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 2024.01.17 06:48:19
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 = 1.41 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.437 0.415 0.428- 3 2.01 2 2.06 4 2.06
2 0.275 0.390 0.475- 12 1.44 13 1.45 1 2.06
3 0.467 0.282 0.330- 10 1.45 11 1.45 1 2.01
4 0.562 0.406 0.545- 9 1.45 8 1.45 1 2.06
5 0.552 0.645 0.354- 38 1.06 7 1.70
6 0.435 0.624 0.167- 16 0.99 14 1.02 15 1.03
7 0.633 0.635 0.238- 17 1.00 19 1.01 18 1.01 5 1.70
8 0.581 0.503 0.615- 20 1.10 21 1.10 22 1.11 4 1.45
9 0.576 0.302 0.605- 24 1.10 23 1.11 25 1.11 4 1.45
10 0.581 0.263 0.294- 28 1.10 27 1.10 26 1.11 3 1.45
11 0.385 0.257 0.244- 29 1.10 30 1.10 31 1.11 3 1.45
12 0.244 0.282 0.518- 34 1.09 33 1.11 32 1.11 2 1.44
13 0.217 0.479 0.531- 37 1.09 36 1.10 35 1.11 2 1.45
14 0.425 0.705 0.189- 6 1.02
15 0.356 0.592 0.161- 6 1.03
16 0.461 0.634 0.089- 6 0.99
17 0.633 0.715 0.261- 7 1.00
18 0.664 0.643 0.160- 7 1.01
19 0.701 0.608 0.280- 7 1.01
20 0.566 0.581 0.570- 8 1.10
21 0.669 0.504 0.644- 8 1.10
22 0.529 0.504 0.691- 8 1.11
23 0.664 0.296 0.634- 9 1.11
24 0.559 0.231 0.551- 9 1.10
25 0.523 0.295 0.680- 9 1.11
26 0.603 0.309 0.217- 10 1.11
27 0.593 0.174 0.275- 10 1.10
28 0.640 0.286 0.359- 10 1.10
29 0.300 0.275 0.273- 11 1.10
30 0.389 0.167 0.223- 11 1.10
31 0.399 0.303 0.166- 11 1.11
32 0.154 0.267 0.504- 12 1.11
33 0.259 0.273 0.609- 12 1.11
34 0.291 0.216 0.476- 12 1.09
35 0.231 0.479 0.622- 13 1.11
36 0.126 0.472 0.517- 13 1.10
37 0.244 0.560 0.499- 13 1.09
38 0.497 0.710 0.333- 5 1.06
39 0.412 0.750 0.471- 41 1.03
40 0.493 0.528 0.094-
41 0.411 0.664 0.463- 39 1.03
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1728.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.437466120 0.415147190 0.427953870
0.274559540 0.389850590 0.474752200
0.466861080 0.282383530 0.329591950
0.562238870 0.406387260 0.545413630
0.552186670 0.644733940 0.354043450
0.435176970 0.624096790 0.166513310
0.632768070 0.635384290 0.238201470
0.581488020 0.503142600 0.615485210
0.576462500 0.302437350 0.605328770
0.580588580 0.262777610 0.293688560
0.385348840 0.256624780 0.244142440
0.244229070 0.281870220 0.518177960
0.217055880 0.479433680 0.531057370
0.425179810 0.705155330 0.188740820
0.355799770 0.592266960 0.160589740
0.460792040 0.633849050 0.088635580
0.633146520 0.715169230 0.260790730
0.663812580 0.643426130 0.159938880
0.700569930 0.608032270 0.279893490
0.565940520 0.580608290 0.569615580
0.669040040 0.504437220 0.643667750
0.528800940 0.503957700 0.691257830
0.663741370 0.295573290 0.634362700
0.559130110 0.230755840 0.551140550
0.522717920 0.295226650 0.680008840
0.602871900 0.309228250 0.217107780
0.592665000 0.173525700 0.275122840
0.640195570 0.286113230 0.359107980
0.300473960 0.274658160 0.273129240
0.389272910 0.167302350 0.222861230
0.399055700 0.303425430 0.165804060
0.154408170 0.267336770 0.503631190
0.259109200 0.273312850 0.608666600
0.290772780 0.215972840 0.476082350
0.230580780 0.478978930 0.622322300
0.126427050 0.472439510 0.516746280
0.243862230 0.560377340 0.498917430
0.496803050 0.709664070 0.332589440
0.411763070 0.749649700 0.470747850
0.492838790 0.527664930 0.094360820
0.410944530 0.664159160 0.463149520
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 72
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 5781
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 3 9 27 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 19.57 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -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= -0.329E-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 = 118.71 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 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 = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.15 284.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.628978 1.188596 5.382650 0.395614
Thomas-Fermi vector in A = 1.691109
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 23
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 : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.43746612 0.41514719 0.42795387
0.27455954 0.38985059 0.47475220
0.46686108 0.28238353 0.32959195
0.56223887 0.40638726 0.54541363
0.55218667 0.64473394 0.35404345
0.43517697 0.62409679 0.16651331
0.63276807 0.63538429 0.23820147
0.58148802 0.50314260 0.61548521
0.57646250 0.30243735 0.60532877
0.58058858 0.26277761 0.29368856
0.38534884 0.25662478 0.24414244
0.24422907 0.28187022 0.51817796
0.21705588 0.47943368 0.53105737
0.42517981 0.70515533 0.18874082
0.35579977 0.59226696 0.16058974
0.46079204 0.63384905 0.08863558
0.63314652 0.71516923 0.26079073
0.66381258 0.64342613 0.15993888
0.70056993 0.60803227 0.27989349
0.56594052 0.58060829 0.56961558
0.66904004 0.50443722 0.64366775
0.52880094 0.50395770 0.69125783
0.66374137 0.29557329 0.63436270
0.55913011 0.23075584 0.55114055
0.52271792 0.29522665 0.68000884
0.60287190 0.30922825 0.21710778
0.59266500 0.17352570 0.27512284
0.64019557 0.28611323 0.35910798
0.30047396 0.27465816 0.27312924
0.38927291 0.16730235 0.22286123
0.39905570 0.30342543 0.16580406
0.15440817 0.26733677 0.50363119
0.25910920 0.27331285 0.60866660
0.29077278 0.21597284 0.47608235
0.23058078 0.47897893 0.62232230
0.12642705 0.47243951 0.51674628
0.24386223 0.56037734 0.49891743
0.49680305 0.70966407 0.33258944
0.41176307 0.74964970 0.47074785
0.49283879 0.52766493 0.09436082
0.41094453 0.66415916 0.46314952
position of ions in cartesian coordinates (Angst):
5.24959344 4.98176628 5.13544644
3.29471448 4.67820708 5.69702640
5.60233296 3.38860236 3.95510340
6.74686644 4.87664712 6.54496356
6.62624004 7.73680728 4.24852140
5.22212364 7.48916148 1.99815972
7.59321684 7.62461148 2.85841764
6.97785624 6.03771120 7.38582252
6.91755000 3.62924820 7.26394524
6.96706296 3.15333132 3.52426272
4.62418608 3.07949736 2.92970928
2.93074884 3.38244264 6.21813552
2.60467056 5.75320416 6.37268844
5.10215772 8.46186396 2.26488984
4.26959724 7.10720352 1.92707688
5.52950448 7.60618860 1.06362696
7.59775824 8.58203076 3.12948876
7.96575096 7.72111356 1.91926656
8.40683916 7.29638724 3.35872188
6.79128624 6.96729948 6.83538696
8.02848048 6.05324664 7.72401300
6.34561128 6.04749240 8.29509396
7.96489644 3.54687948 7.61235240
6.70956132 2.76907008 6.61368660
6.27261504 3.54271980 8.16010608
7.23446280 3.71073900 2.60529336
7.11198000 2.08230840 3.30147408
7.68234684 3.43335876 4.30929576
3.60568752 3.29589792 3.27755088
4.67127492 2.00762820 2.67433476
4.78866840 3.64110516 1.98964872
1.85289804 3.20804124 6.04357428
3.10931040 3.27975420 7.30399920
