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 09:05:50
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 0.702 0.027 0.637- 44 1.03 25 1.73 41 1.73
2 0.981 0.680 0.636- 45 1.04 26 1.72 42 1.74
3 0.330 0.304 0.634- 46 1.04 40 1.69 27 1.71
4 0.299 0.979 0.302- 47 1.02 28 1.72 38 1.73
5 0.025 0.321 0.302- 48 1.02 29 1.72 39 1.73
6 0.682 0.704 0.302- 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 0.967 0.669 0.504- 32 1.73 36 1.75 42 1.75
9 0.334 0.297 0.503- 34 1.74 33 1.74 40 1.74
10 0.298 0.966 0.435- 34 1.74 32 1.75 38 1.75
11 0.038 0.333 0.435- 33 1.73 35 1.74 39 1.75
12 0.671 0.706 0.435- 36 1.74 31 1.75 37 1.75
13 0.701 0.035 0.369- 35 1.74 37 1.74 29 1.74
14 0.968 0.666 0.369- 36 1.74 38 1.74 30 1.74
15 0.337 0.303 0.369- 34 1.74 39 1.74 28 1.74
16 0.303 0.969 0.570- 40 1.74 32 1.77 26 1.78
17 0.037 0.336 0.569- 41 1.74 33 1.74 27 1.77
18 0.673 0.707 0.570- 42 1.73 31 1.74 25 1.77
19 0.336 0.668 0.361- 39 1.74 38 1.74 37 1.74
20 0.670 0.336 0.577- 41 1.74 40 1.74 42 1.75
21 0.336 0.669 0.503- 32 1.73 33 1.74 31 1.74
22 0.669 0.335 0.436- 36 1.73 35 1.73 34 1.73
23 0.343 0.680 0.648- 26 1.76 27 1.78 25 1.79
24 0.669 0.335 0.292- 30 1.74 29 1.74 28 1.74
25 0.609 0.768 0.642- 1 1.73 18 1.77 23 1.79
26 0.239 0.841 0.642- 2 1.72 23 1.76 16 1.78
27 0.183 0.414 0.637- 3 1.71 17 1.77 23 1.78
28 0.409 0.239 0.300- 50 1.49 4 1.72 24 1.74 15 1.74
29 0.764 0.171 0.300- 51 1.49 5 1.72 24 1.74 13 1.74
30 0.833 0.594 0.300- 52 1.49 6 1.72 24 1.74 14 1.74
31 0.599 0.776 0.503- 21 1.74 18 1.74 7 1.74 12 1.75
32 0.229 0.823 0.502- 21 1.73 8 1.73 10 1.75 16 1.77
33 0.181 0.407 0.502- 11 1.73 21 1.74 17 1.74 9 1.74
34 0.407 0.229 0.436- 22 1.73 15 1.74 9 1.74 10 1.74
35 0.775 0.179 0.436- 22 1.73 13 1.74 7 1.74 11 1.74
36 0.825 0.597 0.436- 22 1.73 14 1.74 12 1.74 8 1.75
37 0.598 0.774 0.367- 6 1.73 13 1.74 19 1.74 12 1.75
38 0.230 0.825 0.367- 4 1.73 14 1.74 19 1.74 10 1.75
39 0.179 0.406 0.367- 5 1.73 15 1.74 19 1.74 11 1.75
40 0.408 0.231 0.571- 3 1.69 16 1.74 20 1.74 9 1.74
41 0.775 0.180 0.572- 1 1.73 17 1.74 20 1.74 7 1.75
42 0.826 0.599 0.572- 18 1.73 2 1.74 20 1.75 8 1.75
43 0.033 0.268 0.780- 55 1.49 53 1.50 54 1.53
44 0.660 0.087 0.672- 1 1.03
45 0.904 0.611 0.676- 2 1.04
46 0.424 0.338 0.672- 3 1.04
47 0.303 0.908 0.263- 4 1.02
48 0.096 0.396 0.263- 5 1.02
49 0.606 0.699 0.263- 6 1.02
50 0.337 0.308 0.247- 28 1.49
51 0.695 0.029 0.247- 29 1.49
52 0.974 0.667 0.247- 30 1.49
53 0.860 0.309 0.773- 43 1.50
54 0.929 0.057 0.809- 43 1.53
55 0.176 0.412 0.827- 43 1.49
56 0.253 0.046 0.736-
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)
0.702465680 0.027470940 0.637018640
0.981406390 0.680223240 0.636276140
0.330487930 0.303569180 0.634199280
0.299493870 0.978906330 0.302336510
0.024741590 0.321482790 0.302346120
0.682061150 0.703970480 0.302377100
0.707453880 0.038818010 0.503574480
0.967169420 0.669485820 0.503559180
0.333921250 0.297215250 0.503183450
0.297856290 0.966049090 0.434806040
0.037851540 0.332882830 0.434809660
0.671008800 0.706033100 0.434848310
0.700705980 0.035270420 0.368984750
0.968491560 0.666377680 0.368980910
0.337418480 0.303082980 0.368944970
0.302534930 0.968502320 0.570494360
0.037054600 0.335912050 0.568953970
0.672758020 0.706669940 0.569756850
0.335523490 0.668229910 0.360645480
0.670056320 0.336265870 0.577246890
0.336488260 0.668879060 0.503117360
0.668930530 0.335002530 0.435834270
0.342659610 0.679979750 0.648001310
0.668834070 0.334793810 0.292275400
0.609009350 0.768185110 0.641735800
0.238703280 0.840938720 0.642494150
0.182561940 0.414050440 0.637287970
0.409482430 0.239315100 0.300142010
0.764304830 0.170929250 0.300156810
0.832654360 0.594119800 0.300182540
0.598603460 0.776051760 0.502661760
0.229143440 0.822640590 0.502327980
0.180875120 0.407058870 0.501807870
0.407238550 0.228966170 0.435820760
0.774940210 0.179338110 0.435836770
0.824567010 0.596676060 0.435851620
0.597730540 0.773784760 0.366733410
0.229959960 0.824875070 0.366719440
0.178907190 0.406036830 0.366702450
0.408137640 0.230607220 0.571136970
0.775242910 0.179628330 0.571872910
0.826017720 0.599014990 0.571642810
0.032653810 0.268175410 0.779701210
0.659589520 0.087313350 0.672342850
0.904209350 0.610825770 0.676457190
0.423609750 0.337537350 0.672424250
0.303181480 0.907945650 0.262924060
0.095556920 0.396178990 0.262924030
0.606426640 0.698968690 0.263056290
0.336880700 0.308169930 0.246730970
0.695491550 0.029377230 0.246782650
0.974161370 0.666780960 0.246793380
0.859832960 0.309030340 0.772912260
0.929016500 0.057303940 0.808624500
0.175567260 0.412204160 0.826574950
0.252819070 0.045698350 0.735724570
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)
0.70246568 0.02747094 0.63701864
0.98140639 0.68022324 0.63627614
0.33048793 0.30356918 0.63419928
0.29949387 0.97890633 0.30233651
0.02474159 0.32148279 0.30234612
0.68206115 0.70397048 0.30237710
0.70745388 0.03881801 0.50357448
0.96716942 0.66948582 0.50355918
0.33392125 0.29721525 0.50318345
0.29785629 0.96604909 0.43480604
