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 09:05:47
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 0.708 0.032 0.635- 44 1.03 41 1.72 25 1.77
2 0.981 0.674 0.633- 45 1.03 42 1.73 26 1.76
3 0.323 0.302 0.633- 46 1.03 27 1.68 40 1.76
4 0.298 0.978 0.299- 47 1.02 28 1.72 38 1.73
5 0.024 0.321 0.299- 48 1.02 29 1.72 39 1.73
6 0.681 0.703 0.299- 49 1.02 30 1.72 37 1.73
7 0.708 0.039 0.501- 35 1.74 31 1.74 41 1.75
8 0.966 0.668 0.501- 32 1.74 36 1.75 42 1.75
9 0.333 0.297 0.501- 33 1.73 34 1.74 40 1.75
10 0.297 0.965 0.432- 34 1.74 38 1.75 32 1.75
11 0.037 0.332 0.432- 33 1.73 35 1.74 39 1.75
12 0.670 0.705 0.432- 36 1.74 37 1.75 31 1.76
13 0.700 0.034 0.366- 35 1.74 37 1.74 29 1.74
14 0.967 0.666 0.366- 36 1.74 38 1.74 30 1.74
15 0.336 0.302 0.366- 34 1.74 39 1.74 28 1.74
16 0.301 0.967 0.566- 40 1.71 32 1.73 26 1.80
17 0.036 0.337 0.566- 27 1.69 41 1.75 33 1.76
18 0.673 0.708 0.567- 31 1.72 42 1.73 25 1.80
19 0.334 0.667 0.358- 39 1.74 38 1.74 37 1.74
20 0.668 0.336 0.575- 40 1.74 41 1.74 42 1.75
21 0.336 0.668 0.501- 33 1.73 32 1.74 31 1.74
22 0.668 0.334 0.433- 36 1.73 35 1.73 34 1.73
23 0.341 0.675 0.647- 27 1.67 26 1.82 25 1.87
24 0.668 0.334 0.289- 30 1.74 29 1.74 28 1.74
25 0.619 0.769 0.643- 1 1.77 18 1.80 23 1.87
26 0.242 0.848 0.641- 2 1.76 16 1.80 23 1.82
27 0.201 0.433 0.626- 23 1.67 3 1.68 17 1.69
28 0.408 0.238 0.297- 50 1.49 4 1.72 24 1.74 15 1.74
29 0.763 0.170 0.297- 51 1.49 5 1.72 24 1.74 13 1.74
30 0.832 0.593 0.297- 52 1.49 6 1.72 24 1.74 14 1.74
31 0.600 0.776 0.501- 18 1.72 21 1.74 7 1.74 12 1.76
32 0.228 0.823 0.500- 16 1.73 8 1.74 21 1.74 10 1.75
33 0.182 0.408 0.498- 21 1.73 11 1.73 9 1.73 17 1.76
34 0.406 0.228 0.433- 22 1.73 15 1.74 10 1.74 9 1.74
35 0.774 0.178 0.433- 22 1.73 13 1.74 11 1.74 7 1.74
36 0.823 0.596 0.433- 22 1.73 14 1.74 12 1.74 8 1.75
37 0.597 0.773 0.364- 6 1.73 13 1.74 19 1.74 12 1.75
38 0.229 0.824 0.364- 4 1.73 14 1.74 19 1.74 10 1.75
39 0.178 0.405 0.364- 5 1.73 15 1.74 19 1.74 11 1.75
40 0.406 0.225 0.568- 16 1.71 20 1.74 9 1.75 3 1.76
41 0.772 0.178 0.569- 1 1.72 20 1.74 7 1.75 17 1.75
42 0.826 0.600 0.569- 2 1.73 18 1.73 20 1.75 8 1.75
43 0.051 0.235 0.811- 54 1.46 55 1.49 53 1.57
44 0.663 0.090 0.670- 1 1.03
45 0.902 0.616 0.674- 2 1.03
46 0.424 0.344 0.669- 3 1.03
47 0.302 0.907 0.260- 4 1.02
48 0.094 0.395 0.260- 5 1.02
49 0.605 0.698 0.260- 6 1.02
50 0.336 0.307 0.244- 28 1.49
51 0.694 0.029 0.244- 29 1.49
52 0.973 0.666 0.244- 30 1.49
53 0.890 0.294 0.789- 43 1.57
54 0.926 0.048 0.846- 43 1.46
55 0.189 0.402 0.853- 43 1.49
56 0.206 0.108 0.768-
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)
0.707622010 0.032290860 0.634757190
0.981423530 0.674002470 0.633121510
0.322994280 0.301595180 0.633009860
0.298361050 0.978054260 0.299350710
0.023608770 0.320630720 0.299360320
0.680928330 0.703118410 0.299391300
0.707561000 0.039150220 0.500969140
0.965890680 0.668033320 0.500649140
0.332663370 0.296854300 0.500541310
0.296723470 0.965197020 0.431820240
0.036718720 0.332030760 0.431823860
0.669875980 0.705181030 0.431862510
0.699573160 0.034418350 0.365998950
0.967358740 0.665525610 0.365995110
0.336285660 0.302230910 0.365959170
0.300797060 0.966995880 0.566470890
0.035671130 0.337189120 0.565970480
0.673026010 0.708131780 0.567327430
0.334390670 0.667377840 0.357659680
0.667907260 0.336254270 0.574587490
0.336275530 0.668132280 0.500673260
0.667797710 0.334150460 0.432848470
0.340815320 0.675459170 0.646979240
0.667701250 0.333941740 0.289289600
0.618736320 0.769141650 0.642645820
0.242144340 0.848402960 0.640879700
0.200683390 0.433067070 0.625595450
0.408349610 0.238463030 0.297156210
0.763172010 0.170077180 0.297171010
0.831521540 0.593267730 0.297196740
0.599524790 0.775843640 0.500549080
0.228458860 0.823308820 0.500006580
0.181735780 0.407923310 0.498039530
0.406105730 0.228114100 0.432834960
0.773807390 0.178486040 0.432850970
0.823434190 0.595823990 0.432865820
0.596597720 0.772932690 0.363747610
0.228827140 0.824023000 0.363733640
0.177774370 0.405184760 0.363716650
0.406226190 0.225430040 0.567950370
0.772036950 0.178307120 0.569314660
0.825588210 0.599748510 0.569204110
0.051121260 0.234747290 0.810902690
0.662679900 0.089954370 0.670185930
0.902124740 0.615510550 0.673687000
0.424369480 0.344491650 0.669008220
0.302048660 0.907093580 0.259938260
0.094424100 0.395326920 0.259938230
0.605293820 0.698116620 0.260070490
0.335747880 0.307317860 0.243745170
0.694358730 0.028525160 0.243796850
0.973028550 0.665928890 0.243807580
0.890028960 0.293635090 0.789030400
0.926199390 0.047627100 0.845554370
0.188875590 0.401717130 0.852939520
0.205821490 0.108302120 0.767900240
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)
0.70762201 0.03229086 0.63475719
0.98142353 0.67400247 0.63312151
0.32299428 0.30159518 0.63300986
0.29836105 0.97805426 0.29935071
0.02360877 0.32063072 0.29936032
0.68092833 0.70311841 0.29939130
0.70756100 0.03915022 0.50096914
0.96589068 0.66803332 0.50064914