3.48927336 2.59167408 5.71298820
2.76696936 5.74774716 7.46786760
1.51712460 5.66927412 6.20095536
2.92634676 6.72452808 5.98700916
5.96163660 8.51596884 3.99107328
4.94115684 8.99579640 5.64897420
5.91406548 6.33197916 1.13232984
4.93133436 7.96990992 5.55779424
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 IYMIN= -20 IZMIN= -20
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 208369. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4372. kBytes
fftplans : 20519. kBytes
grid : 55392. kBytes
one-center: 637. kBytes
wavefun : 97449. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 98.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2295
Maximum index for augmentation-charges 1802 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.6207637E+03 (-0.3088572E+04)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -7958.37878487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.27750701
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = -0.00126157
eigenvalues EBANDS = -741.63983121
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 620.76365120 eV
energy without entropy = 620.76491277 energy(sigma->0) = 620.76407172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.6780751E+03 (-0.6560153E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -7958.37878487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.27750701
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01015324
eigenvalues EBANDS = -1419.72630481
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.31140759 eV
energy without entropy = -57.32156082 energy(sigma->0) = -57.31479200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1608105E+03 (-0.1592698E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -7958.37878487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.27750701
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01273006
eigenvalues EBANDS = -1580.53941188
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.12193784 eV
energy without entropy = -218.13466790 energy(sigma->0) = -218.12618119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.9384960E+01 (-0.9349770E+01)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -7958.37878487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.27750701
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01159942
eigenvalues EBANDS = -1589.92324145
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227.50689805 eV
energy without entropy = -227.51849747 energy(sigma->0) = -227.51076452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) :-0.1733236E+00 (-0.1732016E+00)
number of electron 98.0000031 magnetization
augmentation part 10.9719271 magnetization
Broyden mixing:
rms(total) = 0.27458E+01 rms(broyden)= 0.27434E+01
rms(prec ) = 0.35177E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -7958.37878487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.27750701
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -1590.09656151
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227.68022164 eV
energy without entropy = -227.69181753 energy(sigma->0) = -227.68408694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) : 0.2331362E+02 (-0.6170945E+01)
number of electron 98.0000060 magnetization
augmentation part 10.0674522 magnetization
Broyden mixing:
rms(total) = 0.16308E+01 rms(broyden)= 0.16289E+01
rms(prec ) = 0.19996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8141.97948049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.97060592
PAW double counting = 5037.31554234 -5083.81947017
entropy T*S EENTRO = -0.10857809
eigenvalues EBANDS = -1395.21826417
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.36660494 eV
energy without entropy = -204.25802685 energy(sigma->0) = -204.33041225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.8244881E+00 (-0.5883273E+01)
number of electron 98.0000034 magnetization
augmentation part 10.3021775 magnetization
Broyden mixing:
rms(total) = 0.11291E+01 rms(broyden)= 0.11269E+01
rms(prec ) = 0.14001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
1.3953 0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8187.96421838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46812669
PAW double counting = 6033.71069389 -6082.39209582
entropy T*S EENTRO = 0.02602964
eigenvalues EBANDS = -1348.86369261
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.54211687 eV
energy without entropy = -203.56814651 energy(sigma->0) = -203.55079342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.2787129E+01 (-0.4000496E+00)
number of electron 98.0000036 magnetization
augmentation part 10.2296441 magnetization
Broyden mixing:
rms(total) = 0.63103E+00 rms(broyden)= 0.63078E+00
rms(prec ) = 0.79025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
2.0392 1.0804 0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8243.22533722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70022230
PAW double counting = 6924.98869890 -6975.58173267
entropy T*S EENTRO = 0.03429742
eigenvalues EBANDS = -1292.14417678
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.75498833 eV
energy without entropy = -200.78928575 energy(sigma->0) = -200.76642080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.1682412E+00 (-0.7169112E+00)
number of electron 98.0000056 magnetization
augmentation part 9.8570695 magnetization
Broyden mixing:
rms(total) = 0.95954E+00 rms(broyden)= 0.95510E+00
rms(prec ) = 0.12983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
2.1689 1.1479 0.4617 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8290.57550852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59575880
PAW double counting = 7784.88117595 -7836.19974408
entropy T*S EENTRO = -0.02750381
eigenvalues EBANDS = -1246.73396518
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.58674711 eV
energy without entropy = -200.55924330 energy(sigma->0) = -200.57757918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1503
total energy-change (2. order) : 0.7052417E+00 (-0.6901689E+00)
number of electron 98.0000045 magnetization
augmentation part 10.1102726 magnetization
Broyden mixing:
rms(total) = 0.32098E+00 rms(broyden)= 0.31304E+00
rms(prec ) = 0.39926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
2.2072 1.2454 0.6834 0.6834 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8301.00588855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88744716
PAW double counting = 7939.11329495 -7991.16971928
entropy T*S EENTRO = 0.04448070
eigenvalues EBANDS = -1235.22416013
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.88150542 eV