0.03785154 0.33288283 0.43480966
0.67100880 0.70603310 0.43484831
0.70070598 0.03527042 0.36898475
0.96849156 0.66637768 0.36898091
0.33741848 0.30308298 0.36894497
0.30253493 0.96850232 0.57049436
0.03705460 0.33591205 0.56895397
0.67275802 0.70666994 0.56975685
0.33552349 0.66822991 0.36064548
0.67005632 0.33626587 0.57724689
0.33648826 0.66887906 0.50311736
0.66893053 0.33500253 0.43583427
0.34265961 0.67997975 0.64800131
0.66883407 0.33479381 0.29227540
0.60900935 0.76818511 0.64173580
0.23870328 0.84093872 0.64249415
0.18256194 0.41405044 0.63728797
0.40948243 0.23931510 0.30014201
0.76430483 0.17092925 0.30015681
0.83265436 0.59411980 0.30018254
0.59860346 0.77605176 0.50266176
0.22914344 0.82264059 0.50232798
0.18087512 0.40705887 0.50180787
0.40723855 0.22896617 0.43582076
0.77494021 0.17933811 0.43583677
0.82456701 0.59667606 0.43585162
0.59773054 0.77378476 0.36673341
0.22995996 0.82487507 0.36671944
0.17890719 0.40603683 0.36670245
0.40813764 0.23060722 0.57113697
0.77524291 0.17962833 0.57187291
0.82601772 0.59901499 0.57164281
0.03265381 0.26817541 0.77970121
0.65958952 0.08731335 0.67234285
0.90420935 0.61082577 0.67645719
0.42360975 0.33753735 0.67242425
0.30318148 0.90794565 0.26292406
0.09555692 0.39617899 0.26292403
0.60642664 0.69896869 0.26305629
0.33688070 0.30816993 0.24673097
0.69549155 0.02937723 0.24678265
0.97416137 0.66678096 0.24679338
0.85983296 0.30903034 0.77291226
0.92901650 0.05730394 0.80862450
0.17556726 0.41220416 0.82657495
0.25281907 0.04569835 0.73572457
position of ions in cartesian coordinates (Angst):
5.24125756 0.18104666 13.83922358
4.88027244 4.48299718 13.82309278
1.35993778 2.00066640 13.77797302
-1.44559593 6.45146190 6.56825766
-1.03496260 2.11872567 6.56846643
2.51188758 4.63950288 6.56913947
5.23604214 0.25582929 10.94015054
4.81278471 4.41223244 10.93981815
1.41024225 1.95879095 10.93165542
-1.40913598 6.36672653 9.44615687
-0.97857281 2.19385740 9.44623552
2.41993056 4.65309653 9.44707519
5.19818905 0.23244897 8.01619000
4.83467276 4.39174831 8.01610658
1.41452947 1.99746211 8.01532578
-1.38286596 6.38289449 12.39398427
-0.99616377 2.21382141 12.36051931
2.43081899 4.65729361 12.37796187
0.01071899 4.40395539 7.83501945
3.81965202 2.21615326 12.54068291
0.01559090 4.40823360 10.93021961
3.81589175 2.20782724 9.46849516
0.02031676 4.48139247 14.07782198
3.81595187 2.20645167 6.34968014
1.71162356 5.06270807 13.94170384
-1.38324532 5.54218923 13.95817898
-0.18616629 2.72879085 13.84507478
2.20557603 1.57720121 6.52058217
5.16599433 1.12650568 6.52090370
4.07588991 3.91553424 6.52146268
1.60250170 5.11455306 10.92032171
-1.38637133 5.42159578 10.91307034
-0.17240002 2.68271306 10.90177096
2.22787787 1.50899680 9.46820165
5.21493405 1.18192410 9.46854947
4.00461832 3.93238122 9.46887209
1.60448472 5.09961244 7.96727966
-1.38865982 5.43632207 7.96697617
-0.18348715 2.67597732 7.96660706
2.22847575 1.51981211 12.40794496
5.21613331 1.18383679 12.42393325
4.00675861 3.94779589 12.41893433
-0.77191498 1.76740449 16.93900099
4.68726743 0.57543683 14.60664169
4.55685906 4.02563459 14.69602569
1.93934823 2.22453292 14.60841011
-1.14752666 5.98379701 5.71202257
-0.78027597 2.61100943 5.71202192
1.95533857 4.60653868 5.71489527
1.39108103 2.03098754 5.36022786
5.18093076 0.19361003 5.36135060
4.87628570 4.39440611 5.36158371
5.36748954 2.03665806 16.79151112
6.85180108 0.37766043 17.56735918
-0.23237090 2.71662298 17.95733252
1.75007780 0.30117403 15.98360893
--------------------------------------------------------------------------------------------------------
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 152049. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10080. 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 2903
Maximum index for augmentation-charges 1814 (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) : 0.1347798E+04 (-0.7874797E+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 = 34835.87988626
-Hartree energ DENC = -42314.03890780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98672866
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.00644944
eigenvalues EBANDS = -426.41683504
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1347.79847416 eV
energy without entropy = 1347.80492360 energy(sigma->0) = 1347.80062397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) :-0.1567939E+04 (-0.1522624E+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 = 34835.87988626
-Hartree energ DENC = -42314.03890780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98672866
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = 0.01578944
eigenvalues EBANDS = -1994.37791439
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.14036631 eV
energy without entropy = -220.15615575 energy(sigma->0) = -220.14562946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) :-0.2100088E+03 (-0.2086581E+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 = 34835.87988626
-Hartree energ DENC = -42314.03890780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98672866
