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 2024.02.16 00:22:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 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
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 0.539 0.492 0.482- 3 2.12 4 2.13 5 2.25 2 2.41
2 0.380 0.501 0.461- 12 1.47 11 1.47 1 2.41
3 0.611 0.398 0.404- 16 1.45 15 1.46 1 2.12
4 0.601 0.458 0.605- 13 1.46 14 1.46 1 2.13
5 0.587 0.621 0.421- 10 1.53 9 1.54 6 1.55 1 2.25
6 0.579 0.699 0.489- 18 1.10 17 1.10 5 1.55 7 1.56
7 0.674 0.716 0.527- 20 1.10 19 1.10 8 1.54 6 1.56
8 0.735 0.645 0.485- 21 1.10 22 1.10 9 1.53 7 1.54
9 0.687 0.620 0.398- 23 1.10 24 1.11 8 1.53 5 1.54
10 0.527 0.631 0.340- 26 1.10 27 1.10 25 1.11 5 1.53
11 0.338 0.575 0.509- 30 1.10 28 1.11 29 1.11 2 1.47
12 0.321 0.423 0.470- 33 1.10 32 1.11 31 1.12 2 1.47
13 0.592 0.524 0.676- 35 1.10 36 1.11 34 1.11 4 1.46
14 0.584 0.369 0.639- 37 1.10 39 1.11 38 1.11 4 1.46
15 0.701 0.364 0.420- 42 1.10 40 1.12 41 1.12 3 1.46
16 0.580 0.378 0.314- 43 1.10 45 1.11 44 1.11 3 1.45
17 0.555 0.758 0.452- 6 1.10
18 0.529 0.686 0.541- 6 1.10
19 0.696 0.783 0.508- 7 1.10
20 0.675 0.713 0.601- 7 1.10
21 0.803 0.669 0.475- 8 1.10
22 0.739 0.585 0.528- 8 1.10
23 0.711 0.558 0.367- 9 1.10
24 0.698 0.674 0.348- 9 1.11
25 0.542 0.695 0.307- 10 1.11
26 0.456 0.629 0.358- 10 1.10
27 0.538 0.577 0.291- 10 1.10
28 0.324 0.562 0.581- 11 1.11
29 0.271 0.589 0.480- 11 1.11
30 0.376 0.638 0.505- 11 1.10
31 0.254 0.440 0.441- 12 1.12
32 0.306 0.404 0.540- 12 1.11
33 0.345 0.364 0.434- 12 1.10
34 0.525 0.525 0.707- 13 1.11
35 0.606 0.591 0.651- 13 1.10
36 0.640 0.510 0.730- 13 1.11
37 0.594 0.319 0.586- 14 1.10
38 0.516 0.361 0.668- 14 1.11
39 0.632 0.353 0.694- 14 1.11
40 0.749 0.402 0.377- 15 1.12
41 0.709 0.292 0.401- 15 1.12
42 0.722 0.370 0.490- 15 1.10
43 0.509 0.391 0.308- 16 1.10
44 0.589 0.307 0.295- 16 1.11
45 0.617 0.420 0.265- 16 1.11
46 0.483 0.330 0.440- 48 0.98
47 0.481 0.250 0.496- 48 0.97
48 0.476 0.265 0.433- 47 0.97 46 0.98
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.539341590 0.492055620 0.481872250
0.380431450 0.500646260 0.460694550
0.610613810 0.397669500 0.404209900
0.601047360 0.458371400 0.605220850
0.587104620 0.620861250 0.421376470
0.578857090 0.698661910 0.488744050
0.673584970 0.715753370 0.527324130
0.734851400 0.644516700 0.485161420
0.687316280 0.620360860 0.398158440
0.527044330 0.630651750 0.339804720
0.338123710 0.574845360 0.509404500
0.320728920 0.423129850 0.469702050
0.591713550 0.524161310 0.676370440
0.584277080 0.368714130 0.639425690
0.700933420 0.363945820 0.419597510
0.580465100 0.378144360 0.314160070
0.554856100 0.757801860 0.452035500
0.528965610 0.685949920 0.540999700
0.695827920 0.783018060 0.508274550
0.675062950 0.713356530 0.600625660
0.803437510 0.668725530 0.474951980
0.738895150 0.585037470 0.528262370
0.711414000 0.558378620 0.367186790
0.698265370 0.674200580 0.348268590
0.541785930 0.694885680 0.306748880
0.456061640 0.628607930 0.357927700
0.538448730 0.576998400 0.290976660
0.323562820 0.561507310 0.580505350
0.271261430 0.588537290 0.480150620
0.375903390 0.637658050 0.505381400
0.254054690 0.440081330 0.441479470
0.305809020 0.404144760 0.539615100
0.344657020 0.363761080 0.433629680
0.524575720 0.524787050 0.707483540
0.605918200 0.591492000 0.651100840
0.640374940 0.510426260 0.730296970
0.593780680 0.318706020 0.586453020
0.516362170 0.360567020 0.667912430
0.631911650 0.352740040 0.693758600
0.749336550 0.401611110 0.377406180
0.709428330 0.292170730 0.400656020
0.721968530 0.369901370 0.489716780
0.508740640 0.391381190 0.307555480
0.588830380 0.306965680 0.295195520
0.616906720 0.419875610 0.265256780
0.482639890 0.329907250 0.440166590
0.480893320 0.249759830 0.495858570
0.476086680 0.265191590 0.433068410
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 82
number of dos NEDOS = 301 number of ions NIONS = 48
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 3 12 31 1
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 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. 24.46 24.46 24.46*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= -0.514E-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 = 114.0000 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 = 0.30E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 70.31 474.49