energy without entropy = -199.92598612 energy(sigma->0) = -199.89633232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1359
total energy-change (2. order) :-0.2103659E-02 (-0.1832896E+00)
number of electron 98.0000039 magnetization
augmentation part 10.1672790 magnetization
Broyden mixing:
rms(total) = 0.18629E+00 rms(broyden)= 0.18487E+00
rms(prec ) = 0.28085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0305
2.1335 1.4907 0.9711 0.6480 0.6480 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8306.72390407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98997885
PAW double counting = 7973.23480255 -8025.06803543
entropy T*S EENTRO = 0.04983053
eigenvalues EBANDS = -1229.83932123
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.88360908 eV
energy without entropy = -199.93343961 energy(sigma->0) = -199.90021926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) : 0.9486124E-01 (-0.3402007E-01)
number of electron 98.0000041 magnetization
augmentation part 10.1425716 magnetization
Broyden mixing:
rms(total) = 0.77590E-01 rms(broyden)= 0.77405E-01
rms(prec ) = 0.12992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0125
2.0511 1.7714 0.9180 0.8224 0.6185 0.6185 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8316.23631300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.23355489
PAW double counting = 7977.69303649 -8029.37825199
entropy T*S EENTRO = 0.06175513
eigenvalues EBANDS = -1220.63556909
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.78874784 eV
energy without entropy = -199.85050297 energy(sigma->0) = -199.80933289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) : 0.9263916E-02 (-0.1891987E-01)
number of electron 98.0000044 magnetization
augmentation part 10.1086043 magnetization
Broyden mixing:
rms(total) = 0.11929E+00 rms(broyden)= 0.11897E+00
rms(prec ) = 0.16033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
2.1100 2.1100 0.9949 0.9949 0.6810 0.6403 0.6403 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8324.72928740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42148158
PAW double counting = 7964.91948431 -8016.41750464
entropy T*S EENTRO = 0.03836834
eigenvalues EBANDS = -1212.48506583
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.77948393 eV
energy without entropy = -199.81785226 energy(sigma->0) = -199.79227337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) : 0.1488835E-01 (-0.1177120E-01)
number of electron 98.0000042 magnetization
augmentation part 10.1278578 magnetization
Broyden mixing:
rms(total) = 0.29555E-01 rms(broyden)= 0.29051E-01
rms(prec ) = 0.61027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
2.6110 2.6110 1.0295 1.0129 1.0129 0.6481 0.6481 0.6413 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8330.56341487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47076309
PAW double counting = 7935.68413836 -7987.08583882
entropy T*S EENTRO = 0.05199871
eigenvalues EBANDS = -1206.79528178
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.76459558 eV
energy without entropy = -199.81659429 energy(sigma->0) = -199.78192848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1359
total energy-change (2. order) :-0.7315548E-02 (-0.7795959E-02)
number of electron 98.0000044 magnetization
augmentation part 10.1049896 magnetization
Broyden mixing:
rms(total) = 0.81274E-01 rms(broyden)= 0.81004E-01
rms(prec ) = 0.11425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1446
2.6141 2.6141 1.2301 1.2301 0.9065 0.2894 0.6078 0.6078 0.6733 0.6733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8340.87400220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64334302
PAW double counting = 7906.35231592 -7957.63815269
entropy T*S EENTRO = 0.02726263
eigenvalues EBANDS = -1196.75571753
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.77191113 eV
energy without entropy = -199.79917375 energy(sigma->0) = -199.78099867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.4637131E-02 (-0.3606144E-02)
number of electron 98.0000042 magnetization
augmentation part 10.1197449 magnetization
Broyden mixing:
rms(total) = 0.16581E-01 rms(broyden)= 0.16131E-01
rms(prec ) = 0.28965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
3.2969 2.5585 1.3079 1.3079 1.0107 0.2894 0.6245 0.6245 0.8336 0.7574
0.5723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8342.14490986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64223641
PAW double counting = 7904.14770448 -7955.46956199
entropy T*S EENTRO = 0.04403825
eigenvalues EBANDS = -1195.45982101
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.76727400 eV
energy without entropy = -199.81131224 energy(sigma->0) = -199.78195341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) :-0.6654768E-02 (-0.6888691E-03)
number of electron 98.0000042 magnetization
augmentation part 10.1234724 magnetization
Broyden mixing:
rms(total) = 0.21947E-01 rms(broyden)= 0.21856E-01
rms(prec ) = 0.30107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
3.8779 2.6978 1.9366 1.4181 0.2894 0.9038 0.9038 0.6188 0.6188 0.8863
0.7313 0.5925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8345.27970151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65656030
PAW double counting = 7893.73227664 -7945.03178418
entropy T*S EENTRO = 0.04554670
eigenvalues EBANDS = -1192.36986643
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.77392876 eV
energy without entropy = -199.81947546 energy(sigma->0) = -199.78911100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1503
total energy-change (2. order) :-0.5464201E-02 (-0.5859978E-03)
number of electron 98.0000042 magnetization
augmentation part 10.1195325 magnetization
Broyden mixing:
rms(total) = 0.14135E-01 rms(broyden)= 0.14062E-01
rms(prec ) = 0.21770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
4.8013 2.4389 2.0884 1.4470 1.0511 0.9905 0.9905 0.2894 0.6140 0.6140
0.6756 0.6756 0.5889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8346.99960949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66660010
PAW double counting = 7895.26019623 -7946.57012500
entropy T*S EENTRO = 0.04523753
eigenvalues EBANDS = -1190.65473205
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.77939296 eV
energy without entropy = -199.82463049 energy(sigma->0) = -199.79447214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1359
total energy-change (2. order) :-0.2636131E-02 (-0.1854383E-03)
number of electron 98.0000042 magnetization
augmentation part 10.1222680 magnetization
Broyden mixing:
rms(total) = 0.54726E-02 rms(broyden)= 0.54029E-02