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.02287891
eigenvalues EBANDS = -2204.34801647
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.14913675 eV
energy without entropy = -430.12625784 energy(sigma->0) = -430.14151045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) :-0.8084015E+01 (-0.8060992E+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 = 34835.87988626
-Hartree energ DENC = -42314.03890780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98672866
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03184410
eigenvalues EBANDS = -2212.42306632
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.23315178 eV
energy without entropy = -438.20130768 energy(sigma->0) = -438.22253708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) :-0.2498598E+00 (-0.2496583E+00)
number of electron 209.0000029 magnetization
augmentation part 5.2930114 magnetization
Broyden mixing:
rms(total) = 0.50860E+01 rms(broyden)= 0.50842E+01
rms(prec ) = 0.53790E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -42314.03890780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98672866
PAW double counting = 6620.48010804 -6314.90678276
entropy T*S EENTRO = -0.03192100
eigenvalues EBANDS = -2212.67284920
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.48301156 eV
energy without entropy = -438.45109056 energy(sigma->0) = -438.47237123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) : 0.5285380E+02 (-0.2087148E+02)
number of electron 209.0000021 magnetization
augmentation part 2.6047342 magnetization
Broyden mixing:
rms(total) = 0.23305E+01 rms(broyden)= 0.23297E+01
rms(prec ) = 0.23704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -42753.91379902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.89641685
PAW double counting = 14159.35868175 -13858.69372225
entropy T*S EENTRO = -0.00215232
eigenvalues EBANDS = -1741.97525161
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62921410 eV
energy without entropy = -385.62706178 energy(sigma->0) = -385.62849666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.9410344E+00 (-0.1111171E+01)
number of electron 209.0000020 magnetization
augmentation part 2.2467861 magnetization
Broyden mixing:
rms(total) = 0.11422E+01 rms(broyden)= 0.11420E+01
rms(prec ) = 0.11668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
1.3395 1.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -42854.92362420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.69956386
PAW double counting = 22242.22795383 -21943.31809545
entropy T*S EENTRO = -0.00477917
eigenvalues EBANDS = -1644.06981106
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.68817971 eV
energy without entropy = -384.68340054 energy(sigma->0) = -384.68658665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.4615141E+00 (-0.1216862E+00)
number of electron 209.0000020 magnetization
augmentation part 2.3484767 magnetization
Broyden mixing:
rms(total) = 0.43186E+00 rms(broyden)= 0.43184E+00
rms(prec ) = 0.44662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
2.3811 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -42911.91611993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.69843658
PAW double counting = 26885.43797961 -26587.74819244
entropy T*S EENTRO = -0.00605644
eigenvalues EBANDS = -1587.39332545
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.22666557 eV
energy without entropy = -384.22060913 energy(sigma->0) = -384.22464676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1029294E+00 (-0.2642128E-01)
number of electron 209.0000020 magnetization
augmentation part 2.3265091 magnetization
Broyden mixing:
rms(total) = 0.80228E-01 rms(broyden)= 0.80212E-01
rms(prec ) = 0.92176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
2.3391 1.0523 1.0523 1.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -42965.89391823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.95089649
PAW double counting = 29865.83820227 -29568.89301331
entropy T*S EENTRO = -0.00440655
eigenvalues EBANDS = -1534.82210934
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12373618 eV
energy without entropy = -384.11932963 energy(sigma->0) = -384.12226733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.4143085E-02 (-0.2843739E-02)
number of electron 209.0000020 magnetization
augmentation part 2.3150435 magnetization
Broyden mixing:
rms(total) = 0.54482E-01 rms(broyden)= 0.54477E-01
rms(prec ) = 0.63887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
0.9304 1.0909 1.0909 2.2377 2.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -42978.05907634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.16814378
PAW double counting = 29833.19506850 -29536.21939422
entropy T*S EENTRO = -0.00490942
eigenvalues EBANDS = -1522.90003790
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11959310 eV
energy without entropy = -384.11468368 energy(sigma->0) = -384.11795662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) : 0.3729309E-02 (-0.1299057E-02)