Fermi-wavevector in a.u.,A,eV,Ry = 0.529198 1.000040 3.810324 0.280051
Thomas-Fermi vector in A = 1.551183
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 25
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.53934159 0.49205562 0.48187225
0.38043145 0.50064626 0.46069455
0.61061381 0.39766950 0.40420990
0.60104736 0.45837140 0.60522085
0.58710462 0.62086125 0.42137647
0.57885709 0.69866191 0.48874405
0.67358497 0.71575337 0.52732413
0.73485140 0.64451670 0.48516142
0.68731628 0.62036086 0.39815844
0.52704433 0.63065175 0.33980472
0.33812371 0.57484536 0.50940450
0.32072892 0.42312985 0.46970205
0.59171355 0.52416131 0.67637044
0.58427708 0.36871413 0.63942569
0.70093342 0.36394582 0.41959751
0.58046510 0.37814436 0.31416007
0.55485610 0.75780186 0.45203550
0.52896561 0.68594992 0.54099970
0.69582792 0.78301806 0.50827455
0.67506295 0.71335653 0.60062566
0.80343751 0.66872553 0.47495198
0.73889515 0.58503747 0.52826237
0.71141400 0.55837862 0.36718679
0.69826537 0.67420058 0.34826859
0.54178593 0.69488568 0.30674888
0.45606164 0.62860793 0.35792770
0.53844873 0.57699840 0.29097666
0.32356282 0.56150731 0.58050535
0.27126143 0.58853729 0.48015062
0.37590339 0.63765805 0.50538140
0.25405469 0.44008133 0.44147947
0.30580902 0.40414476 0.53961510
0.34465702 0.36376108 0.43362968
0.52457572 0.52478705 0.70748354
0.60591820 0.59149200 0.65110084
0.64037494 0.51042626 0.73029697
0.59378068 0.31870602 0.58645302
0.51636217 0.36056702 0.66791243
0.63191165 0.35274004 0.69375860
0.74933655 0.40161111 0.37740618
0.70942833 0.29217073 0.40065602
0.72196853 0.36990137 0.48971678
0.50874064 0.39138119 0.30755548
0.58883038 0.30696568 0.29519552
0.61690672 0.41987561 0.26525678
0.48263989 0.32990725 0.44016659
0.48089332 0.24975983 0.49585857
0.47608668 0.26519159 0.43306841
position of ions in cartesian coordinates (Angst):
8.09012385 7.38083430 7.22808375
5.70647175 7.50969390 6.91041825
9.15920715 5.96504250 6.06314850
9.01571040 6.87557100 9.07831275
8.80656930 9.31291875 6.32064705
8.68285635 10.47992865 7.33116075
10.10377455 10.73630055 7.90986195
11.02277100 9.66775050 7.27742130
10.30974420 9.30541290 5.97237660
7.90566495 9.45977625 5.09707080
5.07185565 8.62268040 7.64106750
4.81093380 6.34694775 7.04553075
8.87570325 7.86241965 10.14555660
8.76415620 5.53071195 9.59138535
10.51400130 5.45918730 6.29396265
8.70697650 5.67216540 4.71240105
8.32284150 11.36702790 6.78053250
7.93448415 10.28924880 8.11499550
10.43741880 11.74527090 7.62411825
10.12594425 10.70034795 9.00938490
12.05156265 10.03088295 7.12427970
11.08342725 8.77556205 7.92393555
10.67121000 8.37567930 5.50780185
10.47398055 10.11300870 5.22402885
8.12678895 10.42328520 4.60123320
6.84092460 9.42911895 5.36891550
8.07673095 8.65497600 4.36464990
4.85344230 8.42260965 8.70758025
4.06892145 8.82805935 7.20225930
5.63855085 9.56487075 7.58072100
3.81082035 6.60121995 6.62219205
4.58713530 6.06217140 8.09422650
5.16985530 5.45641620 6.50444520
7.86863580 7.87180575 10.61225310
9.08877300 8.87238000 9.76651260
9.60562410 7.65639390 10.95445455
8.90671020 4.78059030 8.79679530
7.74543255 5.40850530 10.01868645
9.47867475 5.29110060 10.40637900
11.24004825 6.02416665 5.66109270
10.64142495 4.38256095 6.00984030
10.82952795 5.54852055 7.34575170
7.63110960 5.87071785 4.61333220
8.83245570 4.60448520 4.42793280
9.25360080 6.29813415 3.97885170
7.23959835 4.94860875 6.60249885
7.21339980 3.74639745 7.43787855
7.14130020 3.97787385 6.49602615
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 610527. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6132. kBytes
fftplans : 141100. kBytes
grid : 351539. kBytes
one-center: 746. kBytes
wavefun : 81010. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 114.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2768
Maximum index for augmentation-charges 6580 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.7695175E+03 (-0.3216757E+04)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -12932.25499240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51332206