rms(prec ) = 0.92153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
5.1152 2.7017 2.3465 1.9790 1.1827 1.1827 0.2894 0.8893 0.8893 0.6115
0.6115 0.6997 0.6997 0.5768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8347.76305151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66687719
PAW double counting = 7896.50216859 -7947.80185867
entropy T*S EENTRO = 0.04682907
eigenvalues EBANDS = -1189.90603350
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.78202910 eV
energy without entropy = -199.82885816 energy(sigma->0) = -199.79763878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.5371311E-02 (-0.8227221E-04)
number of electron 98.0000042 magnetization
augmentation part 10.1223859 magnetization
Broyden mixing:
rms(total) = 0.28218E-02 rms(broyden)= 0.28117E-02
rms(prec ) = 0.49155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
5.9610 3.0849 2.3385 2.0072 1.3738 0.2894 1.0148 1.0148 0.8855 0.8855
0.6117 0.6117 0.6846 0.6846 0.5777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8348.45784914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66052688
PAW double counting = 7901.45747132 -7952.76596031
entropy T*S EENTRO = 0.04703781
eigenvalues EBANDS = -1189.20166669
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.78740041 eV
energy without entropy = -199.83443822 energy(sigma->0) = -199.80307968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) :-0.1826428E-02 (-0.2020009E-04)
number of electron 98.0000042 magnetization
augmentation part 10.1221984 magnetization
Broyden mixing:
rms(total) = 0.27981E-02 rms(broyden)= 0.27948E-02
rms(prec ) = 0.39773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
6.7165 3.4134 2.3203 2.3203 1.4332 1.4332 1.0437 1.0437 0.2894 0.8589
0.8589 0.6114 0.6114 0.6898 0.6898 0.5769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8348.61036626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65868314
PAW double counting = 7901.58602636 -7952.89404009
entropy T*S EENTRO = 0.04707440
eigenvalues EBANDS = -1189.04964411
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.78922683 eV
energy without entropy = -199.83630123 energy(sigma->0) = -199.80491830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.1524317E-02 (-0.2198917E-04)
number of electron 98.0000042 magnetization
augmentation part 10.1224102 magnetization
Broyden mixing:
rms(total) = 0.15564E-02 rms(broyden)= 0.15522E-02
rms(prec ) = 0.22434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
7.3588 4.0984 2.3672 2.3672 1.6847 1.2324 1.2324 1.0563 1.0563 0.2894
0.8707 0.8707 0.6114 0.6114 0.6900 0.6900 0.5769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8348.58886894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65400726
PAW double counting = 7900.73429728 -7952.04248754
entropy T*S EENTRO = 0.04742473
eigenvalues EBANDS = -1189.06816368
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.79075115 eV
energy without entropy = -199.83817588 energy(sigma->0) = -199.80655940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.4412009E-03 (-0.5703449E-05)
number of electron 98.0000042 magnetization
augmentation part 10.1226975 magnetization
Broyden mixing:
rms(total) = 0.14976E-02 rms(broyden)= 0.14943E-02
rms(prec ) = 0.21949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
7.9149 4.6630 2.4603 2.4603 2.0229 1.4385 1.4385 0.2894 1.0160 1.0160
1.0216 0.8789 0.8789 0.6114 0.6114 0.6900 0.6900 0.5772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8348.59365951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65402434
PAW double counting = 7901.01005246 -7952.31839816
entropy T*S EENTRO = 0.04753042
eigenvalues EBANDS = -1189.06378163
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.79119235 eV
energy without entropy = -199.83872278 energy(sigma->0) = -199.80703583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 999
total energy-change (2. order) :-0.2517455E-03 (-0.2302141E-05)
number of electron 98.0000042 magnetization
augmentation part 10.1224945 magnetization
Broyden mixing:
rms(total) = 0.75340E-03 rms(broyden)= 0.75211E-03
rms(prec ) = 0.11026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7619
8.2792 5.2063 2.8907 2.6095 2.0977 1.6576 1.2366 1.2366 0.2894 1.0346
1.0346 0.9880 0.8673 0.8673 0.6114 0.6114 0.6902 0.6902 0.5771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8348.56632577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65320922
PAW double counting = 7900.64544417 -7951.95216237
entropy T*S EENTRO = 0.04727658
eigenvalues EBANDS = -1189.09192565
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.79144410 eV
energy without entropy = -199.83872067 energy(sigma->0) = -199.80720296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.9084015E-04 (-0.1142668E-05)
number of electron 98.0000042 magnetization
augmentation part 10.1222908 magnetization
Broyden mixing:
rms(total) = 0.22055E-03 rms(broyden)= 0.20888E-03
rms(prec ) = 0.30760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7929
8.4365 5.4726 3.3097 2.4164 2.1694 1.6545 1.5155 1.5155 1.2019 0.2894
0.9962 0.9962 0.9580 0.8737 0.8737 0.6114 0.6114 0.6898 0.6898 0.5771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8348.56126678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65315506
PAW double counting = 7900.48128059 -7951.78758125
entropy T*S EENTRO = 0.04711317
eigenvalues EBANDS = -1189.09727545
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.79153494 eV
energy without entropy = -199.83864811 energy(sigma->0) = -199.80723933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.4154905E-04 (-0.5807972E-06)
number of electron 98.0000042 magnetization
augmentation part 10.1221594 magnetization
Broyden mixing:
rms(total) = 0.50057E-03 rms(broyden)= 0.49879E-03
rms(prec ) = 0.67701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8130
8.6654 5.6109 3.4390 2.5608 2.4030 1.7798 1.7798 1.3030 1.3030 0.2894
0.6114 0.6114 1.0177 1.0177 0.8694 0.8694 0.5771 0.6899 0.6899 1.0424
0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8348.56500839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65329030
PAW double counting = 7900.51504503 -7951.82197307
entropy T*S EENTRO = 0.04702493
eigenvalues EBANDS = -1189.09299502
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.79157649 eV
energy without entropy = -199.83860142 energy(sigma->0) = -199.80725146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) :-0.1383883E-04 (-0.2766050E-06)
number of electron 98.0000042 magnetization
augmentation part 10.1222516 magnetization
Broyden mixing:
rms(total) = 0.11937E-03 rms(broyden)= 0.11700E-03