number of electron 209.0000020 magnetization
augmentation part 2.3170396 magnetization
Broyden mixing:
rms(total) = 0.19204E-01 rms(broyden)= 0.19198E-01
rms(prec ) = 0.28650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.3667 2.3667 1.0092 1.0092 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -42992.86414815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.36032766
PAW double counting = 29762.22725549 -29465.20862447
entropy T*S EENTRO = -0.00514853
eigenvalues EBANDS = -1508.32613829
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11586379 eV
energy without entropy = -384.11071526 energy(sigma->0) = -384.11414761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1287
total energy-change (2. order) : 0.1617139E-02 (-0.3448780E-03)
number of electron 209.0000020 magnetization
augmentation part 2.3151476 magnetization
Broyden mixing:
rms(total) = 0.12068E-01 rms(broyden)= 0.12065E-01
rms(prec ) = 0.19935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
2.6076 2.6076 0.9109 1.0685 1.0685 1.1774 1.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -42999.69938892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.45398705
PAW double counting = 29751.93182426 -29454.90744953
entropy T*S EENTRO = -0.00496153
eigenvalues EBANDS = -1501.58887047
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11424665 eV
energy without entropy = -384.10928512 energy(sigma->0) = -384.11259281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1251
total energy-change (2. order) : 0.3664856E-03 (-0.2111939E-03)
number of electron 209.0000020 magnetization
augmentation part 2.3163179 magnetization
Broyden mixing:
rms(total) = 0.73314E-02 rms(broyden)= 0.73281E-02
rms(prec ) = 0.13070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.7444 2.6030 1.3071 1.3071 1.0884 1.0884 1.1277 0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43006.32707457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.51097715
PAW double counting = 29717.02355944 -29419.98518511
entropy T*S EENTRO = -0.00498617
eigenvalues EBANDS = -1495.03178339
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11388016 eV
energy without entropy = -384.10889399 energy(sigma->0) = -384.11221811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1269
total energy-change (2. order) :-0.1297805E-02 (-0.5826996E-04)
number of electron 209.0000020 magnetization
augmentation part 2.3158104 magnetization
Broyden mixing:
rms(total) = 0.47186E-02 rms(broyden)= 0.47180E-02
rms(prec ) = 0.91012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
3.1748 2.4798 2.0328 1.1800 1.1800 1.0821 1.0821 0.9172 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43010.29422360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.53871186
PAW double counting = 29707.67047933 -29410.63082796
entropy T*S EENTRO = -0.00501687
eigenvalues EBANDS = -1491.09491323
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11517797 eV
energy without entropy = -384.11016110 energy(sigma->0) = -384.11350568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1233
total energy-change (2. order) :-0.1687586E-02 (-0.4375307E-04)
number of electron 209.0000020 magnetization
augmentation part 2.3158833 magnetization
Broyden mixing:
rms(total) = 0.31421E-02 rms(broyden)= 0.31416E-02
rms(prec ) = 0.57326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6261
3.9352 2.4352 2.4352 1.2015 1.2015 1.0743 1.0743 0.8656 1.0193 1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43014.19383344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.55822775
PAW double counting = 29705.10915758 -29408.06819895
entropy T*S EENTRO = -0.00497009
eigenvalues EBANDS = -1487.21786089
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11686555 eV
energy without entropy = -384.11189546 energy(sigma->0) = -384.11520886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1518201E-02 (-0.2220015E-04)
number of electron 209.0000020 magnetization
augmentation part 2.3158655 magnetization
Broyden mixing:
rms(total) = 0.21967E-02 rms(broyden)= 0.21964E-02
rms(prec ) = 0.35604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8211
5.4336 2.6877 2.6609 1.9281 1.1498 1.1498 1.0842 1.0842 0.8599 0.9971
0.9971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43016.60487317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.56293653
PAW double counting = 29705.01985852 -29407.97803726
entropy T*S EENTRO = -0.00496368
eigenvalues EBANDS = -1484.81391718
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11838375 eV
energy without entropy = -384.11342008 energy(sigma->0) = -384.11672919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.1746947E-02 (-0.1933892E-04)
number of electron 209.0000020 magnetization
augmentation part 2.3158153 magnetization
Broyden mixing:
rms(total) = 0.11474E-02 rms(broyden)= 0.11470E-02
rms(prec ) = 0.16568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
6.2783 3.0522 2.3559 2.3559 1.1669 1.1669 1.1080 1.1080 1.0942 0.8754