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.00288935
eigenvalues EBANDS = -861.72551407
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 769.51749690 eV
energy without entropy = 769.51460755 energy(sigma->0) = 769.51653378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 254
total energy-change (2. order) :-0.7744658E+03 (-0.7373382E+03)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -12932.25499240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51332206
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01575608
eigenvalues EBANDS = -1636.20413556
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.94825785 eV
energy without entropy = -4.96401393 energy(sigma->0) = -4.95350988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2565528E+03 (-0.2543192E+03)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -12932.25499240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51332206
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01625206
eigenvalues EBANDS = -1892.75744053
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -261.50106685 eV
energy without entropy = -261.51731891 energy(sigma->0) = -261.50648420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2106386E+02 (-0.2092738E+02)
number of electron 114.0000000 magnetization
augmentation part 114.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -12932.25499240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51332206
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01687181
eigenvalues EBANDS = -1913.82192108
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.56492764 eV
energy without entropy = -282.58179945 energy(sigma->0) = -282.57055158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8965817E+00 (-0.8959761E+00)
number of electron 113.9999993 magnetization
augmentation part 11.3195704 magnetization
Broyden mixing:
rms(total) = 0.27217E+01 rms(broyden)= 0.27194E+01
rms(prec ) = 0.32258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -12932.25499240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51332206
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01800867
eigenvalues EBANDS = -1914.71963965
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.46150935 eV
energy without entropy = -283.47951802 energy(sigma->0) = -283.46751224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2397024E+02 (-0.4830899E+01)
number of electron 113.9999990 magnetization
augmentation part 10.7075265 magnetization
Broyden mixing:
rms(total) = 0.13478E+01 rms(broyden)= 0.13473E+01
rms(prec ) = 0.15189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
1.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13141.31618264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 386.06857086
PAW double counting = 5604.14938352 -5652.75147963
entropy T*S EENTRO = 0.02518892
eigenvalues EBANDS = -1694.35929152
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -259.49127208 eV
energy without entropy = -259.51646100 energy(sigma->0) = -259.49966838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3383933E+01 (-0.1199163E+01)
number of electron 113.9999990 magnetization
augmentation part 10.5537328 magnetization
Broyden mixing:
rms(total) = 0.73053E+00 rms(broyden)= 0.73033E+00
rms(prec ) = 0.80031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
1.2292 1.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13258.80572773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 392.59019760
PAW double counting = 7396.27830434 -7447.30135524
entropy T*S EENTRO = 0.01218203
eigenvalues EBANDS = -1577.57347814
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.10733874 eV
energy without entropy = -256.11952077 energy(sigma->0) = -256.11139942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8908436E+00 (-0.1497760E+00)
number of electron 113.9999990 magnetization
augmentation part 10.5459844 magnetization
Broyden mixing:
rms(total) = 0.22182E+00 rms(broyden)= 0.22170E+00
rms(prec ) = 0.27936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