0.33266337 0.29685430 0.50054131
0.29672347 0.96519702 0.43182024
0.03671872 0.33203076 0.43182386
0.66987598 0.70518103 0.43186251
0.69957316 0.03441835 0.36599895
0.96735874 0.66552561 0.36599511
0.33628566 0.30223091 0.36595917
0.30079706 0.96699588 0.56647089
0.03567113 0.33718912 0.56597048
0.67302601 0.70813178 0.56732743
0.33439067 0.66737784 0.35765968
0.66790726 0.33625427 0.57458749
0.33627553 0.66813228 0.50067326
0.66779771 0.33415046 0.43284847
0.34081532 0.67545917 0.64697924
0.66770125 0.33394174 0.28928960
0.61873632 0.76914165 0.64264582
0.24214434 0.84840296 0.64087970
0.20068339 0.43306707 0.62559545
0.40834961 0.23846303 0.29715621
0.76317201 0.17007718 0.29717101
0.83152154 0.59326773 0.29719674
0.59952479 0.77584364 0.50054908
0.22845886 0.82330882 0.50000658
0.18173578 0.40792331 0.49803953
0.40610573 0.22811410 0.43283496
0.77380739 0.17848604 0.43285097
0.82343419 0.59582399 0.43286582
0.59659772 0.77293269 0.36374761
0.22882714 0.82402300 0.36373364
0.17777437 0.40518476 0.36371665
0.40622619 0.22543004 0.56795037
0.77203695 0.17830712 0.56931466
0.82558821 0.59974851 0.56920411
0.05112126 0.23474729 0.81090269
0.66267990 0.08995437 0.67018593
0.90212474 0.61551055 0.67368700
0.42436948 0.34449165 0.66900822
0.30204866 0.90709358 0.25993826
0.09442410 0.39532692 0.25993823
0.60529382 0.69811662 0.26007049
0.33574788 0.30731786 0.24374517
0.69435873 0.02852516 0.24379685
0.97302855 0.66592889 0.24380758
0.89002896 0.29363509 0.78903040
0.92619939 0.04762710 0.84555437
0.18887559 0.40171713 0.85293952
0.20582149 0.10830212 0.76790024
position of ions in cartesian coordinates (Angst):
5.26215752 0.21281224 13.79009361
4.90407300 4.44199933 13.75455847
1.31042198 1.98765679 13.75213288
-1.45097459 6.44584635 6.50339118
-1.04034125 2.11311012 6.50359996
2.50650892 4.63388733 6.50427300
5.23559326 0.25801871 10.88354956
4.80858025 4.40265977 10.87659756
1.40204316 1.95641212 10.87425495
-1.41451463 6.36111098 9.38129040
-0.98395146 2.18824185 9.38136904
2.41455191 4.64748098 9.38220871
5.19281040 0.22683342 7.95132353
4.82929410 4.38613276 7.95124010
1.40915082 1.99184656 7.95045931
-1.39035918 6.37296633 12.30657442
-1.01155129 2.22223792 12.29570302
2.42729608 4.66692784 12.32518274
0.00534034 4.39833984 7.77015297
3.80334174 2.21607681 12.48290747
0.01681352 4.40331196 10.87712157
3.81051309 2.20221169 9.40362868
0.02348254 4.45159968 14.05561752
3.81057321 2.20083612 6.28481367
1.78200644 5.06901212 13.96147401
-1.38546030 5.59138215 13.92310507
-0.12062008 2.85411956 13.59105490
2.20019738 1.57158566 6.45571569
5.16061567 1.12089013 6.45603722
4.07051125 3.90991869 6.45659620
1.61030495 5.11318145 10.87442376
-1.39412363 5.42599974 10.86263795
-0.16913958 2.68841013 10.81990381
2.22249922 1.50338125 9.40333518
5.20955539 1.17630855 9.40368299
3.99923967 3.92676567 9.40400561
1.59910607 5.09399689 7.90241319
-1.39403848 5.43070652 7.90210969
-0.18886580 2.67036177 7.90174058
2.23362881 1.48569201 12.33871611
5.19676308 1.17512938 12.36835530
4.00069897 3.95263014 12.36595360
-0.50418264 1.54709716 17.61685283
4.70073619 0.59284241 14.55978263
4.52316946 4.05650954 14.63584334
1.91866858 2.27036509 14.53419689
-1.15290531 5.97818146 5.64715610
-0.78565463 2.60539388 5.64715545
1.94995992 4.60092313 5.65002879
1.38570237 2.02537199 5.29536138
5.17555210 0.18799448 5.29648413
4.87090704 4.38879056 5.29671724
5.65586116 1.93519598 17.14167755
6.86718331 0.31388542 18.36966023
-0.09119080 2.64750843 18.53010254
1.15421652 0.71376288 16.68262503
--------------------------------------------------------------------------------------------------------
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 152046. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10077. 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 2904
Maximum index for augmentation-charges 1801 (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 : 1125
total energy-change (2. order) : 0.1350730E+04 (-0.7857694E+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 = 34120.48545321
-Hartree energ DENC = -41599.53069159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73614205
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = 0.01105656
eigenvalues EBANDS = -422.36625870
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1350.72975303 eV
energy without entropy = 1350.71869647 energy(sigma->0) = 1350.72606751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1467
total energy-change (2. order) :-0.1570358E+04 (-0.1524155E+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 = 34120.48545321
-Hartree energ DENC = -41599.53069159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73614205
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.02386986
eigenvalues EBANDS = -1992.68895969
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219.62787437 eV
