
115 5.2171 -0.00000
116 5.2650 -0.00000
117 5.3674 -0.00000
118 5.4175 -0.00000
119 5.5375 -0.00000
120 5.6061 -0.00000
121 5.6797 -0.00000
122 5.7362 -0.00000
123 5.8187 -0.00000
124 5.8929 -0.00000
125 5.9494 -0.00000
126 6.0908 -0.00000
127 6.1238 -0.00000
128 6.2435 -0.00000
129 6.3407 -0.00000
130 6.3824 -0.00000
131 6.4311 0.00000
132 6.6265 0.00000
133 6.7189 0.00000
134 6.8732 0.00000
135 7.0458 0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -17.4244 2.00000
2 -17.2797 2.00000
3 -16.9221 2.00000
4 -16.7451 2.00000
5 -16.6549 2.00000
6 -16.3480 2.00000
7 -16.2410 2.00000
8 -16.1401 2.00000
9 -16.0033 2.00000
10 -15.9298 2.00000
11 -15.5546 2.00000
12 -15.4930 2.00000
13 -15.3343 2.00000
14 -15.1833 2.00000
15 -15.1252 2.00000
16 -15.0656 2.00000
17 -14.8171 2.00000
18 -14.7642 2.00000
19 -14.6438 2.00000
20 -14.6137 2.00000
21 -14.5504 2.00000
22 -14.5375 2.00000
23 -14.4806 2.00000
24 -14.4581 2.00000
25 -9.2396 2.00000
26 -9.0468 2.00000
27 -8.9440 2.00000
28 -8.8323 2.00000
29 -8.6089 2.00000
30 -8.5426 2.00000
31 -8.4995 2.00000
32 -8.2615 2.00000
33 -8.0656 2.00000
34 -7.9240 2.00000
35 -7.7597 2.00000
36 -7.6096 2.00000
37 -7.5673 2.00000
38 -7.4453 2.00000
39 -7.1846 2.00000
40 -7.1566 2.00000
41 -6.9776 2.00000
42 -6.8383 2.00000
43 -6.7341 2.00000
44 -6.4693 2.00000
45 -6.4331 2.00000
46 -6.2945 2.00000
47 -6.0079 2.00000
48 -5.9139 2.00000
49 -5.7621 2.00000
50 -5.7106 2.00000
51 -5.6206 2.00000
52 -5.3372 2.00000
53 -5.3144 2.00000
54 -5.2025 2.00000
55 -5.1157 2.00000
56 -5.1029 2.00000
57 -4.9917 2.00000
58 -4.9333 2.00000
59 -4.8752 2.00000
60 -4.7704 2.00000
61 -4.7332 2.00000
62 -4.6287 2.00000
63 -4.5965 2.00000
64 -4.4435 2.00000
65 -4.4061 2.00000
66 -4.3359 2.00000
67 -4.2135 2.00000
68 -4.0766 2.00000
69 -4.0093 2.00000
70 -3.8450 2.00000
71 -3.7419 2.00000
72 -3.5943 2.00000
73 -3.5226 2.00000
74 -3.4057 2.00000
75 -3.2321 2.00000
76 -3.0548 2.00000
77 -3.0200 2.00000
78 -2.9285 2.00000
79 -2.8342 2.00000
80 -2.7688 2.00000
81 -2.7089 2.00000
82 -2.5815 2.00000
83 -2.3506 2.00000
84 -2.3103 2.00000
85 -2.2024 2.00000
86 -2.1538 2.00000
87 -1.9616 2.00000
88 -1.8354 2.00000
89 -1.7237 2.00000
90 -1.6702 2.00000
91 -1.6104 2.00000
92 -1.5499 2.00000
93 -1.4763 2.00000
94 -1.3479 2.00000
95 -1.2769 2.00000
96 -1.1662 2.00000
97 -1.0996 2.00000
98 -1.0417 2.00000
99 -0.9064 2.00000
100 -0.8423 2.00000
101 -0.7787 2.00000
102 -0.6521 2.00000
103 -0.5501 2.00000
104 -0.1817 2.00000
105 1.2342 0.10326
106 2.5877 -0.00000
107 3.1230 -0.00000
108 4.1566 -0.00000
109 4.4867 -0.00000
110 4.6675 -0.00000
111 4.6863 -0.00000
112 4.9141 -0.00000
113 5.0272 -0.00000
114 5.2831 -0.00000
115 5.2898 -0.00000
116 5.3312 -0.00000
117 5.4485 -0.00000
118 5.5680 -0.00000
119 5.6329 -0.00000
120 5.6773 -0.00000
121 5.7342 -0.00000
122 5.7891 -0.00000
123 5.8566 -0.00000
124 5.9325 -0.00000
125 6.0106 -0.00000
126 6.0947 -0.00000