2.3075 0.9578 1.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13316.80018102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 395.86907021
PAW double counting = 8652.49361693 -8705.59152380
entropy T*S EENTRO = 0.01993370
eigenvalues EBANDS = -1519.89994959
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.21649517 eV
energy without entropy = -255.23642887 energy(sigma->0) = -255.22313974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1941291E+00 (-0.3743056E-01)
number of electron 113.9999991 magnetization
augmentation part 10.5360243 magnetization
Broyden mixing:
rms(total) = 0.72572E-01 rms(broyden)= 0.72448E-01
rms(prec ) = 0.12610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
2.2509 1.4013 1.0618 0.8203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13349.79808884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.30309979
PAW double counting = 9072.45089720 -9125.90201898
entropy T*S EENTRO = 0.01689669
eigenvalues EBANDS = -1487.78569030
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.02236603 eV
energy without entropy = -255.03926272 energy(sigma->0) = -255.02799826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3588483E-01 (-0.7077447E-02)
number of electron 113.9999990 magnetization
augmentation part 10.5265153 magnetization
Broyden mixing:
rms(total) = 0.51779E-01 rms(broyden)= 0.51755E-01
rms(prec ) = 0.96913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
2.0865 1.9083 1.0648 1.0648 0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13363.38019674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.57203333
PAW double counting = 9075.01497610 -9128.30041731
entropy T*S EENTRO = 0.01939864
eigenvalues EBANDS = -1474.60481362
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.98648120 eV
energy without entropy = -255.00587984 energy(sigma->0) = -254.99294741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2771152E-01 (-0.3906906E-02)
number of electron 113.9999990 magnetization
augmentation part 10.5315382 magnetization
Broyden mixing:
rms(total) = 0.36975E-01 rms(broyden)= 0.36931E-01
rms(prec ) = 0.70688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
2.4657 2.4657 1.1596 1.1596 0.8255 0.8255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13379.46656501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.77091155
PAW double counting = 9053.41271856 -9106.60671009
entropy T*S EENTRO = 0.02391813
eigenvalues EBANDS = -1458.78558123
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.95876968 eV
energy without entropy = -254.98268781 energy(sigma->0) = -254.96674239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1390760E-01 (-0.2241215E-02)
number of electron 113.9999990 magnetization
augmentation part 10.5321139 magnetization
Broyden mixing:
rms(total) = 0.20878E-01 rms(broyden)= 0.20849E-01
rms(prec ) = 0.40838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
2.6807 2.6807 1.3088 1.0838 1.0838 0.8658 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13397.23515774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.03128887
PAW double counting = 9021.42492101 -9074.45421691
entropy T*S EENTRO = 0.02281914
eigenvalues EBANDS = -1441.42705486
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.94486208 eV
energy without entropy = -254.96768122 energy(sigma->0) = -254.95246846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2904994E-02 (-0.1206603E-02)
number of electron 113.9999990 magnetization
augmentation part 10.5273309 magnetization
Broyden mixing:
rms(total) = 0.14916E-01 rms(broyden)= 0.14904E-01
rms(prec ) = 0.26224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6311
3.3956 2.6534 1.9666 1.4285 0.9812 0.9812 0.8210 0.8210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13408.95939579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.19030150
PAW double counting = 9002.82835281 -9055.75648877
entropy T*S EENTRO = 0.02342946
eigenvalues EBANDS = -1429.96650469
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.94776707 eV
energy without entropy = -254.97119653 energy(sigma->0) = -254.95557689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1054943E-01 (-0.5157444E-03)