energy without entropy = -219.60400451 energy(sigma->0) = -219.61991775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.2106838E+03 (-0.2093726E+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 = 34120.48545321
-Hartree energ DENC = -41599.53069159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73614205
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03687865
eigenvalues EBANDS = -2203.35971970
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.31164317 eV
energy without entropy = -430.27476452 energy(sigma->0) = -430.29935029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) :-0.8083813E+01 (-0.8060233E+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 = 34120.48545321
-Hartree energ DENC = -41599.53069159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73614205
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03514715
eigenvalues EBANDS = -2211.44526432
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.39545628 eV
energy without entropy = -438.36030914 energy(sigma->0) = -438.38374057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) :-0.2699526E+00 (-0.2697256E+00)
number of electron 209.0000012 magnetization
augmentation part 5.2352380 magnetization
Broyden mixing:
rms(total) = 0.50948E+01 rms(broyden)= 0.50930E+01
rms(prec ) = 0.53899E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -41599.53069159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73614205
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03520080
eigenvalues EBANDS = -2211.71516322
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.66540884 eV
energy without entropy = -438.63020804 energy(sigma->0) = -438.65367524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.5298255E+02 (-0.2113187E+02)
number of electron 209.0000003 magnetization
augmentation part 2.5448102 magnetization
Broyden mixing:
rms(total) = 0.23435E+01 rms(broyden)= 0.23426E+01
rms(prec ) = 0.23910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42040.51216186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.76118215
PAW double counting = 14162.98539972 -13862.33317746
entropy T*S EENTRO = 0.01820787
eigenvalues EBANDS = -1739.90849211
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.68286226 eV
energy without entropy = -385.70107013 energy(sigma->0) = -385.68893155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) : 0.7792832E+00 (-0.1865494E+01)
number of electron 209.0000004 magnetization
augmentation part 2.2137822 magnetization
Broyden mixing:
rms(total) = 0.11792E+01 rms(broyden)= 0.11790E+01
rms(prec ) = 0.12197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
1.2867 1.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42155.71134982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.55581106
PAW double counting = 22197.37237895 -21898.48470813
entropy T*S EENTRO = -0.01545366
eigenvalues EBANDS = -1627.92643689
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.90357908 eV
energy without entropy = -384.88812541 energy(sigma->0) = -384.89842785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.4608640E+00 (-0.8553448E+00)
number of electron 209.0000002 magnetization
augmentation part 2.2729100 magnetization
Broyden mixing:
rms(total) = 0.58771E+00 rms(broyden)= 0.58764E+00
rms(prec ) = 0.63446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
2.0120 1.1881 0.7624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42208.73494417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.48579907
PAW double counting = 26430.17289834 -26132.38540105
entropy T*S EENTRO = 0.01207437
eigenvalues EBANDS = -1575.29932106
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.44271507 eV
energy without entropy = -384.45478944 energy(sigma->0) = -384.44673986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.5350850E+00 (-0.1686044E+00)
number of electron 209.0000004 magnetization
augmentation part 2.2917190 magnetization
Broyden mixing:
rms(total) = 0.17301E+00 rms(broyden)= 0.17289E+00
rms(prec ) = 0.19232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
2.3860 1.0877 1.0877 0.6298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42254.05307582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.08800938
PAW double counting = 29049.03821135 -28751.89707630
entropy T*S EENTRO = -0.02932048
eigenvalues EBANDS = -1530.36055765
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.90763010 eV
energy without entropy = -383.87830961 energy(sigma->0) = -383.89785660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) : 0.2165280E-01 (-0.3474204E-01)
number of electron 209.0000003 magnetization
augmentation part 2.2780655 magnetization
Broyden mixing:
rms(total) = 0.10317E+00 rms(broyden)= 0.10311E+00
rms(prec ) = 0.12368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
2.2090 1.6312 1.0724 1.0724 0.5698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42283.72944274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.04739178
PAW double counting = 30031.82746784 -29734.90969415