127 6.1349 -0.00000
128 6.2173 -0.00000
129 6.2766 -0.00000
130 6.3085 -0.00000
131 6.3546 -0.00000
132 6.3975 -0.00000
133 6.4596 0.00000
134 6.5906 0.00000
135 6.7016 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -17.4347 2.00000
2 -17.2725 2.00000
3 -16.9163 2.00000
4 -16.7604 2.00000
5 -16.6390 2.00000
6 -16.3436 2.00000
7 -16.2332 2.00000
8 -16.1254 2.00000
9 -16.0358 2.00000
10 -15.9280 2.00000
11 -15.5434 2.00000
12 -15.4812 2.00000
13 -15.3380 2.00000
14 -15.1938 2.00000
15 -15.1278 2.00000
16 -15.0842 2.00000
17 -14.8283 2.00000
18 -14.7679 2.00000
19 -14.6320 2.00000
20 -14.5995 2.00000
21 -14.5674 2.00000
22 -14.5368 2.00000
23 -14.4664 2.00000
24 -14.4561 2.00000
25 -9.2353 2.00000
26 -9.0457 2.00000
27 -8.9323 2.00000
28 -8.8278 2.00000
29 -8.5901 2.00000
30 -8.5348 2.00000
31 -8.5209 2.00000
32 -8.2965 2.00000
33 -8.0455 2.00000
34 -7.9047 2.00000
35 -7.7799 2.00000
36 -7.6232 2.00000
37 -7.5799 2.00000
38 -7.4168 2.00000
39 -7.1564 2.00000
40 -7.1523 2.00000
41 -6.9891 2.00000
42 -6.8339 2.00000
43 -6.7478 2.00000
44 -6.4565 2.00000
45 -6.4291 2.00000
46 -6.2687 2.00000
47 -6.0107 2.00000
48 -5.9370 2.00000
49 -5.7919 2.00000
50 -5.7397 2.00000
51 -5.6492 2.00000
52 -5.3582 2.00000
53 -5.3145 2.00000
54 -5.2002 2.00000
55 -5.1271 2.00000
56 -5.0980 2.00000
57 -5.0336 2.00000
58 -4.9298 2.00000
59 -4.9090 2.00000
60 -4.7550 2.00000
61 -4.6975 2.00000
62 -4.6084 2.00000
63 -4.5899 2.00000
64 -4.4160 2.00000
65 -4.3733 2.00000
66 -4.3306 2.00000
67 -4.2042 2.00000
68 -4.0357 2.00000
69 -4.0147 2.00000
70 -3.8445 2.00000
71 -3.7261 2.00000
72 -3.6107 2.00000
73 -3.5433 2.00000
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--------------------------------------------------------------------------------------------------------
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
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15.905 19.085 0.000 -0.001 0.002 -0.001 -0.003 0.008
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total augmentation occupancy for first ion, spin component: 1
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0.128 -0.080 0.070 0.101 -0.286 -0.020 -0.027 0.047
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 135.94927 135.94927 135.94927
Ewald 39608.72306 39605.60969-44116.13868 1.87158 -9.07055 -25.95973
Hartree 41590.20018 41609.81078-39894.76840 5.19998 -16.44393 -12.01585
E(xc) -822.27154 -822.24316 -822.04895 0.03766 0.05376 -0.15466
Local -83899.23676-83924.41255 81372.30762 -5.86232 29.43541 34.92839
n-local 307.87941 306.00850 317.20077 -1.38721 0.53079 1.18843
augment -70.37154 -70.07631 -72.29595 0.14350 -0.05324 -0.05012
Kinetic 3148.85543 3155.04286 3054.41542 1.31844 -6.14822 1.91996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.2724918 -4.3109269 -25.3789040 1.3216153 -1.6959850 -0.1435826
in kB -0.4006831 -6.3389640 -37.3181831 1.9433574 -2.4938461 -0.2111297