number of electron 113.9999990 magnetization
augmentation part 10.5275660 magnetization
Broyden mixing:
rms(total) = 0.94484E-02 rms(broyden)= 0.94359E-02
rms(prec ) = 0.14949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6945
4.4152 2.5332 2.3020 1.2074 1.2074 0.9670 0.9670 0.8254 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13416.21299743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.23066732
PAW double counting = 8997.13233616 -9050.04774004
entropy T*S EENTRO = 0.02227701
eigenvalues EBANDS = -1422.77539793
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.95831650 eV
energy without entropy = -254.98059352 energy(sigma->0) = -254.96574218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6970866E-02 (-0.1343423E-03)
number of electron 113.9999990 magnetization
augmentation part 10.5282534 magnetization
Broyden mixing:
rms(total) = 0.64037E-02 rms(broyden)= 0.64019E-02
rms(prec ) = 0.98233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
5.0718 2.6301 2.2386 1.4041 1.4041 1.0527 1.0527 0.9442 0.7963 0.7963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13418.91285344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.23748175
PAW double counting = 8997.14580379 -9050.05561904
entropy T*S EENTRO = 0.02254520
eigenvalues EBANDS = -1420.09518403
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.96528737 eV
energy without entropy = -254.98783257 energy(sigma->0) = -254.97280244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7841194E-02 (-0.1061336E-03)
number of electron 113.9999990 magnetization
augmentation part 10.5288566 magnetization
Broyden mixing:
rms(total) = 0.31812E-02 rms(broyden)= 0.31788E-02
rms(prec ) = 0.55394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8332
6.2204 2.7086 2.2771 1.9731 1.1140 1.1140 1.1128 1.1128 0.8109 0.8109
0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13419.86274734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.21527858
PAW double counting = 8999.11906106 -9052.03438733
entropy T*S EENTRO = 0.02286114
eigenvalues EBANDS = -1419.12573308
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.97312856 eV
energy without entropy = -254.99598970 energy(sigma->0) = -254.98074894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4063150E-02 (-0.3076600E-04)
number of electron 113.9999990 magnetization
augmentation part 10.5286013 magnetization
Broyden mixing:
rms(total) = 0.21923E-02 rms(broyden)= 0.21912E-02
rms(prec ) = 0.37135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
6.7107 3.0054 2.3425 1.8101 1.2059 1.2059 1.2448 1.2448 0.8109 0.8109
0.9471 0.9471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13420.27558089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.20623458
PAW double counting = 9001.43100554 -9054.35622980
entropy T*S EENTRO = 0.02287748
eigenvalues EBANDS = -1418.69803703
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.97719171 eV
energy without entropy = -255.00006919 energy(sigma->0) = -254.98481754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3103961E-02 (-0.2333536E-04)
number of electron 113.9999990 magnetization
augmentation part 10.5285590 magnetization
Broyden mixing:
rms(total) = 0.11751E-02 rms(broyden)= 0.11747E-02
rms(prec ) = 0.21176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9530
7.3363 3.7223 2.3482 2.3482 1.5112 1.2216 1.2216 1.1723 0.8115 0.8115
0.9946 0.9946 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13420.47608926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.20057135
PAW double counting = 9002.43199175 -9055.36037340
entropy T*S EENTRO = 0.02282032
eigenvalues EBANDS = -1418.49175484
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.98029567 eV
energy without entropy = -255.00311600 energy(sigma->0) = -254.98790245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1623126E-02 (-0.1180964E-04)
number of electron 113.9999990 magnetization
augmentation part 10.5284781 magnetization
Broyden mixing:
rms(total) = 0.67728E-03 rms(broyden)= 0.67701E-03
rms(prec ) = 0.12078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9887
7.5949 4.1898 2.4780 2.4780 1.4207 1.4207 1.2066 1.2066 0.8106 0.8106