entropy T*S EENTRO = -0.01961713
eigenvalues EBANDS = -1501.40826234
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.88597730 eV
energy without entropy = -383.86636017 energy(sigma->0) = -383.87943826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.2195413E-01 (-0.5297411E-01)
number of electron 209.0000004 magnetization
augmentation part 2.2721537 magnetization
Broyden mixing:
rms(total) = 0.13381E+00 rms(broyden)= 0.13370E+00
rms(prec ) = 0.16681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
2.1887 1.9615 1.0540 1.0540 0.7657 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42296.04140792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.21540849
PAW double counting = 29872.95258764 -29575.97496064
entropy T*S EENTRO = -0.02322734
eigenvalues EBANDS = -1489.34251109
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.90793143 eV
energy without entropy = -383.88470409 energy(sigma->0) = -383.90018898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1287
total energy-change (2. order) : 0.3589056E-01 (-0.2246846E-01)
number of electron 209.0000003 magnetization
augmentation part 2.2673609 magnetization
Broyden mixing:
rms(total) = 0.35229E-01 rms(broyden)= 0.35062E-01
rms(prec ) = 0.44732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
2.3866 2.3866 1.1518 1.1518 0.9769 0.7287 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42303.55024742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.31698309
PAW double counting = 29880.07744726 -29583.09240819
entropy T*S EENTRO = -0.02769458
eigenvalues EBANDS = -1481.90230047
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87204087 eV
energy without entropy = -383.84434629 energy(sigma->0) = -383.86280934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.2565738E-02 (-0.1404635E-02)
number of electron 209.0000003 magnetization
augmentation part 2.2722218 magnetization
Broyden mixing:
rms(total) = 0.12749E-01 rms(broyden)= 0.12744E-01
rms(prec ) = 0.19702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
2.6069 2.6069 1.1292 1.1292 1.0867 0.9810 0.7524 0.4349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42312.49205993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.38978075
PAW double counting = 29839.32182449 -29542.31761200
entropy T*S EENTRO = -0.02977544
eigenvalues EBANDS = -1473.04781244
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.86947513 eV
energy without entropy = -383.83969969 energy(sigma->0) = -383.85954998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1287
total energy-change (2. order) :-0.2827333E-04 (-0.2738427E-03)
number of electron 209.0000003 magnetization
augmentation part 2.2701046 magnetization
Broyden mixing:
rms(total) = 0.88851E-02 rms(broyden)= 0.88820E-02
rms(prec ) = 0.14423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
2.7517 2.7517 1.1333 1.1333 1.1120 1.1120 0.9213 0.7183 0.4333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42318.49790834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.45067705
PAW double counting = 29793.70228428 -29496.68857033
entropy T*S EENTRO = -0.02949395
eigenvalues EBANDS = -1467.11267154
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.86950340 eV
energy without entropy = -383.84000946 energy(sigma->0) = -383.85967209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.7688970E-03 (-0.6930285E-04)
number of electron 209.0000003 magnetization
augmentation part 2.2708204 magnetization
Broyden mixing:
rms(total) = 0.52423E-02 rms(broyden)= 0.52411E-02
rms(prec ) = 0.96999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
3.3277 2.5279 1.7585 1.0873 1.0873 1.0927 1.0927 0.8836 0.7465 0.4339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42322.20006694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.47038750
PAW double counting = 29770.59219513 -29473.57279970
entropy T*S EENTRO = -0.02970799
eigenvalues EBANDS = -1463.43645974
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87027230 eV
energy without entropy = -383.84056431 energy(sigma->0) = -383.86036964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) :-0.1490720E-02 (-0.4249241E-04)
number of electron 209.0000003 magnetization
augmentation part 2.2709998 magnetization
Broyden mixing:
rms(total) = 0.35387E-02 rms(broyden)= 0.35382E-02
rms(prec ) = 0.62408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
3.7156 2.4867 2.4867 1.1204 1.1204 1.0527 1.0527 1.0009 0.9446 0.7382
0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42326.36703922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.49556665
PAW double counting = 29766.66594024 -29469.64734550
entropy T*S EENTRO = -0.02970791
eigenvalues EBANDS = -1459.29535673
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87176302 eV
energy without entropy = -383.84205511 energy(sigma->0) = -383.86186038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.1300737E-02 (-0.2321316E-04)
number of electron 209.0000003 magnetization