rms(prec ) = 0.15505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8340
8.8314 5.8437 3.8525 2.5057 2.5057 1.9266 1.8044 1.3938 1.3938 0.2894
0.6114 0.6114 1.1298 1.1298 0.5771 0.6900 0.6900 0.8834 0.8834 0.9202
0.9202 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8348.56146747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65300769
PAW double counting = 7900.54886682 -7951.85612622
entropy T*S EENTRO = 0.04709055
eigenvalues EBANDS = -1189.09600141
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.79159033 eV
energy without entropy = -199.83868087 energy(sigma->0) = -199.80728717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) :-0.6831791E-05 (-0.9959468E-07)
number of electron 98.0000042 magnetization
augmentation part 10.1222516 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4240.88335987
-Hartree energ DENC = -8348.56221522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65295993
PAW double counting = 7900.54750390 -7951.85486502
entropy T*S EENTRO = 0.04711050
eigenvalues EBANDS = -1189.09513098
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.79159716 eV
energy without entropy = -199.83870766 energy(sigma->0) = -199.80730066
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.4167 2 -71.8658 3 -72.9418 4 -71.8144 5 -58.9615
6 -57.8460 7 -57.4359 8 -57.4361 9 -57.9785 10 -58.4262
11 -58.4478 12 -57.9787 13 -57.4871 14 -42.3944 15 -41.3800
16 -42.8259 17 -42.6113 18 -42.2105 19 -41.5030 20 -40.0619
21 -40.2675 22 -40.1427 23 -40.6873 24 -40.9292 25 -40.5382
26 -41.0732 27 -41.2295 28 -41.1850 29 -41.2286 30 -41.2509
31 -41.0991 32 -40.6672 33 -40.5714 34 -40.9741 35 -40.1866
36 -40.3015 37 -40.1781 38 -41.3521 39 -41.3731 40 -41.2215
41 -77.3830
E-fermi : -3.2741 XC(G=0): -2.4750 alpha+bet : -1.3568
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0945 2.00000
2 -24.9584 2.00000
3 -24.9388 2.00000
4 -24.8039 2.00000
5 -24.7654 2.00000
6 -21.7448 2.00000
7 -20.9342 2.00000
8 -20.7494 2.00000
9 -20.6446 2.00000
10 -18.1953 2.00000
11 -17.0418 2.00000
12 -16.8805 2.00000
13 -16.1757 2.00000
14 -16.0915 2.00000
15 -14.5699 2.00000
16 -13.9342 2.00000
17 -13.7635 2.00000
18 -13.5421 2.00000
19 -11.7913 2.00000
20 -10.5752 2.00000
21 -10.5359 2.00000
22 -10.3898 2.00000
23 -10.2991 2.00000
24 -10.0261 2.00000
25 -9.8655 2.00000
26 -9.6981 2.00000
27 -9.6609 2.00000
28 -9.6134 2.00000
29 -9.5570 2.00000
30 -9.2388 2.00000
31 -8.9311 2.00000
32 -8.7853 2.00000
33 -8.4895 2.00000
34 -8.2539 2.00000
35 -8.2128 2.00000
36 -8.0241 2.00000
37 -8.0047 2.00000
38 -7.5407 2.00000
39 -7.4404 2.00000
40 -7.2306 2.00000
41 -6.7384 2.00000
42 -6.6503 2.00000
43 -5.4224 2.00000
44 -5.0310 2.00000
45 -4.5447 2.00000
46 -4.1930 2.00000
47 -4.0599 2.00000
48 -3.4768 2.05293
49 -3.4330 1.97726
50 -3.0890 -0.03113
51 -2.2086 -0.00000
52 -1.7490 -0.00000
53 -0.0965 -0.00000
54 0.4845 -0.00000
55 0.6052 -0.00000
56 0.7443 -0.00000
57 0.8295 -0.00000
58 0.8955 -0.00000
59 1.0052 -0.00000
60 1.1815 -0.00000
61 1.3936 -0.00000
62 1.4846 -0.00000
63 1.5883 -0.00000
64 1.6179 -0.00000
65 1.6993 -0.00000
66 1.7519 -0.00000
67 1.8659 -0.00000
68 1.8830 -0.00000
69 1.9606 -0.00000
70 2.0539 0.00000
71 2.0767 0.00000
72 2.3461 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0945 2.00000
2 -24.9584 2.00000
3 -24.9388 2.00000
4 -24.8039 2.00000
5 -24.7654 2.00000
6 -21.7449 2.00000
7 -20.9342 2.00000
8 -20.7494 2.00000
9 -20.6446 2.00000
10 -18.1953 2.00000
11 -17.0419 2.00000
12 -16.8805 2.00000
13 -16.1757 2.00000
14 -16.0915 2.00000
15 -14.5700 2.00000
16 -13.9342 2.00000
17 -13.7635 2.00000
18 -13.5422 2.00000
19 -11.7913 2.00000
20 -10.5752 2.00000
21 -10.5359 2.00000
22 -10.3898 2.00000
23 -10.2992 2.00000
24 -10.0263 2.00000
25 -9.8655 2.00000
26 -9.6980 2.00000
27 -9.6610 2.00000
28 -9.6136 2.00000
29 -9.5573 2.00000
30 -9.2388 2.00000
31 -8.9311 2.00000
32 -8.7853 2.00000
33 -8.4891 2.00000
34 -8.2539 2.00000
35 -8.2124 2.00000
36 -8.0244 2.00000
37 -8.0048 2.00000
38 -7.5408 2.00000
39 -7.4405 2.00000
40 -7.2304 2.00000
41 -6.7377 2.00000
42 -6.6514 2.00000
43 -5.4224 2.00000
44 -5.0308 2.00000
45 -4.5447 2.00000
46 -4.1931 2.00000
47 -4.0601 2.00000
48 -3.4778 2.05390
49 -3.4330 1.97723
50 -3.0884 -0.03214
51 -2.2087 -0.00000
52 -1.7483 -0.00000
53 0.0516 -0.00000
54 0.2431 -0.00000
55 0.5490 -0.00000
56 0.7650 -0.00000
57 0.8872 -0.00000
58 0.9713 -0.00000
59 1.0970 -0.00000
60 1.1500 -0.00000
61 1.2968 -0.00000
62 1.3882 -0.00000
63 1.4569 -0.00000
64 1.5063 -0.00000
65 1.6334 -0.00000
66 1.8366 -0.00000
67 1.9608 -0.00000
68 1.9865 -0.00000
69 2.1066 0.00000
70 2.1959 0.00000
71 2.2305 0.00000
72 2.3681 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0945 2.00000
2 -24.9584 2.00000
3 -24.9388 2.00000
4 -24.8039 2.00000
5 -24.7654 2.00000
6 -21.7449 2.00000
7 -20.9342 2.00000
8 -20.7494 2.00000
9 -20.6446 2.00000
10 -18.1953 2.00000
11 -17.0418 2.00000
12 -16.8806 2.00000
13 -16.1756 2.00000
14 -16.0915 2.00000
15 -14.5700 2.00000
16 -13.9343 2.00000
17 -13.7636 2.00000
18 -13.5421 2.00000
19 -11.7914 2.00000
20 -10.5752 2.00000
21 -10.5360 2.00000
22 -10.3897 2.00000
23 -10.2994 2.00000
24 -10.0262 2.00000
25 -9.8655 2.00000
26 -9.6982 2.00000
27 -9.6608 2.00000
28 -9.6134 2.00000
29 -9.5570 2.00000
30 -9.2388 2.00000
31 -8.9306 2.00000
32 -8.7856 2.00000
33 -8.4893 2.00000
34 -8.2540 2.00000
35 -8.2124 2.00000
36 -8.0239 2.00000
37 -8.0046 2.00000
38 -7.5407 2.00000
39 -7.4414 2.00000
40 -7.2305 2.00000
41 -6.7386 2.00000
42 -6.6504 2.00000
43 -5.4228 2.00000
44 -5.0299 2.00000
45 -4.5449 2.00000
46 -4.1931 2.00000
47 -4.0600 2.00000
48 -3.4769 2.05306
49 -3.4337 1.97912
50 -3.0885 -0.03195
51 -2.2069 -0.00000
52 -1.7482 -0.00000
53 -0.0075 -0.00000
54 0.2577 -0.00000
55 0.6520 -0.00000
56 0.7812 -0.00000
57 0.8543 -0.00000
58 0.9716 -0.00000
59 1.1005 -0.00000
60 1.1925 -0.00000
61 1.2524 -0.00000
62 1.3196 -0.00000
63 1.4168 -0.00000
64 1.5495 -0.00000
65 1.6828 -0.00000
66 1.7966 -0.00000
67 1.9771 -0.00000
68 2.0335 -0.00000
69 2.1046 0.00000
70 2.1924 0.00000
71 2.2648 0.00000
72 2.3315 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0945 2.00000
2 -24.9584 2.00000
3 -24.9388 2.00000
4 -24.8039 2.00000
5 -24.7654 2.00000
6 -21.7448 2.00000
7 -20.9342 2.00000
8 -20.7494 2.00000
9 -20.6446 2.00000
10 -18.1953 2.00000
11 -17.0418 2.00000
12 -16.8805 2.00000
13 -16.1757 2.00000
14 -16.0915 2.00000
15 -14.5700 2.00000
16 -13.9342 2.00000
17 -13.7636 2.00000
18 -13.5422 2.00000
19 -11.7913 2.00000
20 -10.5752 2.00000
21 -10.5360 2.00000
22 -10.3896 2.00000
23 -10.2993 2.00000
24 -10.0262 2.00000