1.1889 1.0566 1.0566 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13420.55317511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.19769823
PAW double counting = 9002.69123874 -9055.61897476
entropy T*S EENTRO = 0.02287773
eigenvalues EBANDS = -1418.41412204
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.98191880 eV
energy without entropy = -255.00479653 energy(sigma->0) = -254.98954471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 142
total energy-change (2. order) :-0.7041460E-03 (-0.3776098E-05)
number of electron 113.9999990 magnetization
augmentation part 10.5284071 magnetization
Broyden mixing:
rms(total) = 0.36132E-03 rms(broyden)= 0.36096E-03
rms(prec ) = 0.67363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0318
7.8142 4.8356 2.5145 2.5145 2.0596 1.3060 1.3060 1.3348 0.8106 0.8106
1.0670 1.0670 1.0654 1.0654 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13420.58052949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.19738559
PAW double counting = 9002.12221710 -9055.04888670
entropy T*S EENTRO = 0.02292293
eigenvalues EBANDS = -1418.38827078
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.98262295 eV
energy without entropy = -255.00554587 energy(sigma->0) = -254.99026392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2864226E-03 (-0.1114564E-05)
number of electron 113.9999990 magnetization
augmentation part 10.5283764 magnetization
Broyden mixing:
rms(total) = 0.26350E-03 rms(broyden)= 0.26342E-03
rms(prec ) = 0.44035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0639
7.8857 5.3639 2.8983 2.5594 2.0308 1.3738 1.3738 1.3819 1.3819 1.1175
1.1175 0.8112 0.8112 1.0120 1.0120 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13420.59286321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.19764744
PAW double counting = 9001.98689588 -9054.91334366
entropy T*S EENTRO = 0.02290080
eigenvalues EBANDS = -1418.37668503
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.98290937 eV
energy without entropy = -255.00581017 energy(sigma->0) = -254.99054297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1588026E-03 (-0.8579879E-06)
number of electron 113.9999990 magnetization
augmentation part 10.5283816 magnetization
Broyden mixing:
rms(total) = 0.18885E-03 rms(broyden)= 0.18879E-03
rms(prec ) = 0.27632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1168
7.9845 6.0257 3.2798 2.5016 2.2541 2.1529 1.3172 1.3172 0.8109 0.8109
1.0911 1.0911 1.1034 1.1034 1.1450 1.0978 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13420.61116676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.19758397
PAW double counting = 9001.79571472 -9054.72182301
entropy T*S EENTRO = 0.02289506
eigenvalues EBANDS = -1418.35881057
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.98306817 eV
energy without entropy = -255.00596323 energy(sigma->0) = -254.99069986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4624546E-04 (-0.2749393E-06)
number of electron 113.9999990 magnetization
augmentation part 10.5283847 magnetization
Broyden mixing:
rms(total) = 0.79248E-04 rms(broyden)= 0.79053E-04
rms(prec ) = 0.13871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1238
8.0823 6.3619 3.6470 2.5502 2.4422 2.0213 1.3372 1.3372 1.4596 1.2904
1.1018 1.1018 0.8110 0.8110 1.0225 1.0225 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13420.62834075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.19747549
PAW double counting = 9001.89458866 -9054.82124617
entropy T*S EENTRO = 0.02291618
eigenvalues EBANDS = -1418.34104624
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.98311442 eV
energy without entropy = -255.00603060 energy(sigma->0) = -254.99075314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1635613E-04 (-0.1500941E-06)
number of electron 113.9999990 magnetization
augmentation part 10.5283925 magnetization
Broyden mixing:
rms(total) = 0.86781E-04 rms(broyden)= 0.86740E-04
rms(prec ) = 0.12060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1254
8.1726 6.4668 3.8781 2.5775 2.2766 2.2766 1.8724 1.3077 1.3077 0.8109