augmentation part 2.2711235 magnetization
Broyden mixing:
rms(total) = 0.24773E-02 rms(broyden)= 0.24763E-02
rms(prec ) = 0.40063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
4.5161 2.5546 2.5546 1.7986 1.0957 1.0957 1.0991 1.0991 0.9605 0.9605
0.7345 0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42328.69916183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.50124132
PAW double counting = 29770.65491975 -29473.63705011
entropy T*S EENTRO = -0.02983984
eigenvalues EBANDS = -1456.96935248
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87306376 eV
energy without entropy = -383.84322392 energy(sigma->0) = -383.86311714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1457129E-02 (-0.1417852E-04)
number of electron 209.0000003 magnetization
augmentation part 2.2709190 magnetization
Broyden mixing:
rms(total) = 0.19296E-02 rms(broyden)= 0.19291E-02
rms(prec ) = 0.26585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6836
5.6193 2.9933 2.4467 2.2964 0.4338 1.1003 1.1003 1.0899 1.0899 0.7385
1.0535 1.0535 0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42330.50825885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.50365128
PAW double counting = 29775.61806115 -29478.59836588
entropy T*S EENTRO = -0.02989942
eigenvalues EBANDS = -1455.16588860
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87452089 eV
energy without entropy = -383.84462147 energy(sigma->0) = -383.86455441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) :-0.5691589E-03 (-0.4736471E-05)
number of electron 209.0000003 magnetization
augmentation part 2.2708153 magnetization
Broyden mixing:
rms(total) = 0.10879E-02 rms(broyden)= 0.10876E-02
rms(prec ) = 0.14351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
6.4529 3.0268 2.5696 2.1742 0.4338 1.1081 1.1081 1.2408 1.2408 1.0532
1.0532 0.7374 0.9676 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42330.96120276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.50196671
PAW double counting = 29776.76120844 -29479.74122862
entropy T*S EENTRO = -0.02984663
eigenvalues EBANDS = -1454.71216662
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87509005 eV
energy without entropy = -383.84524341 energy(sigma->0) = -383.86514117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) :-0.2428278E-03 (-0.3816227E-05)
number of electron 209.0000003 magnetization
augmentation part 2.2708729 magnetization
Broyden mixing:
rms(total) = 0.95401E-03 rms(broyden)= 0.95276E-03
rms(prec ) = 0.12283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7706
6.8941 3.4147 2.4841 2.1953 1.6719 0.4338 1.0931 1.0931 1.3597 1.1342
1.1342 1.1017 0.7358 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42331.06449340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.50129698
PAW double counting = 29776.08433063 -29479.06453781
entropy T*S EENTRO = -0.02974163
eigenvalues EBANDS = -1454.60836708
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87533287 eV
energy without entropy = -383.84559124 energy(sigma->0) = -383.86541900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.1809224E-03 (-0.1143011E-05)
number of electron 209.0000003 magnetization
augmentation part 2.2708698 magnetization
Broyden mixing:
rms(total) = 0.63236E-03 rms(broyden)= 0.63232E-03
rms(prec ) = 0.79823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8532
7.7481 3.7814 2.5890 2.5890 2.0872 0.4338 1.1055 1.1055 1.1866 1.1866
1.1343 1.1343 0.7367 1.0207 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42331.04818618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.50052713
PAW double counting = 29775.51710655 -29478.49752186
entropy T*S EENTRO = -0.02975318
eigenvalues EBANDS = -1454.62386569
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87551380 eV
energy without entropy = -383.84576061 energy(sigma->0) = -383.86559607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.5645492E-04 (-0.6106573E-06)
number of electron 209.0000003 magnetization
augmentation part 2.2708585 magnetization
Broyden mixing:
rms(total) = 0.21895E-03 rms(broyden)= 0.21855E-03
rms(prec ) = 0.26806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8603
7.9266 4.1411 2.6479 2.6479 1.9161 1.3518 1.3518 0.4338 1.0919 1.0919
1.1618 1.1618 1.0874 1.0874 0.7366 0.8944 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42331.05640143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.50076709
PAW double counting = 29774.85766315 -29477.83807310
entropy T*S EENTRO = -0.02978454
eigenvalues EBANDS = -1454.61592085
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87557025 eV
energy without entropy = -383.84578571 energy(sigma->0) = -383.86564207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1822736E-04 (-0.1811701E-06)
number of electron 209.0000003 magnetization
augmentation part 2.2708633 magnetization
Broyden mixing:
rms(total) = 0.12301E-03 rms(broyden)= 0.12268E-03
rms(prec ) = 0.14992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8870