0.9843 0.9843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43018.11637937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.55891907
PAW double counting = 29713.14131967 -29416.10011468
entropy T*S EENTRO = -0.00496215
eigenvalues EBANDS = -1483.29952574
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12013070 eV
energy without entropy = -384.11516855 energy(sigma->0) = -384.11847665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1026
total energy-change (2. order) :-0.5602063E-03 (-0.4240672E-05)
number of electron 209.0000020 magnetization
augmentation part 2.3157350 magnetization
Broyden mixing:
rms(total) = 0.71649E-03 rms(broyden)= 0.71628E-03
rms(prec ) = 0.10069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
6.8530 3.2580 2.4880 2.2876 1.4880 1.1729 1.1729 1.1179 1.1179 1.0304
1.0304 0.8582 0.8582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43018.32248153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.55695066
PAW double counting = 29711.66705916 -29414.62537659
entropy T*S EENTRO = -0.00495295
eigenvalues EBANDS = -1483.09250215
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12069091 eV
energy without entropy = -384.11573796 energy(sigma->0) = -384.11903992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3501647E-03 (-0.2753772E-05)
number of electron 209.0000020 magnetization
augmentation part 2.3157571 magnetization
Broyden mixing:
rms(total) = 0.60061E-03 rms(broyden)= 0.60045E-03
rms(prec ) = 0.72239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9379
7.3047 3.6227 2.3280 2.3280 2.2285 1.1400 1.1400 1.0928 1.0928 1.1211
1.1211 0.8594 0.8756 0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43018.35949180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.55617663
PAW double counting = 29711.64591374 -29414.60444258
entropy T*S EENTRO = -0.00496325
eigenvalues EBANDS = -1483.05484631
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12104107 eV
energy without entropy = -384.11607783 energy(sigma->0) = -384.11938666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.1192597E-03 (-0.8073688E-06)
number of electron 209.0000020 magnetization
augmentation part 2.3157751 magnetization
Broyden mixing:
rms(total) = 0.33087E-03 rms(broyden)= 0.33078E-03
rms(prec ) = 0.40305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0064
7.9392 4.1353 2.7575 2.5470 2.1131 1.1972 1.1972 1.0999 1.0999 1.0922
1.0922 1.1404 0.9021 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43018.36548128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.55590590
PAW double counting = 29710.86049725 -29413.81905138
entropy T*S EENTRO = -0.00496535
eigenvalues EBANDS = -1483.04867797
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12116033 eV
energy without entropy = -384.11619498 energy(sigma->0) = -384.11950522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.5237095E-04 (-0.4742749E-06)
number of electron 209.0000020 magnetization
augmentation part 2.3157756 magnetization
Broyden mixing:
rms(total) = 0.17496E-03 rms(broyden)= 0.17483E-03
rms(prec ) = 0.21789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9543
7.9695 4.2753 2.6321 2.6321 2.0235 1.1911 1.1911 1.1639 1.1639 1.2452
1.0874 1.0874 0.8555 0.9140 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43018.38415651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.55609201
PAW double counting = 29710.38405480 -29413.34255889
entropy T*S EENTRO = -0.00495856
eigenvalues EBANDS = -1483.03029806
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12121270 eV
energy without entropy = -384.11625415 energy(sigma->0) = -384.11955985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1157893E-04 (-0.1088968E-06)
number of electron 209.0000020 magnetization
augmentation part 2.3157776 magnetization
Broyden mixing:
rms(total) = 0.14284E-03 rms(broyden)= 0.14281E-03
rms(prec ) = 0.17657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
7.9829 4.3413 2.6686 2.6686 1.7361 1.7361 1.1424 1.1424 1.1284 1.1284
1.1137 1.1137 1.1441 1.1441 0.9112 0.8520 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43018.39731388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.55607947
PAW double counting = 29710.56025248 -29413.51880818
entropy T*S EENTRO = -0.00495856
eigenvalues EBANDS = -1483.01708811
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12122428 eV
energy without entropy = -384.11626573 energy(sigma->0) = -384.11957143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.1080934E-04 (-0.5886867E-07)
number of electron 209.0000020 magnetization
augmentation part 2.3157747 magnetization
Broyden mixing:
rms(total) = 0.81965E-04 rms(broyden)= 0.81954E-04
rms(prec ) = 0.11185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9918
8.3060 4.9043 3.0089 2.5011 1.8584 1.8584 1.2917 1.2917 1.1718 1.1718
1.3533 1.3533 1.0889 1.0889 0.9195 0.9195 0.8827 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43018.41378179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.55617939
PAW double counting = 29710.53583937 -29413.49441110