0.8109 1.2613 1.2613 1.0885 1.0885 1.0393 1.0393 0.9470 0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13420.63816694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.19743006
PAW double counting = 9001.89781609 -9054.82452164
entropy T*S EENTRO = 0.02291518
eigenvalues EBANDS = -1418.33114192
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.98313077 eV
energy without entropy = -255.00604596 energy(sigma->0) = -254.99076917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.9449569E-05 (-0.8009321E-07)
number of electron 113.9999990 magnetization
augmentation part 10.5283925 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8950.99261897
-Hartree energ DENC = -13420.64698990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.19744599
PAW double counting = 9001.87621603 -9054.80273638
entropy T*S EENTRO = 0.02290633
eigenvalues EBANDS = -1418.32252071
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.98314022 eV
energy without entropy = -255.00604655 energy(sigma->0) = -254.99077567
--------------------------------------------------------------------------------------------------------
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)
1-110.5855 2 -72.1869 3 -72.1362 4 -72.4146 5 -58.4541
6 -58.0666 7 -57.9554 8 -57.8782 9 -57.9980 10 -57.8404
11 -58.3251 12 -58.1311 13 -58.5052 14 -58.5186 15 -58.2898
16 -58.2105 17 -41.1439 18 -41.3114 19 -41.0745 20 -41.1335
21 -41.0624 22 -40.9471 23 -41.1230 24 -41.1154 25 -41.1188
26 -41.0499 27 -41.1565 28 -40.9396 29 -41.0438 30 -41.2485
31 -40.9003 32 -40.7804 33 -40.9123 34 -41.1137 35 -41.4386
36 -41.2241 37 -41.3845 38 -41.1345 39 -41.2379 40 -40.8189
41 -40.8047 42 -41.0573 43 -41.1949 44 -40.7497 45 -40.8372
46 -43.5797 47 -43.7859 48 -79.6721
E-fermi : -3.6650 XC(G=0): -1.4604 alpha+bet : -0.8165
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1244 2.00000
2 -25.0705 2.00000
3 -25.0295 2.00000
4 -24.9614 2.00000
5 -24.9048 2.00000
6 -24.4329 2.00000
7 -21.4199 2.00000
8 -21.0202 2.00000
9 -20.8994 2.00000
10 -20.3460 2.00000
11 -17.9406 2.00000
12 -17.0462 2.00000
13 -16.7956 2.00000
14 -16.5010 2.00000
15 -16.3486 2.00000
16 -15.5554 2.00000
17 -14.4966 2.00000
18 -14.0964 2.00000
19 -14.0093 2.00000
20 -13.4557 2.00000
21 -12.7316 2.00000
22 -12.0723 2.00000
23 -11.8137 2.00000
24 -11.0947 2.00000
25 -10.9068 2.00000
26 -10.5747 2.00000
27 -10.5458 2.00000
28 -10.2806 2.00000
29 -10.2111 2.00000
30 -10.0002 2.00000
31 -9.9842 2.00000
32 -9.8888 2.00000
33 -9.8595 2.00000
34 -9.7175 2.00000
35 -9.5780 2.00000
36 -9.3739 2.00000
37 -8.8959 2.00000
38 -8.7775 2.00000
39 -8.7524 2.00000
40 -8.4941 2.00000
41 -8.4015 2.00000
42 -8.3224 2.00000
43 -8.2189 2.00000
44 -7.9925 2.00000
45 -7.9179 2.00000
46 -7.7002 2.00000
47 -7.6681 2.00000
48 -7.5548 2.00000
49 -7.2151 2.00000
50 -7.1382 2.00000
51 -6.9246 2.00000
52 -6.7469 2.00000
53 -6.2104 2.00000
54 -5.6095 2.00000
55 -4.7379 2.00000
56 -3.9762 2.05021
57 -3.8142 1.94979
58 -2.1027 -0.00000
59 -0.3980 -0.00000
60 -0.3478 -0.00000
61 0.0888 -0.00000
62 0.2914 -0.00000
63 0.3260 -0.00000
64 0.3302 -0.00000
65 0.4210 -0.00000
66 0.6245 -0.00000
67 0.8100 -0.00000
68 0.8423 -0.00000
69 0.9377 -0.00000
70 0.9679 -0.00000
71 1.0798 -0.00000
72 1.1019 -0.00000
73 1.1440 -0.00000
74 1.1964 -0.00000
75 1.2242 -0.00000
76 1.2908 -0.00000
77 1.3790 -0.00000
78 1.4147 -0.00000
79 1.4560 -0.00000
80 1.5094 -0.00000
81 1.5624 -0.00000
82 1.7999 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
-24.732 -0.029 0.011 -0.033 -0.002 7.401 0.014 -0.006
-0.029 -24.733 -0.024 -0.021 0.034 0.014 7.403 0.011
0.011 -0.024 -24.735 -0.008 0.003 -0.006 0.011 7.404
-0.033 -0.021 -0.008 -24.731 -0.015 0.016 0.010 0.004
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0.014 7.403 0.011 0.010 -0.016 -0.004 2.485 -0.004
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total augmentation occupancy for first ion, spin component: 1
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-0.023 -0.002 -0.016 0.001 0.023 0.024 -0.007 -0.034 0.011 0.043 -0.122 -0.017 0.131 -0.023 -0.721 -0.051
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 16.54295 16.54295 16.54295
Ewald 2974.67644 4225.54169 1750.76598 492.06511 294.97885 94.95241