8.1182 4.2831 2.7632 2.7632 1.9751 1.9751 0.4338 1.1020 1.1020 1.2210
1.2210 1.2579 1.1148 1.1148 0.7364 1.0005 0.8925 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42331.05565833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.50077493
PAW double counting = 29775.07693909 -29478.05738420
entropy T*S EENTRO = -0.02979784
eigenvalues EBANDS = -1454.61664157
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87558848 eV
energy without entropy = -383.84579064 energy(sigma->0) = -383.86565587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.8030707E-05 (-0.9198089E-07)
number of electron 209.0000003 magnetization
augmentation part 2.2708633 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34120.48545321
-Hartree energ DENC = -42331.06303485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.50076308
PAW double counting = 29774.99158496 -29477.97202414
entropy T*S EENTRO = -0.02980510
eigenvalues EBANDS = -1454.60925990
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87559651 eV
energy without entropy = -383.84579141 energy(sigma->0) = -383.86566148
--------------------------------------------------------------------------------------------------------
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 -67.7339 2 -67.7390 3 -68.4350 4 -67.7256 5 -67.7428
6 -67.7243 7 -67.5690 8 -67.4855 9 -67.6605 10 -67.5303
11 -67.6702 12 -67.5174 13 -67.5132 14 -67.4844 15 -67.5181
16 -67.3990 17 -68.0613 18 -67.3279 19 -67.4033 20 -67.4643
21 -67.3756 22 -67.2597 23 -67.9334 24 -67.3561 25 -88.2809
26 -88.3191 27 -89.7780 28 -88.7162 29 -88.7155 30 -88.7033
31 -88.9350 32 -88.9237 33 -89.1886 34 -89.0003 35 -89.0101
36 -88.9443 37 -88.9520 38 -88.9495 39 -89.0036 40 -89.1109
41 -89.0865 42 -88.8618 43 -88.5675 44 -38.5674 45 -38.4282
46 -38.9349 47 -38.8144 48 -38.8303 49 -38.8136 50 -35.5776
51 -35.5750 52 -35.5666 53 -35.7841 54 -35.5533 55 -35.8302
56 -35.0930
E-fermi : 1.2794 XC(G=0): -5.9497 alpha+bet : -6.4256
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.8733 2.00000
2 -17.3250 2.00000
3 -16.6004 2.00000
4 -16.4753 2.00000
5 -16.4138 2.00000
6 -16.1683 2.00000
7 -16.0603 2.00000
8 -15.9015 2.00000
9 -15.7869 2.00000
10 -15.7151 2.00000
11 -15.6007 2.00000
12 -15.5993 2.00000
13 -15.5481 2.00000
14 -15.5063 2.00000
15 -15.2633 2.00000
16 -15.1585 2.00000
17 -15.0688 2.00000
18 -14.9930 2.00000
19 -14.7978 2.00000
20 -14.6999 2.00000
21 -14.5429 2.00000
22 -14.4642 2.00000
23 -14.3942 2.00000
24 -14.2767 2.00000
25 -9.0366 2.00000
26 -8.9768 2.00000
27 -8.8849 2.00000
28 -8.8286 2.00000
29 -8.3630 2.00000
30 -8.2837 2.00000
31 -8.1457 2.00000
32 -8.0327 2.00000
33 -7.8422 2.00000
34 -7.8056 2.00000
35 -7.6997 2.00000
36 -7.6804 2.00000
37 -7.5553 2.00000
38 -7.3334 2.00000
39 -7.2344 2.00000
40 -7.2289 2.00000
41 -7.1837 2.00000
42 -7.0015 2.00000
43 -6.4781 2.00000
44 -6.3863 2.00000
45 -6.3036 2.00000
46 -6.1581 2.00000
47 -6.1284 2.00000
48 -5.8919 2.00000
49 -5.6625 2.00000
50 -5.5590 2.00000
51 -5.5422 2.00000
52 -5.4313 2.00000
53 -5.3874 2.00000
54 -5.3504 2.00000
55 -5.3104 2.00000
56 -5.2146 2.00000
57 -5.1715 2.00000
58 -5.1390 2.00000
59 -5.0326 2.00000
60 -4.8209 2.00000
61 -4.7750 2.00000
62 -4.6962 2.00000
63 -4.6403 2.00000
64 -4.6238 2.00000
65 -4.4333 2.00000
66 -4.3493 2.00000
67 -4.1002 2.00000
68 -4.0625 2.00000
69 -4.0039 2.00000
70 -3.7133 2.00000
71 -3.6949 2.00000
72 -3.5259 2.00000
73 -3.4393 2.00000
74 -3.4120 2.00000
75 -3.3627 2.00000
76 -3.2482 2.00000
77 -3.1270 2.00000
78 -3.0964 2.00000
79 -3.0901 2.00000
80 -3.0573 2.00000
81 -2.9538 2.00000
82 -2.6700 2.00000
83 -2.2768 2.00000
84 -2.1475 2.00000
85 -1.8879 2.00000
86 -1.7435 2.00000
87 -1.6726 2.00000
88 -1.6018 2.00000
89 -1.5607 2.00000
90 -1.5172 2.00000
91 -1.4650 2.00000
92 -1.4598 2.00000
93 -1.4218 2.00000
94 -1.3183 2.00000
95 -1.2850 2.00000
96 -1.2626 2.00000
97 -1.2285 2.00000
98 -1.2151 2.00000
99 -1.1438 2.00000
100 -1.0105 2.00000
101 -0.8779 2.00000
102 -0.2310 2.00000
103 -0.1328 2.00000
104 0.9931 2.06114
105 1.0710 2.05790
106 1.8099 -0.00114
107 2.7792 -0.00000
108 3.9032 -0.00000
109 4.3883 -0.00000
110 4.7487 -0.00000
111 4.8849 -0.00000
112 4.9895 -0.00000
113 5.0075 -0.00000
114 5.0574 -0.00000
115 5.1460 -0.00000
116 5.2290 -0.00000
117 5.4076 -0.00000
118 5.4166 -0.00000
119 5.5344 -0.00000
120 5.5692 -0.00000
121 5.6032 -0.00000
122 5.6482 -0.00000
123 5.7812 -0.00000
124 5.8409 -0.00000
125 5.9389 -0.00000
126 6.0650 -0.00000
127 6.0833 -0.00000
128 6.1573 -0.00000
129 6.2986 -0.00000
130 6.3390 -0.00000
131 6.5293 -0.00000
132 6.5542 -0.00000
133 6.6435 0.00000
134 6.8075 0.00000
135 6.9308 0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -17.4580 2.00000
2 -17.2932 2.00000
3 -16.9722 2.00000
4 -16.7650 2.00000
5 -16.5921 2.00000
6 -16.3454 2.00000
7 -16.1966 2.00000
8 -16.0865 2.00000
9 -16.0232 2.00000
10 -15.8832 2.00000
11 -15.4894 2.00000
12 -15.4306 2.00000
13 -15.3505 2.00000