25 -9.8653 2.00000
26 -9.6981 2.00000
27 -9.6610 2.00000
28 -9.6135 2.00000
29 -9.5570 2.00000
30 -9.2388 2.00000
31 -8.9312 2.00000
32 -8.7854 2.00000
33 -8.4895 2.00000
34 -8.2538 2.00000
35 -8.2128 2.00000
36 -8.0241 2.00000
37 -8.0047 2.00000
38 -7.5407 2.00000
39 -7.4406 2.00000
40 -7.2305 2.00000
41 -6.7386 2.00000
42 -6.6503 2.00000
43 -5.4231 2.00000
44 -5.0309 2.00000
45 -4.5442 2.00000
46 -4.1929 2.00000
47 -4.0578 2.00000
48 -3.4748 2.05095
49 -3.4354 1.98343
50 -3.0875 -0.03343
51 -2.2155 -0.00000
52 -1.7471 -0.00000
53 0.0350 -0.00000
54 0.2012 -0.00000
55 0.6382 -0.00000
56 0.7875 -0.00000
57 0.8538 -0.00000
58 0.9850 -0.00000
59 1.0051 -0.00000
60 1.1354 -0.00000
61 1.2801 -0.00000
62 1.4087 -0.00000
63 1.5183 -0.00000
64 1.5563 -0.00000
65 1.6935 -0.00000
66 1.8707 -0.00000
67 1.9761 -0.00000
68 2.0230 -0.00000
69 2.1456 0.00000
70 2.1604 0.00000
71 2.1911 0.00000
72 2.2414 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.0944 2.00000
2 -24.9584 2.00000
3 -24.9388 2.00000
4 -24.8039 2.00000
5 -24.7654 2.00000
6 -21.7448 2.00000
7 -20.9342 2.00000
8 -20.7493 2.00000
9 -20.6445 2.00000
10 -18.1952 2.00000
11 -17.0418 2.00000
12 -16.8804 2.00000
13 -16.1756 2.00000
14 -16.0915 2.00000
15 -14.5699 2.00000
16 -13.9342 2.00000
17 -13.7635 2.00000
18 -13.5421 2.00000
19 -11.7913 2.00000
20 -10.5750 2.00000
21 -10.5359 2.00000
22 -10.3895 2.00000
23 -10.2992 2.00000
24 -10.0262 2.00000
25 -9.8655 2.00000
26 -9.6980 2.00000
27 -9.6609 2.00000
28 -9.6135 2.00000
29 -9.5571 2.00000
30 -9.2386 2.00000
31 -8.9305 2.00000
32 -8.7856 2.00000
33 -8.4890 2.00000
34 -8.2539 2.00000
35 -8.2118 2.00000
36 -8.0240 2.00000
37 -8.0047 2.00000
38 -7.5407 2.00000
39 -7.4414 2.00000
40 -7.2303 2.00000
41 -6.7376 2.00000
42 -6.6512 2.00000
43 -5.4225 2.00000
44 -5.0295 2.00000
45 -4.5448 2.00000
46 -4.1927 2.00000
47 -4.0598 2.00000
48 -3.4780 2.05400
49 -3.4334 1.97817
50 -3.0877 -0.03315
51 -2.2069 -0.00000
52 -1.7474 -0.00000
53 0.0829 -0.00000
54 0.3878 -0.00000
55 0.4704 -0.00000
56 0.5872 -0.00000
57 0.7268 -0.00000
58 1.0352 -0.00000
59 1.0970 -0.00000
60 1.1743 -0.00000
61 1.2775 -0.00000
62 1.4083 -0.00000
63 1.4595 -0.00000
64 1.6020 -0.00000
65 1.6851 -0.00000
66 1.8042 -0.00000
67 1.9256 -0.00000
68 2.0510 0.00000
69 2.1798 0.00000
70 2.2223 0.00000
71 2.2416 0.00000
72 2.3743 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0945 2.00000
2 -24.9584 2.00000
3 -24.9388 2.00000
4 -24.8039 2.00000
5 -24.7654 2.00000
6 -21.7448 2.00000
7 -20.9342 2.00000
8 -20.7493 2.00000
9 -20.6445 2.00000
10 -18.1952 2.00000
11 -17.0418 2.00000
12 -16.8805 2.00000
13 -16.1756 2.00000
14 -16.0915 2.00000
15 -14.5699 2.00000
16 -13.9341 2.00000
17 -13.7636 2.00000
18 -13.5420 2.00000
19 -11.7912 2.00000
20 -10.5751 2.00000
21 -10.5359 2.00000
22 -10.3894 2.00000
23 -10.2995 2.00000
24 -10.0260 2.00000
25 -9.8653 2.00000
26 -9.6981 2.00000
27 -9.6608 2.00000
28 -9.6134 2.00000
29 -9.5569 2.00000
30 -9.2387 2.00000
31 -8.9306 2.00000
32 -8.7856 2.00000
33 -8.4893 2.00000
34 -8.2536 2.00000
35 -8.2123 2.00000
36 -8.0238 2.00000
37 -8.0044 2.00000
38 -7.5406 2.00000
39 -7.4413 2.00000
40 -7.2303 2.00000
41 -6.7387 2.00000
42 -6.6503 2.00000
43 -5.4231 2.00000
44 -5.0296 2.00000
45 -4.5441 2.00000
46 -4.1928 2.00000
47 -4.0577 2.00000
48 -3.4745 2.05064
49 -3.4359 1.98452
50 -3.0869 -0.03435
51 -2.2136 -0.00000
52 -1.7461 -0.00000
53 0.1180 -0.00000
54 0.2615 -0.00000
55 0.4903 -0.00000
56 0.5281 -0.00000
57 0.8685 -0.00000
58 0.9929 -0.00000
59 1.1168 -0.00000
60 1.2684 -0.00000
61 1.2955 -0.00000
62 1.4294 -0.00000
63 1.4884 -0.00000
64 1.5866 -0.00000
65 1.7127 -0.00000
66 1.7451 -0.00000
67 1.9194 -0.00000
68 1.9614 -0.00000
69 2.0391 -0.00000
70 2.0699 0.00000
71 2.2917 0.00000
72 2.4245 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0944 2.00000
2 -24.9584 2.00000
3 -24.9388 2.00000
4 -24.8038 2.00000
5 -24.7654 2.00000
6 -21.7448 2.00000
7 -20.9342 2.00000
8 -20.7493 2.00000
9 -20.6444 2.00000
10 -18.1952 2.00000
11 -17.0418 2.00000
12 -16.8805 2.00000
13 -16.1757 2.00000
14 -16.0915 2.00000
15 -14.5699 2.00000
16 -13.9342 2.00000
17 -13.7635 2.00000
18 -13.5422 2.00000
19 -11.7912 2.00000
20 -10.5750 2.00000
21 -10.5358 2.00000
22 -10.3895 2.00000
23 -10.2992 2.00000
24 -10.0262 2.00000
25 -9.8653 2.00000
26 -9.6979 2.00000
27 -9.6609 2.00000
28 -9.6136 2.00000
29 -9.5571 2.00000
30 -9.2385 2.00000
31 -8.9309 2.00000
32 -8.7852 2.00000
33 -8.4891 2.00000
34 -8.2536 2.00000
35 -8.2123 2.00000
36 -8.0243 2.00000
37 -8.0048 2.00000
38 -7.5405 2.00000
39 -7.4403 2.00000
40 -7.2304 2.00000
41 -6.7378 2.00000
42 -6.6513 2.00000
43 -5.4228 2.00000
44 -5.0306 2.00000
45 -4.5441 2.00000
46 -4.1928 2.00000
47 -4.0576 2.00000
48 -3.4758 2.05198
49 -3.4351 1.98256
50 -3.0868 -0.03451
51 -2.2150 -0.00000
52 -1.7465 -0.00000
53 0.1689 -0.00000
54 0.2828 -0.00000
55 0.4164 -0.00000
56 0.5610 -0.00000
57 0.8086 -0.00000
58 1.0514 -0.00000
59 1.0920 -0.00000
60 1.2504 -0.00000
61 1.3303 -0.00000
62 1.3642 -0.00000
63 1.4480 -0.00000
64 1.5070 -0.00000
65 1.7183 -0.00000
66 1.7418 -0.00000
67 1.8357 -0.00000
68 2.0139 -0.00000
69 2.1520 0.00000
70 2.2533 0.00000
71 2.3092 0.00000
72 2.4259 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.0945 2.00000
2 -24.9584 2.00000
3 -24.9388 2.00000
4 -24.8039 2.00000
5 -24.7654 2.00000
6 -21.7448 2.00000
7 -20.9342 2.00000
8 -20.7494 2.00000
9 -20.6445 2.00000
10 -18.1952 2.00000
11 -17.0418 2.00000
12 -16.8805 2.00000
13 -16.1756 2.00000
14 -16.0915 2.00000
15 -14.5699 2.00000
16 -13.9341 2.00000
17 -13.7636 2.00000
18 -13.5421 2.00000
19 -11.7913 2.00000
20 -10.5751 2.00000
21 -10.5358 2.00000
22 -10.3894 2.00000
23 -10.2994 2.00000
24 -10.0261 2.00000
25 -9.8653 2.00000
26 -9.6980 2.00000
27 -9.6609 2.00000
28 -9.6135 2.00000
29 -9.5570 2.00000
30 -9.2387 2.00000
31 -8.9306 2.00000
32 -8.7857 2.00000
33 -8.4890 2.00000
34 -8.2538 2.00000
35 -8.2119 2.00000
36 -8.0240 2.00000
37 -8.0045 2.00000
38 -7.5408 2.00000
39 -7.4414 2.00000
40 -7.2303 2.00000
41 -6.7379 2.00000
42 -6.6514 2.00000
43 -5.4230 2.00000
44 -5.0295 2.00000
45 -4.5444 2.00000
46 -4.1929 2.00000
47 -4.0576 2.00000
48 -3.4758 2.05197
49 -3.4357 1.98410
50 -3.0863 -0.03516
51 -2.2134 -0.00000
52 -1.7456 -0.00000
53 0.1877 -0.00000
54 0.3596 -0.00000
55 0.5405 -0.00000
56 0.5652 -0.00000
57 0.6854 -0.00000
58 0.8364 -0.00000
59 0.9666 -0.00000
60 0.9968 -0.00000
61 1.0787 -0.00000
62 1.4246 -0.00000
63 1.6085 -0.00000
64 1.8686 -0.00000
65 1.9574 -0.00000
66 2.0396 -0.00000
67 2.0845 0.00000
68 2.1973 0.00000
69 2.2089 0.00000
70 2.2726 0.00000
71 2.3173 0.00000