entropy T*S EENTRO = -0.00495944
eigenvalues EBANDS = -1483.00071403
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12123509 eV
energy without entropy = -384.11627566 energy(sigma->0) = -384.11958195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.8268627E-05 (-0.5718597E-07)
number of electron 209.0000020 magnetization
augmentation part 2.3157747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 135.94926531
Ewald energy TEWEN = 34835.87988626
-Hartree energ DENC = -43018.43495724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.55630540
PAW double counting = 29710.60588616 -29413.56450050
entropy T*S EENTRO = -0.00496024
eigenvalues EBANDS = -1482.97962944
atomic energy EATOM = 8467.87146092
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12124336 eV
energy without entropy = -384.11628312 energy(sigma->0) = -384.11958995
--------------------------------------------------------------------------------------------------------
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 -68.0634 2 -68.2178 3 -67.9929 4 -67.8565 5 -67.8540
6 -67.8520 7 -67.7210 8 -67.7554 9 -67.7284 10 -67.7458
11 -67.7465 12 -67.7183 13 -67.6418 14 -67.6429 15 -67.6360
16 -67.7840 17 -67.8720 18 -67.7428 19 -67.5364 20 -67.6073
21 -67.4932 22 -67.4139 23 -68.0723 24 -67.4743 25 -88.9820
26 -89.6054 27 -89.3982 28 -88.8305 29 -88.8300 30 -88.8312
31 -89.1619 32 -89.2399 33 -89.2021 34 -89.1193 35 -89.1303
36 -89.1440 37 -89.1041 38 -89.1146 39 -89.1130 40 -89.0550
41 -89.1991 42 -89.2166 43 -87.8463 44 -38.8944 45 -38.8307
46 -38.7305 47 -38.9386 48 -38.9367 49 -38.9351 50 -35.6797
51 -35.6782 52 -35.6793 53 -35.0428 54 -35.1633 55 -35.3542
56 -34.8106
E-fermi : 0.8590 XC(G=0): -5.9026 alpha+bet : -6.4256
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.0034 2.00000
2 -17.4197 2.00000
3 -16.6601 2.00000
4 -16.6222 2.00000
5 -16.5970 2.00000
6 -16.3022 2.00000
7 -16.2722 2.00000
8 -15.9929 2.00000
9 -15.8689 2.00000
10 -15.8505 2.00000
11 -15.8237 2.00000
12 -15.7906 2.00000
13 -15.7410 2.00000
14 -15.6469 2.00000
15 -15.2989 2.00000
16 -15.2918 2.00000
17 -15.2767 2.00000
18 -15.2638 2.00000
19 -14.9601 2.00000
20 -14.8597 2.00000
21 -14.7060 2.00000
22 -14.6183 2.00000
23 -14.5576 2.00000
24 -14.4482 2.00000
25 -9.1392 2.00000
26 -9.1235 2.00000
27 -9.0616 2.00000
28 -9.0190 2.00000
29 -8.4943 2.00000
30 -8.4303 2.00000
31 -8.2567 2.00000
32 -8.2224 2.00000
33 -7.9887 2.00000
34 -7.9100 2.00000
35 -7.8678 2.00000
36 -7.7442 2.00000
37 -7.4950 2.00000
38 -7.4074 2.00000
39 -7.3969 2.00000
40 -7.3842 2.00000
41 -7.2370 2.00000
42 -7.1135 2.00000
43 -6.6581 2.00000
44 -6.5454 2.00000
45 -6.3245 2.00000
46 -6.2977 2.00000
47 -6.2566 2.00000
48 -6.2224 2.00000
49 -5.8085 2.00000
50 -5.7238 2.00000
51 -5.7200 2.00000
52 -5.5844 2.00000
53 -5.5352 2.00000
54 -5.5099 2.00000
55 -5.4740 2.00000
56 -5.3459 2.00000
57 -5.3297 2.00000
58 -5.3130 2.00000
59 -5.2929 2.00000
60 -4.9705 2.00000
61 -4.9624 2.00000
62 -4.8820 2.00000
63 -4.7948 2.00000
64 -4.7881 2.00000
65 -4.5817 2.00000
66 -4.5539 2.00000
67 -4.2721 2.00000
68 -4.2267 2.00000
69 -4.1990 2.00000
70 -3.8659 2.00000
71 -3.8564 2.00000
72 -3.6593 2.00000
73 -3.6388 2.00000
74 -3.6017 2.00000
75 -3.5005 2.00000
76 -3.2835 2.00000
77 -3.2201 2.00000
78 -3.2172 2.00000
79 -3.0813 2.00000
80 -2.8161 2.00000
81 -2.7381 2.00000
82 -2.5671 2.00000
83 -2.3626 2.00000
84 -2.1914 2.00000
85 -2.0114 2.00000
86 -1.9359 2.00000
87 -1.8208 2.00000
88 -1.6840 2.00000
89 -1.6743 2.00000
90 -1.6423 2.00000
91 -1.6185 2.00000
92 -1.5553 2.00000
93 -1.5270 2.00000
94 -1.4773 2.00000
95 -1.4257 2.00000
96 -1.4013 2.00000
97 -1.3481 2.00000
98 -1.3443 2.00000
99 -1.1639 2.00000
100 -1.0905 2.00000
101 -0.7355 2.00000
102 -0.3740 2.00000
103 -0.2719 2.00000
104 0.1601 2.00001
105 0.7348 1.85823
106 1.8606 -0.00000
107 2.6321 -0.00000
108 3.8565 -0.00000
109 4.5228 -0.00000
110 4.6611 -0.00000
111 4.7662 -0.00000
112 4.8789 -0.00000
113 4.9236 -0.00000
114 5.0084 -0.00000
115 5.1371 -0.00000
116 5.2312 -0.00000
117 5.2846 -0.00000
118 5.4162 -0.00000
119 5.4561 -0.00000
120 5.4980 -0.00000
121 5.6128 -0.00000
122 5.6701 -0.00000
123 5.7369 -0.00000
124 5.8062 -0.00000
125 5.8910 -0.00000
126 5.9942 -0.00000
127 6.0307 -0.00000
128 6.1955 0.00000
129 6.2508 0.00000
130 6.3035 0.00000
131 6.4633 0.00000
132 6.5227 0.00000
133 6.6196 0.00000
134 6.8012 0.00000
135 6.9312 0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -17.5592 2.00000
2 -17.4219 2.00000
3 -17.0471 2.00000
4 -16.8837 2.00000
5 -16.7922 2.00000
6 -16.4726 2.00000
7 -16.3649 2.00000
8 -16.2767 2.00000
9 -16.1312 2.00000
10 -16.0582 2.00000
11 -15.6801 2.00000
12 -15.6289 2.00000
13 -15.4670 2.00000
14 -15.3116 2.00000
15 -15.2584 2.00000
16 -15.2060 2.00000
17 -14.9563 2.00000
18 -14.9024 2.00000
19 -14.7967 2.00000
20 -14.7445 2.00000
21 -14.6875 2.00000
22 -14.6817 2.00000
23 -14.6217 2.00000
24 -14.5962 2.00000
25 -9.3801 2.00000
26 -9.1709 2.00000
27 -9.0762 2.00000
28 -8.9617 2.00000
29 -8.7349 2.00000
30 -8.6810 2.00000