external PRESSURE = -14.6859434 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1089.59
direct lattice vectors reciprocal lattice vectors
7.610030000 0.000000000 0.000000000 0.131405527 0.075867016 0.000000000
-3.805015000 6.590479300 0.000000000 0.000000000 0.151734032 0.000000000
0.000000000 0.000000000 21.724990000 0.000000000 0.000000000 0.046029941
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23627 0.17299 13.85508 -0.048263 0.554019 -0.015375
4.87065 4.49194 13.84486 -0.306219 -0.373845 0.770585
1.36955 2.00337 13.79890 -0.367372 0.868908 0.951873
-1.44380 6.45333 6.58988 0.008312 -0.020448 0.037742
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2.51368 4.64137 6.59076 -0.018012 0.001901 0.029204
5.23655 0.25543 10.95879 -0.012158 -0.019334 0.053688
4.81396 4.41459 10.96012 -0.048660 0.002202 -0.040724
1.41215 1.96036 10.95210 -0.068563 0.068697 -0.020302
-1.40734 6.36860 9.46778 0.020025 -0.043859 0.133530
-0.97678 2.19573 9.46786 -0.013318 0.011750 -0.000986
2.42172 4.65497 9.46870 -0.006060 0.027002 0.045708
5.19998 0.23432 8.03781 0.014136 -0.006221 0.058426
4.83647 4.39362 8.03773 0.011602 0.021703 0.062360
1.41632 1.99933 8.03695 -0.017164 -0.015144 0.043794
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2.43150 4.65422 12.39418 0.004957 0.017773 -0.149008
0.01251 4.40583 7.85664 -0.007031 -0.000475 0.048880
3.82391 2.21652 12.56005 0.077434 0.103039 0.037854
0.01532 4.40884 10.94810 0.071441 -0.114767 -0.068327
3.81768 2.20970 9.49012 0.005871 0.011939 0.004460
0.01940 4.47624 14.08571 -0.386993 -0.664037 0.209461
3.81774 2.20832 6.37130 -0.001770 0.000155 0.032884
1.69073 5.05738 13.93982 -0.203083 -0.131001 -0.193268
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2.20737 1.57907 6.54220 -0.008986 0.010711 -0.072979
5.16779 1.12838 6.54253 -0.005173 -0.007462 -0.072101
4.07768 3.91741 6.54308 0.003595 0.004511 -0.074850
1.60074 5.11487 10.93716 -0.008725 -0.004078 0.123587
-1.38488 5.42328 10.93273 0.047835 0.259390 0.631551
-0.17253 2.68191 10.92854 0.182720 0.109354 0.175678
2.22967 1.51087 9.48982 0.070666 0.019477 -0.154485
5.21673 1.18380 9.49017 -0.058977 0.044101 -0.085896
4.00641 3.93425 9.49049 -0.011595 -0.037228 -0.038814
1.60628 5.10148 7.98890 0.006806 0.007958 -0.055471
-1.38687 5.43819 7.98860 0.004402 -0.024343 -0.093176
-0.18169 2.67785 7.98823 0.029713 0.007907 -0.098180
2.22989 1.52485 12.43083 0.499021 -0.373999 -0.743024
5.22010 1.18497 12.44260 0.009098 -0.062249 -0.078237
4.00894 3.94681 12.43830 0.076807 -0.029305 -0.009794
-0.85177 1.82963 16.70589 -0.224978 0.010107 -1.195296
4.68055 0.56812 14.62133 0.170136 0.013421 0.042004
4.56773 4.01601 14.71410 0.139035 0.205018 -0.396818
1.94795 2.21101 14.63138 -0.214223 -0.279379 -0.385800
-1.14573 5.98567 5.73364 0.005644 0.006245 0.003902
-0.77848 2.61288 5.73364 -0.006978 0.002469 0.003923