72 2.3927 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.622 -0.000 -0.007 0.040 0.005 7.340 -0.000 0.003
-0.000 -24.648 0.026 0.001 -0.051 -0.000 7.353 -0.013
-0.007 0.026 -24.574 0.003 -0.071 0.003 -0.013 7.318
0.040 0.001 0.003 -24.519 0.008 -0.019 -0.001 -0.001
0.005 -0.051 -0.071 0.008 -24.598 -0.002 0.024 0.034
7.340 -0.000 0.003 -0.019 -0.002 2.515 0.000 -0.001
-0.000 7.353 -0.013 -0.001 0.024 0.000 2.511 0.005
0.003 -0.013 7.318 -0.001 0.034 -0.001 0.005 2.525
-0.019 -0.001 -0.001 7.292 -0.004 0.009 0.000 0.001
-0.002 0.024 0.034 -0.004 7.330 0.000 -0.010 -0.015
-0.000 0.003 0.001 0.000 0.003 -0.002 -0.005 0.001
-0.000 -0.009 -0.003 -0.001 -0.012 0.003 0.010 0.000
0.000 -0.006 -0.004 0.000 -0.006 -0.001 0.002 0.007
0.000 0.006 -0.007 0.000 0.000 -0.000 -0.010 0.000
0.006 0.000 0.000 -0.005 -0.000 -0.010 -0.000 -0.000
0.000 -0.010 -0.006 0.000 -0.010 -0.002 0.004 0.011
0.000 0.009 -0.011 0.001 0.001 -0.000 -0.016 0.000
0.010 0.000 0.001 -0.008 -0.001 -0.017 -0.000 -0.001
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 0.000 0.000 0.000 0.006 -0.003 -0.001 0.000 0.003 -0.001 -0.000 0.029 0.025 -0.057 -0.018
-0.000 2.003 0.000 -0.001 -0.001 -0.003 0.014 0.001 -0.003 -0.007 0.004 0.009 -0.072 -0.098 0.025 0.039
0.000 0.000 2.002 0.001 -0.000 -0.001 0.001 0.009 0.004 -0.004 0.005 0.001 0.013 0.042 0.070 -0.005
0.000 -0.001 0.001 2.003 -0.000 -0.000 -0.003 0.004 0.019 0.002 -0.001 0.001 0.025 0.078 0.168 -0.015
0.000 -0.001 -0.000 -0.000 2.002 0.003 -0.007 -0.004 0.002 0.017 0.003 0.009 0.058 0.117 -0.070 -0.033
0.006 -0.003 -0.001 -0.000 0.003 0.029 -0.018 -0.010 -0.004 0.022 -0.005 -0.002 0.086 0.075 -0.161 -0.025
-0.003 0.014 0.001 -0.003 -0.007 -0.018 0.068 0.008 -0.014 -0.049 0.053 0.011 -0.269 -0.305 0.080 0.081
-0.001 0.001 0.009 0.004 -0.004 -0.010 0.008 0.061 0.017 -0.029 0.023 -0.007 0.055 0.011 0.206 -0.010
0.000 -0.003 0.004 0.019 0.002 -0.004 -0.014 0.017 0.112 0.017 0.005 0.004 0.073 0.225 0.405 -0.025
0.003 -0.007 -0.004 0.002 0.017 0.022 -0.049 -0.029 0.017 0.118 0.056 0.006 0.217 0.314 -0.200 -0.068
-0.001 0.004 0.005 -0.001 0.003 -0.005 0.053 0.023 0.005 0.056 1.754 0.069 -0.403 0.110 -0.013 0.220
-0.000 0.009 0.001 0.001 0.009 -0.002 0.011 -0.007 0.004 0.006 0.069 0.012 -0.097 0.016 -0.001 0.032
0.029 -0.072 0.013 0.025 0.058 0.086 -0.269 0.055 0.073 0.217 -0.403 -0.097 2.376 0.952 -0.102 -0.717
0.025 -0.098 0.042 0.078 0.117 0.075 -0.305 0.011 0.225 0.314 0.110 0.016 0.952 3.198 0.155 -0.360
-0.057 0.025 0.070 0.168 -0.070 -0.161 0.080 0.206 0.405 -0.200 -0.013 -0.001 -0.102 0.155 4.003 0.043
-0.018 0.039 -0.005 -0.015 -0.033 -0.025 0.081 -0.010 -0.025 -0.068 0.220 0.032 -0.717 -0.360 0.043 0.241
-0.015 0.056 -0.028 -0.047 -0.070 -0.024 0.095 -0.002 -0.072 -0.106 -0.063 -0.005 -0.359 -0.921 -0.069 0.129
0.031 -0.015 -0.041 -0.102 0.042 0.051 -0.024 -0.063 -0.121 0.063 0.005 0.000 0.043 -0.069 -1.264 -0.016
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.72891 23.72891 23.72891
Ewald 1060.40380 1860.90248 1319.57024 102.77327 287.59332 -235.48767
Hartree 2441.24041 3150.87298 2756.45113 130.27082 149.87938 -186.33588
E(xc) -382.31923 -382.17309 -382.50173 -0.29965 0.53325 -0.44812
Local -4578.74696 -6050.45775 -5163.75554 -236.29529 -424.06487 416.76327
n-local -101.66104 -107.20444 -108.79499 0.86170 6.38668 -0.00130
augment 191.63548 190.52732 191.27504 0.18415 -0.90729 0.08749
Kinetic 1349.98486 1316.51841 1368.07404 2.49687 -20.56668 8.17536
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2662489 2.7148159 4.0471129 -0.0081331 -1.1462057 2.7531504
in kB 3.9556060 2.5171392 3.7524262 -0.0075409 -1.0627459 2.5526823
external PRESSURE = 3.4083905 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.279E+02 -.158E+03 0.998E+02 -.279E+02 0.159E+03 -.971E+02 0.164E+00 0.639E+00 -.197E+01 -.426E-03 -.602E-04 0.171E-02
0.234E+03 0.218E+02 0.125E+02 -.234E+03 -.199E+02 -.301E+02 0.320E+00 -.166E+01 0.173E+02 -.444E-03 -.144E-04 0.271E-03
-.258E+02 0.217E+03 0.952E+02 0.217E+02 -.222E+03 -.783E+02 0.424E+01 0.468E+01 -.175E+02 0.161E-04 -.327E-03 -.189E-03
-.204E+03 0.145E+02 -.106E+03 0.213E+03 -.128E+02 0.894E+02 -.882E+01 -.154E+01 0.165E+02 0.363E-03 0.763E-04 0.357E-03
-.989E+02 -.954E+02 -.179E+02 0.104E+03 0.906E+02 0.278E+02 -.431E+01 0.275E+01 -.114E+02 -.108E-03 0.200E-03 0.329E-04
0.344E+02 -.403E+02 0.965E+02 -.374E+02 0.390E+02 -.900E+02 0.312E+01 -.353E+01 -.670E+01 0.383E-04 0.503E-04 -.528E-04
-.110E+03 -.278E+02 0.113E+03 0.105E+03 0.214E+02 -.113E+03 0.282E+01 0.428E+01 0.358E+01 -.884E-04 0.826E-04 0.237E-04
-.120E+03 -.143E+03 -.188E+03 0.120E+03 0.147E+03 0.189E+03 -.260E+00 -.380E+01 -.148E+01 0.176E-05 -.248E-03 -.228E-04
-.108E+03 0.187E+03 -.171E+03 0.109E+03 -.189E+03 0.173E+03 -.534E+00 0.223E+01 -.191E+01 0.433E-04 0.386E-03 -.671E-05
-.210E+03 0.124E+03 0.119E+03 0.214E+03 -.124E+03 -.120E+03 -.366E+01 0.358E+00 0.105E+01 0.424E-03 -.178E-03 -.135E-03
0.129E+03 0.129E+03 0.203E+03 -.131E+03 -.129E+03 -.206E+03 0.262E+01 0.584E+00 0.268E+01 -.317E-03 -.249E-03 -.337E-03
0.160E+03 0.201E+03 -.990E+02 -.161E+03 -.203E+03 0.101E+03 0.119E+01 0.257E+01 -.151E+01 -.153E-03 0.122E-03 0.575E-04
0.204E+03 -.131E+03 -.111E+03 -.205E+03 0.134E+03 0.113E+03 0.132E+01 -.348E+01 -.153E+01 -.113E-04 -.125E-03 -.212E-04
0.237E+02 -.739E+02 0.147E+02 -.238E+02 0.833E+02 -.110E+02 0.127E+01 -.644E+01 -.140E+01 -.664E-05 0.494E-04 0.191E-04
0.690E+02 0.538E+01 0.306E+02 -.775E+02 -.905E+01 -.312E+02 0.619E+01 0.242E+01 0.364E+00 -.357E-04 -.237E-06 -.212E-04
-.974E+01 -.224E+02 0.772E+02 0.125E+02 0.251E+02 -.893E+02 -.234E+01 -.928E+00 0.660E+01 0.202E-04 -.430E-05 -.527E-04
-.331E+02 -.800E+02 0.718E+01 0.336E+02 0.921E+02 -.445E+01 -.986E-01 -.676E+01 -.180E+01 -.293E-04 -.860E-06 0.119E-04
-.464E+02 -.162E+02 0.709E+02 0.491E+02 0.166E+02 -.810E+02 -.287E+01 -.806E+00 0.595E+01 -.125E-04 0.737E-05 -.979E-05
-.805E+02 0.777E+01 -.101E+02 0.891E+02 -.120E+02 0.154E+02 -.558E+01 0.216E+01 -.354E+01 -.648E-05 0.589E-05 0.783E-05
-.222E+02 -.747E+02 -.137E+02 0.211E+02 0.797E+02 0.107E+02 0.101E+01 -.494E+01 0.289E+01 -.232E-04 -.338E-04 0.771E-05
-.799E+02 -.210E+02 -.444E+02 0.852E+02 0.211E+02 0.461E+02 -.515E+01 -.163E+00 -.164E+01 -.180E-04 -.386E-04 -.931E-05
0.180E+02 -.220E+02 -.841E+02 -.211E+02 0.222E+02 0.886E+02 0.304E+01 -.130E+00 -.437E+01 0.134E-04 -.267E-04 -.162E-04
-.776E+02 0.312E+02 -.428E+02 0.828E+02 -.316E+02 0.445E+02 -.511E+01 0.416E+00 -.170E+01 -.715E-05 0.648E-04 -.138E-04
-.142E+02 0.847E+02 -.139E+01 0.132E+02 -.892E+02 -.188E+01 0.102E+01 0.442E+01 0.325E+01 0.150E-04 0.547E-04 0.267E-04