14 -15.2091 2.00000
15 -15.0711 2.00000
16 -15.0324 2.00000
17 -14.7962 2.00000
18 -14.7541 2.00000
19 -14.7057 2.00000
20 -14.5646 2.00000
21 -14.5376 2.00000
22 -14.5028 2.00000
23 -14.4594 2.00000
24 -14.3947 2.00000
25 -9.2634 2.00000
26 -9.0430 2.00000
27 -8.9344 2.00000
28 -8.7759 2.00000
29 -8.5615 2.00000
30 -8.5257 2.00000
31 -8.4921 2.00000
32 -8.1802 2.00000
33 -8.0163 2.00000
34 -7.8358 2.00000
35 -7.8011 2.00000
36 -7.7224 2.00000
37 -7.5703 2.00000
38 -7.4367 2.00000
39 -7.1771 2.00000
40 -7.1031 2.00000
41 -6.9070 2.00000
42 -6.7894 2.00000
43 -6.7436 2.00000
44 -6.4265 2.00000
45 -6.3709 2.00000
46 -6.2519 2.00000
47 -6.0314 2.00000
48 -5.8600 2.00000
49 -5.7460 2.00000
50 -5.7227 2.00000
51 -5.4857 2.00000
52 -5.3453 2.00000
53 -5.2839 2.00000
54 -5.1767 2.00000
55 -5.0981 2.00000
56 -5.0919 2.00000
57 -5.0345 2.00000
58 -4.9440 2.00000
59 -4.8458 2.00000
60 -4.7266 2.00000
61 -4.6537 2.00000
62 -4.5786 2.00000
63 -4.5379 2.00000
64 -4.4577 2.00000
65 -4.3544 2.00000
66 -4.2653 2.00000
67 -4.2113 2.00000
68 -4.0340 2.00000
69 -3.9545 2.00000
70 -3.7951 2.00000
71 -3.6434 2.00000
72 -3.5390 2.00000
73 -3.4734 2.00000
74 -3.3612 2.00000
75 -3.2574 2.00000
76 -3.1935 2.00000
77 -3.1073 2.00000
78 -3.0101 2.00000
79 -2.9423 2.00000
80 -2.8259 2.00000
81 -2.6972 2.00000
82 -2.5903 2.00000
83 -2.3986 2.00000
84 -2.3200 2.00000
85 -2.1834 2.00000
86 -2.0475 2.00000
87 -1.9094 2.00000
88 -1.7200 2.00000
89 -1.6884 2.00000
90 -1.6396 2.00000
91 -1.6180 2.00000
92 -1.5768 2.00000
93 -1.4488 2.00000
94 -1.3838 2.00000
95 -1.2741 2.00000
96 -1.1698 2.00000
97 -1.1217 2.00000
98 -1.0373 2.00000
99 -0.9232 2.00000
100 -0.8745 2.00000
101 -0.7548 2.00000
102 -0.6279 2.00000
103 -0.5358 2.00000
104 0.9781 2.05471
105 1.3241 0.63205
106 2.0219 -0.00000
107 2.9123 -0.00000
108 4.1547 -0.00000
109 4.5085 -0.00000
110 4.6732 -0.00000
111 4.7876 -0.00000
112 4.8715 -0.00000
113 5.0084 -0.00000
114 5.0644 -0.00000
115 5.1375 -0.00000
116 5.2726 -0.00000
117 5.4082 -0.00000
118 5.5693 -0.00000
119 5.5768 -0.00000
120 5.6378 -0.00000
121 5.6879 -0.00000
122 5.7605 -0.00000
123 5.8499 -0.00000
124 5.8774 -0.00000
125 5.9736 -0.00000
126 6.0841 -0.00000
127 6.1237 -0.00000
128 6.1737 -0.00000
129 6.2164 -0.00000
130 6.2788 -0.00000
131 6.2829 -0.00000
132 6.3262 -0.00000
133 6.4683 -0.00000
134 6.6149 0.00000
135 6.7305 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -17.5298 2.00000
2 -17.1974 2.00000
3 -17.0190 2.00000
4 -16.6296 2.00000
5 -16.6153 2.00000
6 -16.3545 2.00000
7 -16.2521 2.00000
8 -16.1472 2.00000
9 -15.9309 2.00000
10 -15.8941 2.00000
11 -15.6102 2.00000
12 -15.4408 2.00000
13 -15.3058 2.00000
14 -15.2405 2.00000
15 -15.0588 2.00000
16 -14.9966 2.00000
17 -14.8862 2.00000
18 -14.7386 2.00000
19 -14.6423 2.00000
20 -14.5752 2.00000
21 -14.5102 2.00000
22 -14.4886 2.00000
23 -14.4489 2.00000
24 -14.3952 2.00000
25 -9.2397 2.00000
26 -9.0399 2.00000
27 -8.9374 2.00000
28 -8.8118 2.00000
29 -8.5575 2.00000
30 -8.5283 2.00000
31 -8.4037 2.00000
32 -8.2550 2.00000
33 -7.9834 2.00000
34 -7.8389 2.00000
35 -7.7994 2.00000
36 -7.7756 2.00000
37 -7.5413 2.00000
38 -7.4912 2.00000
39 -7.2065 2.00000
40 -6.9892 2.00000
41 -6.9772 2.00000
42 -6.7775 2.00000
43 -6.7073 2.00000
44 -6.5137 2.00000
45 -6.3973 2.00000
46 -6.2062 2.00000
47 -6.0538 2.00000
48 -5.8802 2.00000
49 -5.7277 2.00000
50 -5.7073 2.00000
51 -5.5062 2.00000
52 -5.3853 2.00000
53 -5.2875 2.00000
54 -5.1870 2.00000
55 -5.1669 2.00000
56 -5.0520 2.00000
57 -4.9127 2.00000
58 -4.8806 2.00000
59 -4.8644 2.00000
60 -4.7560 2.00000
61 -4.7122 2.00000
62 -4.5886 2.00000
63 -4.5169 2.00000
64 -4.3461 2.00000
65 -4.2919 2.00000
66 -4.2820 2.00000
67 -4.1255 2.00000
68 -4.0115 2.00000
69 -3.9449 2.00000
70 -3.8070 2.00000
71 -3.7238 2.00000
72 -3.5479 2.00000
73 -3.4319 2.00000
74 -3.3910 2.00000
75 -3.2605 2.00000
76 -3.2294 2.00000
77 -3.1051 2.00000
78 -3.0775 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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15.870 19.042 -0.001 -0.000 0.003 -0.003 -0.002 0.009
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total augmentation occupancy for first ion, spin component: 1
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0.131 -0.082 0.072 0.097 -0.286 -0.021 -0.026 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 38593.04247 38619.74654-43092.33741 -20.86271 37.88012 27.64616
Hartree 40607.83946 40615.13970-38891.86992 -7.59996 0.38815 -0.03119
E(xc) -821.68261 -822.31284 -822.09484 -0.05715 0.01152 -0.40581
Local -81904.24260-81945.69599 79348.25319 31.88135 -34.97965 -34.74260
n-local 308.42538 317.29176 321.35727 -1.32120 3.91087 7.35895
augment -70.81211 -71.41364 -73.17675 0.09137 -0.33331 -0.56982
Kinetic 3145.26986 3150.07922 3060.92276 0.06244 -8.30027 3.10998
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2108860 -1.2159881 -12.9964363 2.1941365 -1.4225810 2.3656584