1.95713 4.60841 5.73652 0.002774 -0.005214 -0.003926
1.39287 2.03286 5.38185 0.011170 -0.003629 0.012241
5.18272 0.19548 5.38297 -0.003357 0.011193 0.011761
4.87808 4.39628 5.38321 -0.007367 -0.007473 0.012196
5.28239 2.06774 16.66804 -0.190883 0.123849 0.145331
6.84345 0.40836 17.29194 0.211293 0.476424 -0.558558
-0.28131 2.73887 17.76036 0.064239 0.052906 -0.240977
1.93263 0.16852 15.74942 0.974035 -1.555060 -2.223727
-----------------------------------------------------------------------------------
total drift: 0.013877 -0.001166 -0.010737
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -385.5993298847 eV
energy without entropy= -385.5947988553 energy(sigma->0) = -385.59781954
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.9 %
volume of typ 2: 10.0 %
volume of typ 3: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.974 2.218 0.010 3.202
2 0.973 2.216 0.009 3.198
3 0.976 2.239 0.010 3.225
4 0.967 2.240 0.010 3.217
5 0.967 2.240 0.010 3.217
6 0.967 2.240 0.010 3.217
7 0.970 2.220 0.006 3.196
8 0.970 2.220 0.006 3.196
9 0.970 2.222 0.006 3.199
10 0.970 2.218 0.006 3.194
11 0.970 2.220 0.006 3.196
12 0.970 2.217 0.006 3.193
13 0.971 2.224 0.006 3.201
14 0.971 2.224 0.006 3.201
15 0.971 2.224 0.006 3.201
16 0.971 2.194 0.006 3.170
17 0.972 2.201 0.006 3.179
18 0.976 2.209 0.006 3.192
19 0.973 2.213 0.006 3.193
20 0.974 2.215 0.006 3.195
21 0.972 2.230 0.006 3.209
22 0.972 2.230 0.006 3.209
23 0.988 2.141 0.007 3.135
24 0.976 2.216 0.007 3.198
25 0.705 0.888 0.241 1.833
26 0.662 0.862 0.254 1.778
27 0.668 0.859 0.240 1.767
28 0.669 0.974 0.307 1.949
29 0.669 0.974 0.307 1.949
30 0.669 0.974 0.307 1.949
31 0.652 0.962 0.361 1.975
32 0.649 0.955 0.357 1.961
33 0.651 0.963 0.363 1.976
34 0.652 0.968 0.366 1.986
35 0.651 0.967 0.365 1.983
36 0.651 0.964 0.363 1.978
37 0.651 0.963 0.360 1.973
38 0.651 0.963 0.360 1.973
39 0.651 0.963 0.360 1.973
40 0.656 0.983 0.374 2.013
41 0.651 0.961 0.357 1.969
42 0.651 0.962 0.359 1.971
43 0.708 0.920 0.075 1.703
44 0.157 0.004 0.000 0.161
45 0.154 0.004 0.000 0.158
46 0.154 0.004 0.000 0.158
47 0.159 0.004 0.000 0.163
48 0.159 0.004 0.000 0.163
49 0.159 0.004 0.000 0.163
50 0.154 0.001 0.000 0.154
51 0.154 0.001 0.000 0.154
52 0.154 0.001 0.000 0.154
53 0.149 0.001 0.000 0.150
54 0.142 0.001 0.000 0.142
55 0.146 0.001 0.000 0.146
56 0.110 0.000 0.000 0.110
--------------------------------------------------
tot 37.85 71.28 6.25 115.37
total amount of memory used by VASP MPI-rank0 152053. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10084. kBytes
fftplans : 16448. kBytes
grid : 37004. kBytes
one-center: 172. kBytes
wavefun : 58345. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 197.730
User time (sec): 163.041
System time (sec): 34.689
Elapsed time (sec): 198.397
Maximum memory used (kb): 633936.
Average memory used (kb): N/A
Minor page faults: 185453
Major page faults: 0
Voluntary context switches: 12648