31 -8.6066 2.00000
32 -8.3951 2.00000
33 -8.1932 2.00000
34 -8.0558 2.00000
35 -7.8822 2.00000
36 -7.7142 2.00000
37 -7.6696 2.00000
38 -7.3119 2.00000
39 -7.2764 2.00000
40 -7.2294 2.00000
41 -7.0883 2.00000
42 -6.9708 2.00000
43 -6.8577 2.00000
44 -6.5913 2.00000
45 -6.5574 2.00000
46 -6.4217 2.00000
47 -6.1327 2.00000
48 -6.0437 2.00000
49 -5.8878 2.00000
50 -5.8257 2.00000
51 -5.7531 2.00000
52 -5.4737 2.00000
53 -5.4432 2.00000
54 -5.3260 2.00000
55 -5.2518 2.00000
56 -5.2410 2.00000
57 -5.1299 2.00000
58 -5.0775 2.00000
59 -5.0068 2.00000
60 -4.8996 2.00000
61 -4.8615 2.00000
62 -4.7661 2.00000
63 -4.7394 2.00000
64 -4.5785 2.00000
65 -4.5494 2.00000
66 -4.4700 2.00000
67 -4.3386 2.00000
68 -4.2040 2.00000
69 -4.1439 2.00000
70 -3.9716 2.00000
71 -3.8585 2.00000
72 -3.7073 2.00000
73 -3.6581 2.00000
74 -3.5247 2.00000
75 -3.3412 2.00000
76 -3.1809 2.00000
77 -3.0992 2.00000
78 -2.9795 2.00000
79 -2.8311 2.00000
80 -2.7637 2.00000
81 -2.7077 2.00000
82 -2.5791 2.00000
83 -2.4823 2.00000
84 -2.3348 2.00000
85 -2.2894 2.00000
86 -2.2617 2.00000
87 -2.0594 2.00000
88 -1.9370 2.00000
89 -1.8544 2.00000
90 -1.7933 2.00000
91 -1.7171 2.00000
92 -1.6677 2.00000
93 -1.5609 2.00000
94 -1.4271 2.00000
95 -1.3963 2.00000
96 -1.2764 2.00000
97 -1.2260 2.00000
98 -1.0750 2.00000
99 -0.9998 2.00000
100 -0.9007 2.00000
101 -0.8398 2.00000
102 -0.7053 2.00000
103 -0.6789 2.00000
104 0.2665 2.00023
105 0.9955 0.09251
106 1.9479 -0.00000
107 2.7170 -0.00000
108 4.0812 -0.00000
109 4.4592 -0.00000
110 4.6142 -0.00000
111 4.7519 -0.00000
112 4.8078 -0.00000
113 4.9750 -0.00000
114 5.1556 -0.00000
115 5.1956 -0.00000
116 5.2746 -0.00000
117 5.4324 -0.00000
118 5.4999 -0.00000
119 5.5672 -0.00000
120 5.6375 -0.00000
121 5.7199 -0.00000
122 5.7566 -0.00000
123 5.8426 -0.00000
124 5.8450 -0.00000
125 5.9226 -0.00000
126 5.9948 -0.00000
127 6.0374 -0.00000
128 6.1455 -0.00000
129 6.2191 0.00000
130 6.2427 0.00000
131 6.2827 0.00000
132 6.3381 0.00000
133 6.4231 0.00000
134 6.5371 0.00000
135 6.6410 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -17.5777 2.00000
2 -17.4052 2.00000
3 -17.0524 2.00000
4 -16.8805 2.00000
5 -16.7740 2.00000
6 -16.4707 2.00000
7 -16.3660 2.00000
8 -16.2581 2.00000
9 -16.1651 2.00000
10 -16.0611 2.00000
11 -15.6729 2.00000
12 -15.6119 2.00000
13 -15.4760 2.00000
14 -15.3242 2.00000
15 -15.2632 2.00000
16 -15.2136 2.00000
17 -14.9763 2.00000
18 -14.9032 2.00000
19 -14.7667 2.00000
20 -14.7450 2.00000
21 -14.7061 2.00000
22 -14.6721 2.00000
23 -14.6147 2.00000
24 -14.5912 2.00000
25 -9.3750 2.00000
26 -9.1796 2.00000
27 -9.0683 2.00000
28 -8.9573 2.00000
29 -8.7150 2.00000
30 -8.6617 2.00000
31 -8.6531 2.00000
32 -8.4039 2.00000
33 -8.1701 2.00000
34 -8.0251 2.00000
35 -7.9134 2.00000
36 -7.7182 2.00000
37 -7.6760 2.00000
38 -7.2950 2.00000
39 -7.2736 2.00000
40 -7.2088 2.00000
41 -7.0968 2.00000
42 -6.9549 2.00000
43 -6.8833 2.00000
44 -6.5942 2.00000
45 -6.5464 2.00000
46 -6.3994 2.00000
47 -6.1412 2.00000
48 -6.0663 2.00000
49 -5.9120 2.00000
50 -5.8650 2.00000
51 -5.7701 2.00000
52 -5.5032 2.00000
53 -5.4433 2.00000
54 -5.3186 2.00000
55 -5.2676 2.00000
56 -5.2309 2.00000
57 -5.1770 2.00000
58 -5.0562 2.00000
59 -5.0252 2.00000
60 -4.8845 2.00000
61 -4.8395 2.00000
62 -4.7493 2.00000
63 -4.7276 2.00000
64 -4.5445 2.00000
65 -4.4992 2.00000
66 -4.4574 2.00000
67 -4.3356 2.00000
68 -4.1767 2.00000
69 -4.1448 2.00000
70 -3.9694 2.00000
71 -3.8489 2.00000
72 -3.7207 2.00000
73 -3.6696 2.00000
74 -3.5269 2.00000
75 -3.3450 2.00000
76 -3.2044 2.00000
77 -3.1168 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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15.920 19.103 -0.000 -0.001 0.003 -0.001 -0.003 0.008
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0.007 0.008 0.031 0.034 -9.000 0.048 0.053 -11.590
total augmentation occupancy for first ion, spin component: 1
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0.086 -0.077 2.404 0.000 -0.092 -0.423 0.001 0.072
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0.128 -0.080 0.072 0.100 -0.284 -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 39344.10221 39337.53480-43845.79098 -5.71714 -1.36376 -13.55570
Hartree 41303.43029 41317.21380-39602.15171 1.44443 -14.28276 -10.26601
E(xc) -821.88368 -821.95519 -821.71314 0.00609 0.05793 -0.21081
Local -83348.25503-83363.21278 80809.67406 5.44720 20.45955 21.02220
n-local 308.78885 308.05900 317.43263 -1.43985 0.83921 2.40483
augment -70.53297 -70.31109 -72.41372 0.14247 -0.08765 -0.11825
Kinetic 3147.42944 3153.09015 3055.48326 1.68034 -7.24369 0.62781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9716271 -3.6320488 -23.5303287 1.5635466 -1.6211730 -0.0959427
in kB -1.4287204 -5.3407138 -34.5999620 2.2991032 -2.3838394 -0.1410781
external PRESSURE = -13.7897987 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
7.610030000 7.610029997 21.724990000 0.151734032 0.151734032 0.046029941
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)