in kB -9.1327419 -1.7880388 -19.1104938 3.2263484 -2.0918216 3.4785613
external PRESSURE = -10.0104248 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)
-----------------------------------------------------------------------------------
5.26216 0.21281 13.79009 0.007120 -0.109559 0.113069
4.90407 4.44200 13.75456 -0.037983 -0.239610 0.442227
1.31042 1.98766 13.75213 0.195263 -0.083136 0.214183
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2.50651 4.63389 6.50427 -0.026246 0.000932 0.020092
5.23559 0.25802 10.88355 0.002293 -0.046759 -0.076025
4.80858 4.40266 10.87660 -0.003963 -0.023787 -0.067316
1.40204 1.95641 10.87425 0.011752 0.004261 -0.075165
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2.41455 4.64748 9.38221 -0.099207 0.096077 0.205045
5.19281 0.22683 7.95132 0.030435 0.017197 0.087654
4.82929 4.38613 7.95124 0.021200 -0.003150 0.028531
1.40915 1.99185 7.95046 -0.054237 0.002864 0.086754
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2.42730 4.66693 12.32518 -0.012350 -0.014742 0.052264
0.00534 4.39834 7.77015 -0.012795 -0.026040 0.046174
3.80334 2.21608 12.48291 -0.055949 0.012857 0.002290
0.01681 4.40331 10.87712 0.021994 0.041960 -0.032596
3.81051 2.20221 9.40363 -0.006645 -0.015895 -0.002015
0.02348 4.45160 14.05562 -0.054030 -0.071764 0.105476
3.81057 2.20084 6.28481 -0.002939 -0.002979 0.035916
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2.20020 1.57159 6.45572 0.011189 -0.008076 -0.078142
5.16062 1.12089 6.45604 -0.016465 -0.001803 -0.080005
4.07051 3.90992 6.45660 0.006250 0.013632 -0.056280
1.61030 5.11318 10.87442 -0.012530 0.051921 -0.042788
-1.39412 5.42600 10.86264 -0.052692 -0.009034 0.000752
-0.16914 2.68841 10.81990 -0.065633 -0.026634 -0.000735
2.22250 1.50338 9.40334 0.125461 -0.061227 -0.122115
5.20956 1.17631 9.40368 -0.141199 -0.014996 0.026688
3.99924 3.92677 9.40401 0.027385 0.046933 0.122361
1.59911 5.09400 7.90241 0.042769 -0.006830 0.032851
-1.39404 5.43071 7.90211 -0.039665 0.018479 -0.007281
-0.18887 2.67036 7.90174 0.049216 0.036031 -0.213144
2.23363 1.48569 12.33872 0.016512 -0.031641 -0.010200
5.19676 1.17513 12.36836 -0.090003 0.023006 -0.029445
4.00070 3.95263 12.36595 -0.076098 -0.040637 -0.128645
-0.50418 1.54710 17.61685 1.058067 -0.923887 -0.882179
4.70074 0.59284 14.55978 0.006792 -0.011956 -0.004651
4.52317 4.05651 14.63584 0.102229 0.198435 -0.349232
1.91867 2.27037 14.53420 -0.142223 -0.055674 -0.089611
-1.15291 5.97818 5.64716 0.002277 0.008979 -0.001734
-0.78565 2.60539 5.64716 -0.006454 0.004279 0.006067
1.94996 4.60092 5.65003 0.002625 -0.006280 -0.006157
1.38570 2.02537 5.29536 0.009112 -0.001783 0.014848
5.17555 0.18799 5.29648 -0.002500 0.009945 0.013340
4.87091 4.38879 5.29672 -0.007400 -0.009033 0.008561
5.65586 1.93520 17.14168 1.192287 -0.209685 -0.326401
6.86718 0.31389 18.36966 -0.151425 -0.322183 0.469577
-0.09119 2.64751 18.53010 0.198095 0.037409 -0.060696
1.15422 0.71376 16.68263 -2.248645 1.375524 0.660196
-----------------------------------------------------------------------------------
total drift: 0.011163 0.034937 0.021931
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.8755965085 eV
energy without entropy= -383.8457914085 energy(sigma->0) = -383.86566148
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.976 2.207 0.010 3.193
2 0.976 2.204 0.010 3.190
3 0.979 2.211 0.011 3.201
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 2.218 0.006 3.194
8 0.970 2.216 0.006 3.191
9 0.970 2.220 0.006 3.196
10 0.970 2.215 0.006 3.191
11 0.970 2.223 0.006 3.200
12 0.970 2.212 0.006 3.188
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 0.976 2.210 0.007 3.192
17 0.976 2.216 0.007 3.198
18 0.977 2.201 0.006 3.185
19 0.973 2.213 0.006 3.193
20 0.974 2.211 0.006 3.192
21 0.973 2.225 0.006 3.204
22 0.973 2.230 0.006 3.209
23 1.003 2.122 0.008 3.133
24 0.976 2.216 0.007 3.198
25 0.736 0.827 0.194 1.757
26 0.722 0.851 0.209 1.781
27 0.693 0.960 0.311 1.963
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 0.958 0.357 1.967
32 0.652 0.962 0.361 1.974
33 0.652 0.968 0.368 1.988
34 0.651 0.964 0.363 1.979
35 0.651 0.964 0.363 1.979
36 0.651 0.963 0.363 1.977
37 0.651 0.963 0.359 1.973
38 0.651 0.963 0.360 1.974
39 0.651 0.963 0.360 1.974
40 0.653 0.962 0.360 1.974
41 0.651 0.960 0.358 1.969
42 0.653 0.964 0.358 1.975
43 0.700 0.915 0.079 1.693
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 0.138 0.001 0.000 0.139
54 0.152 0.001 0.000 0.152
55 0.148 0.001 0.000 0.148
56 0.107 0.000 0.000 0.107
--------------------------------------------------
tot 37.99 71.22 6.22 115.42
total amount of memory used by VASP MPI-rank0 152046. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10077. 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): 197.816
User time (sec): 163.091
System time (sec): 34.724
Elapsed time (sec): 198.501
Maximum memory used (kb): 635344.
Average memory used (kb): N/A
Minor page faults: 185626
Major page faults: 0
Voluntary context switches: 12776