0.196E+02 0.340E+02 -.808E+02 -.228E+02 -.345E+02 0.852E+02 0.311E+01 0.426E+00 -.434E+01 0.173E-04 0.656E-04 -.214E-04
-.488E+02 -.941E+01 0.740E+02 0.501E+02 0.122E+02 -.785E+02 -.137E+01 -.272E+01 0.447E+01 0.333E-04 -.217E-04 -.189E-04
-.379E+02 0.794E+02 0.286E+02 0.386E+02 -.848E+02 -.297E+02 -.796E+00 0.530E+01 0.109E+01 0.213E-04 -.208E-04 -.110E-04
-.826E+02 0.141E+02 -.169E+02 0.864E+02 -.126E+02 0.209E+02 -.376E+01 -.143E+01 -.402E+01 0.524E-04 -.107E-04 0.735E-05
0.821E+02 0.170E+02 0.252E+02 -.875E+02 -.158E+02 -.234E+02 0.531E+01 -.109E+01 -.173E+01 -.401E-04 -.407E-04 -.167E-04
0.158E+02 0.804E+02 0.420E+02 -.156E+02 -.858E+02 -.433E+02 -.161E+00 0.532E+01 0.130E+01 -.320E-04 -.349E-04 -.131E-04
0.107E+02 -.945E+01 0.864E+02 -.989E+01 0.122E+02 -.910E+02 -.738E+00 -.273E+01 0.460E+01 -.257E-04 -.228E-04 -.472E-04
0.839E+02 0.382E+02 -.159E+01 -.893E+02 -.391E+02 0.731E+00 0.528E+01 0.862E+00 0.863E+00 -.663E-05 0.861E-05 0.248E-04
0.179E+02 0.375E+02 -.820E+02 -.170E+02 -.381E+02 0.875E+02 -.858E+00 0.525E+00 -.530E+01 -.419E-04 0.906E-05 -.131E-04
0.666E+01 0.845E+02 0.743E+01 -.373E+01 -.889E+02 -.101E+02 -.286E+01 0.416E+01 0.259E+01 -.568E-04 -.986E-05 0.295E-04
0.254E+02 -.185E+02 -.855E+02 -.246E+02 0.185E+02 0.909E+02 -.777E+00 -.494E-01 -.529E+01 -.951E-05 -.114E-04 -.132E-04
0.883E+02 -.136E+02 -.328E+01 -.938E+02 0.132E+02 0.242E+01 0.533E+01 0.327E+00 0.852E+00 -.329E-05 -.202E-04 0.851E-05
0.328E+02 -.743E+02 0.221E+01 -.309E+02 0.798E+02 -.422E+01 -.172E+01 -.521E+01 0.199E+01 0.144E-04 0.256E-04 0.467E-05
0.183E+02 -.728E+02 0.199E+02 -.232E+02 0.792E+02 -.213E+02 0.445E+01 -.460E+01 0.144E+01 -.453E-05 0.905E-05 0.547E-04
0.118E+02 -.109E+03 -.215E+02 -.120E+02 0.113E+03 0.217E+02 -.781E-01 -.640E+01 -.749E+00 -.375E-04 -.553E-04 -.195E-04
-.117E+02 0.186E+02 0.475E+02 0.118E+02 -.186E+02 -.453E+02 -.398E+00 0.919E+00 0.851E+00 0.533E-05 -.430E-05 -.576E-04
0.112E+03 -.233E+03 -.901E+02 -.111E+03 0.201E+03 0.929E+02 -.112E+01 0.328E+02 -.227E+01 -.116E-03 -.170E-03 0.309E-03
-----------------------------------------------------------------------------------------------
0.155E+01 -.198E+02 0.186E+01 -.284E-13 0.171E-12 0.426E-13 -.157E+01 0.198E+02 -.184E+01 -.981E-03 -.513E-03 0.184E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24959 4.98177 5.13545 0.194355 1.508945 0.704302
3.29471 4.67821 5.69703 -0.147484 0.286132 -0.294476
5.60233 3.38860 3.95510 0.140150 -0.301559 -0.551815
6.74687 4.87665 6.54496 0.380054 0.117697 -0.060827
6.62624 7.73681 4.24852 0.466876 -2.007063 -1.459870
5.22212 7.48916 1.99816 0.073159 -4.799148 -0.175630
7.59322 7.62461 2.85842 -2.259828 -2.115925 3.495661
6.97786 6.03771 7.38582 0.055385 0.124990 0.065324
6.91755 3.62925 7.26395 -0.155222 -0.061513 0.011413
6.96706 3.15333 3.52426 0.241488 -0.081222 -0.081287
4.62419 3.07950 2.92971 -0.150065 -0.109491 -0.143431
2.93075 3.38244 6.21814 0.008945 -0.150547 0.005261
2.60467 5.75320 6.37269 -0.200313 0.163622 0.036376
5.10216 8.46186 2.26489 1.169284 2.948154 2.284648
4.26960 7.10720 1.92708 -2.345936 -1.252842 -0.227353
5.52950 7.60619 1.06363 0.382355 1.807376 -5.526870
7.59776 8.58203 3.12949 0.416822 5.316420 0.922032
7.96575 7.72111 1.91927 -0.219221 -0.468609 -4.159728
8.40684 7.29639 3.35872 3.075779 -2.068675 1.778154
6.79129 6.96730 6.83539 -0.048797 0.013569 -0.101759
8.02848 6.05325 7.72401 0.134530 -0.076835 0.017359
6.34561 6.04749 8.29509 -0.087893 -0.018994 0.096456
7.96490 3.54688 7.61235 0.039932 -0.008538 -0.009739
6.70956 2.76907 6.61369 0.022031 -0.104850 -0.028826
6.27262 3.54272 8.16011 -0.077867 -0.043306 0.133591
7.23446 3.71074 2.60529 -0.045654 0.033389 -0.059590
7.11198 2.08231 3.30147 -0.049629 -0.093397 -0.015876
7.68235 3.43336 4.30930 -0.029327 0.048664 0.054105
3.60569 3.29590 3.27755 -0.021236 0.051088 0.073645
4.67127 2.00763 2.67433 0.061039 -0.103960 0.003914
4.78867 3.64111 1.98965 0.081305 0.050028 -0.056886
1.85290 3.20804 6.04357 -0.063301 -0.063199 -0.000882
3.10931 3.27975 7.30400 0.004547 -0.022754 0.211746
3.48927 2.59167 5.71299 0.075193 -0.275803 -0.115924
2.76697 5.74775 7.46787 0.003941 0.021383 0.120570
1.51712 5.66927 6.20096 -0.119675 -0.075635 -0.007422
2.92635 6.72453 5.98701 0.141685 0.223429 -0.013672
5.96164 8.51597 3.99107 -0.402563 1.735029 0.016053
4.94116 8.99580 5.64897 -0.285648 -1.989112 -0.483798
5.91407 6.33198 1.13233 -0.348348 0.907970 3.020051
4.93133 7.96991 5.55779 -0.110849 0.935093 0.525000
-----------------------------------------------------------------------------------
total drift: -0.019011 0.007616 0.023309
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -199.7915971574 eV
energy without entropy= -199.8387076552 energy(sigma->0) = -199.80730066
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 0.3 %
volume of typ 3: 1.0 %
volume of typ 4: 0.2 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.967 0.923 10.040 11.930
2 0.961 2.152 0.022 3.135
3 0.975 2.129 0.022 3.126
4 0.965 2.139 0.022 3.126
5 0.799 1.058 0.018 1.876
6 0.675 1.536 0.026 2.238
7 0.702 1.568 0.032 2.302
8 0.670 1.485 0.035 2.190
9 0.671 1.478 0.036 2.185
10 0.671 1.486 0.035 2.192
11 0.671 1.487 0.035 2.193
12 0.672 1.484 0.037 2.193
13 0.671 1.489 0.036 2.196
14 0.175 0.003 0.000 0.178
15 0.180 0.003 0.000 0.183
16 0.188 0.004 0.000 0.192
17 0.187 0.004 0.000 0.190
18 0.178 0.003 0.000 0.181
19 0.186 0.003 0.000 0.189
20 0.163 0.002 0.000 0.166
21 0.166 0.002 0.000 0.168
22 0.166 0.002 0.000 0.168
23 0.165 0.002 0.000 0.167
24 0.167 0.002 0.000 0.169
25 0.166 0.002 0.000 0.168
26 0.164 0.002 0.000 0.167
27 0.165 0.002 0.000 0.167
28 0.165 0.002 0.000 0.167
29 0.165 0.002 0.000 0.168
30 0.165 0.002 0.000 0.167
31 0.164 0.002 0.000 0.167
32 0.165 0.002 0.000 0.167
33 0.167 0.002 0.000 0.169
34 0.168 0.002 0.000 0.170
35 0.166 0.002 0.000 0.168
36 0.166 0.002 0.000 0.168
37 0.164 0.002 0.000 0.167
38 0.175 0.003 0.000 0.178
39 0.145 0.004 0.000 0.149
40 0.105 0.001 0.000 0.106
41 1.279 2.763 0.007 4.049
--------------------------------------------------
tot 15.84 23.24 10.41 49.49
total amount of memory used by VASP MPI-rank0 208369. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4372. kBytes
fftplans : 20519. kBytes
grid : 55392. kBytes
one-center: 637. kBytes
wavefun : 97449. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 173.585
User time (sec): 136.413
System time (sec): 37.172
Elapsed time (sec): 174.266
Maximum memory used (kb): 711344.
Average memory used (kb): N/A
Minor page faults: 184051
Major page faults: 0
Voluntary context switches: 19032