-----------------------------------------------------------------------------------
5.24126 0.18105 13.83922 -0.041882 0.333470 -0.007762
4.88027 4.48300 13.82309 -0.454408 -0.403702 0.760461
1.35994 2.00067 13.77797 0.022223 0.838671 0.678019
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2.51189 4.63950 6.56914 -0.023449 0.003672 0.051237
5.23604 0.25583 10.94015 -0.013405 -0.048939 0.033289
4.81278 4.41223 10.93982 -0.055223 0.013050 -0.040378
1.41024 1.95879 10.93166 -0.050391 0.059426 -0.072429
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2.41993 4.65310 9.44708 -0.014654 0.038129 0.130697
5.19819 0.23245 8.01619 0.017276 -0.007849 0.088614
4.83467 4.39175 8.01611 0.013530 0.022881 0.086881
1.41453 1.99746 8.01533 -0.018503 -0.014665 0.072033
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-0.99616 2.21382 12.36052 0.163510 0.121896 0.663354
2.43082 4.65729 12.37796 0.031415 0.004825 -0.009784
0.01072 4.40396 7.83502 -0.006019 -0.001699 0.062034
3.81965 2.21615 12.54068 0.095769 0.108888 0.027933
0.01559 4.40823 10.93022 0.081632 -0.095262 -0.062019
3.81589 2.20783 9.46850 0.007834 0.011641 0.017105
0.02032 4.48139 14.07782 -0.069547 -0.438054 0.026611
3.81595 2.20645 6.34968 -0.000701 0.000732 0.048677
1.71162 5.06271 13.94170 -0.442369 0.066760 -0.395343
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-0.18617 2.72879 13.84507 -0.480256 -0.367983 1.676737
2.20558 1.57720 6.52058 -0.006161 0.013209 -0.104190
5.16599 1.12651 6.52090 -0.006429 -0.002178 -0.109799
4.07589 3.91553 6.52146 -0.002258 -0.000962 -0.101944
1.60250 5.11455 10.92032 -0.052909 0.036150 0.055882
-1.38637 5.42160 10.91307 0.043503 0.251635 0.528145
-0.17240 2.68271 10.90177 0.117649 0.052862 0.162102
2.22788 1.50900 9.46820 0.065489 0.021606 -0.170304
5.21493 1.18192 9.46855 -0.057924 0.033693 -0.066835
4.00462 3.93238 9.46887 0.007969 -0.037059 -0.034975
1.60448 5.09961 7.96728 0.005304 0.015257 -0.077539
-1.38866 5.43632 7.96698 -0.005653 -0.021289 -0.111092
-0.18349 2.67598 7.96661 0.025405 -0.008160 -0.136417
2.22848 1.51981 12.40794 0.443279 -0.259884 -0.600852
5.21613 1.18384 12.42393 0.061001 -0.010141 -0.030044
4.00676 3.94780 12.41893 0.092022 -0.085760 -0.049077
-0.77191 1.76740 16.93900 -0.319911 -0.060850 -1.241373
4.68727 0.57544 14.60664 0.185639 0.045955 0.081435
4.55686 4.02563 14.69603 0.214858 0.202615 -0.400874
1.93935 2.22453 14.60841 -0.305595 -0.355963 -0.378087
-1.14753 5.98380 5.71202 0.004553 0.007419 0.000317
-0.78028 2.61101 5.71202 -0.007251 0.000308 0.000003
1.95534 4.60654 5.71490 0.003887 -0.004805 -0.006684
1.39108 2.03099 5.36023 0.012827 -0.004207 0.019090
5.18093 0.19361 5.36135 -0.003366 0.012530 0.018944
4.87629 4.39441 5.36158 -0.008586 -0.008336 0.019036
5.36749 2.03666 16.79151 -0.096641 0.110012 0.169182
6.85180 0.37766 17.56736 0.212053 0.294280 -0.389115
-0.23237 2.71662 17.95733 0.110934 0.126502 -0.067315
1.75008 0.30117 15.98361 0.740735 -1.085663 -1.694295
-----------------------------------------------------------------------------------
total drift: 0.001086 -0.004117 0.001043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -384.1212433604 eV
energy without entropy= -384.1162831246 energy(sigma->0) = -384.11958995
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.216 0.010 3.200
2 0.974 2.215 0.009 3.198
3 0.977 2.236 0.010 3.224
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 2.219 0.006 3.195
8 0.970 2.220 0.006 3.195
9 0.970 2.222 0.006 3.199
10 0.970 2.217 0.006 3.193
11 0.970 2.221 0.006 3.197
12 0.970 2.216 0.006 3.192
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 0.972 2.195 0.006 3.173
17 0.973 2.206 0.006 3.184
18 0.976 2.207 0.006 3.190
19 0.973 2.213 0.006 3.193
20 0.974 2.214 0.006 3.194
21 0.973 2.229 0.006 3.208
22 0.972 2.230 0.006 3.209
23 0.989 2.136 0.007 3.132
24 0.976 2.216 0.007 3.198
25 0.707 0.874 0.232 1.813
26 0.671 0.860 0.250 1.780
27 0.673 0.876 0.250 1.799
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 0.961 0.360 1.972
32 0.649 0.954 0.356 1.960
33 0.651 0.965 0.365 1.981
34 0.652 0.968 0.366 1.985
35 0.651 0.966 0.365 1.982
36 0.651 0.964 0.363 1.977
37 0.651 0.963 0.359 1.973
38 0.651 0.963 0.360 1.973
39 0.651 0.963 0.360 1.974
40 0.656 0.983 0.373 2.012
41 0.651 0.960 0.357 1.967
42 0.651 0.961 0.358 1.971
43 0.711 0.917 0.074 1.702
44 0.157 0.004 0.000 0.161
45 0.153 0.004 0.000 0.157
46 0.153 0.004 0.000 0.157
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 0.148 0.001 0.000 0.149
54 0.143 0.001 0.000 0.144
55 0.147 0.001 0.000 0.147
56 0.104 0.000 0.000 0.104
--------------------------------------------------
tot 37.86 71.27 6.24 115.37
total amount of memory used by VASP MPI-rank0 152049. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10080. 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): 196.948
User time (sec): 162.252
System time (sec): 34.696
Elapsed time (sec): 197.492
Maximum memory used (kb): 636600.
Average memory used (kb): N/A
Minor page faults: 185713
Major page faults: 0
Voluntary context switches: 11964