Hartree 4544.90275 5583.94055 3291.81059 477.90169 207.57950 48.76876
E(xc) -440.73591 -440.02085 -440.43827 -0.03928 0.24258 0.05248
Local -8757.78458-11002.24414 -6248.25070 -970.82557 -499.64283 -139.07987
n-local -133.03458 -130.11169 -132.36122 -2.14980 0.73293 1.27533
augment 192.91062 188.90837 190.07142 -0.36729 0.28245 -0.11314
Kinetic 1588.78598 1552.33522 1566.47306 5.41430 -5.42739 -5.02747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.7363481 -5.1079092 -5.3861976 1.9991477 -1.2539065 0.8284983
in kB -6.5209083 -2.4248226 -2.5569314 0.9490338 -0.5952535 0.3933040
external PRESSURE = -3.8342208 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.196E+03 0.883E+01 -.667E+02 -.195E+03 -.302E+01 0.678E+02 -.148E+01 -.588E+01 -.113E+01 -.856E-03 0.675E-03 0.209E-03
0.193E+03 -.183E+02 0.913E+02 -.181E+03 0.222E+02 -.113E+03 -.114E+02 -.391E+01 0.217E+02 -.102E-03 0.371E-04 0.577E-04
-.112E+03 0.163E+03 0.112E+03 0.106E+03 -.159E+03 -.103E+03 0.593E+01 -.405E+01 -.870E+01 0.338E-04 -.684E-04 -.157E-03
-.150E+03 0.628E+02 -.211E+03 0.166E+03 -.601E+02 0.196E+03 -.168E+02 -.261E+01 0.148E+02 0.415E-04 0.212E-04 0.458E-03
0.184E+00 -.122E+03 0.956E+02 0.182E+00 0.122E+03 -.953E+02 -.431E+00 0.581E+00 -.291E+00 -.804E-04 0.492E-04 -.937E-04
0.791E+02 -.250E+03 -.636E+02 -.788E+02 0.250E+03 0.635E+02 -.284E+00 0.798E-02 0.113E+00 -.309E-04 -.576E-04 0.135E-04
-.111E+03 -.226E+03 -.130E+03 0.111E+03 0.226E+03 0.130E+03 -.361E+00 0.153E+00 -.115E+00 -.116E-03 -.850E-04 -.197E-05
-.267E+03 -.720E+02 -.453E+02 0.267E+03 0.719E+02 0.454E+02 -.469E+00 0.583E-01 -.926E-01 -.185E-03 -.277E-04 -.749E-04
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0.101E+03 -.138E+03 0.245E+03 -.101E+03 0.138E+03 -.245E+03 0.387E+00 -.288E+00 0.305E-01 -.475E-04 -.118E-04 0.111E-04
0.207E+03 -.160E+03 -.836E+02 -.208E+03 0.161E+03 0.848E+02 0.105E+01 -.141E+01 -.126E+01 0.194E-03 -.211E-03 -.141E-03
0.231E+03 0.139E+03 0.511E+01 -.232E+03 -.141E+03 -.501E+01 0.122E+01 0.243E+01 -.123E+00 0.203E-03 0.234E-03 -.382E-04
-.243E+02 -.991E+02 -.282E+03 0.239E+02 0.101E+03 0.284E+03 0.320E+00 -.159E+01 -.226E+01 -.462E-04 0.541E-04 0.972E-04
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0.325E+01 0.118E+03 0.290E+03 -.363E+01 -.119E+03 -.292E+03 0.353E+00 0.138E+01 0.291E+01 -.741E-04 0.400E-04 -.156E-03
0.318E+02 -.979E+02 0.248E+02 -.336E+02 0.102E+03 -.274E+02 0.180E+01 -.434E+01 0.268E+01 -.731E-05 -.432E-04 0.136E-04
0.547E+02 -.468E+02 -.627E+02 -.584E+02 0.460E+02 0.666E+02 0.374E+01 0.871E+00 -.389E+01 -.695E-06 -.999E-05 0.608E-06
-.379E+02 -.943E+02 0.129E-01 0.396E+02 0.993E+02 -.138E+01 -.167E+01 -.505E+01 0.138E+01 -.195E-04 -.143E-04 0.197E-04
-.231E+02 -.399E+02 -.866E+02 0.232E+02 0.398E+02 0.920E+02 -.149E+00 0.129E+00 -.547E+01 -.179E-04 -.722E-06 0.264E-04
-.972E+02 -.346E+02 0.462E+01 0.102E+03 0.363E+02 -.537E+01 -.513E+01 -.177E+01 0.736E+00 -.402E-04 -.776E-05 -.478E-05
-.647E+02 0.300E+02 -.494E+02 0.650E+02 -.344E+02 0.526E+02 -.361E+00 0.443E+01 -.321E+01 -.353E-04 0.120E-04 -.377E-05
-.672E+02 0.299E+02 0.615E+02 0.690E+02 -.346E+02 -.638E+02 -.183E+01 0.465E+01 0.235E+01 -.249E-04 0.474E-04 0.538E-05
-.451E+02 -.640E+02 0.772E+02 0.459E+02 0.676E+02 -.807E+02 -.823E+00 -.376E+01 0.357E+01 -.218E-04 -.378E-04 0.114E-04
0.482E+01 -.780E+02 0.704E+02 -.384E+01 0.827E+02 -.728E+02 -.104E+01 -.464E+01 0.242E+01 -.241E-04 -.489E-04 0.898E-05
0.800E+02 -.358E+02 0.361E+02 -.855E+02 0.357E+02 -.349E+02 0.541E+01 0.217E+00 -.132E+01 0.164E-04 -.113E-04 -.975E-05
0.609E+01 0.144E+02 0.957E+02 -.528E+01 -.184E+02 -.994E+02 -.802E+00 0.396E+01 0.368E+01 -.245E-04 0.385E-04 0.231E-04
0.510E+02 -.131E+02 -.798E+02 -.519E+02 0.121E+02 0.851E+02 0.111E+01 0.938E+00 -.515E+01 0.438E-04 -.710E-05 -.295E-04
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0.593E+02 0.436E+02 -.657E+02 -.641E+02 -.443E+02 0.678E+02 0.485E+01 0.592E+00 -.206E+01 0.328E-04 -.116E-05 -.667E-05
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0.239E+02 -.176E+02 0.897E+00 -.228E+02 0.252E+02 -.773E+00 -.835E+00 -.781E+01 -.672E+00 -.230E-04 0.112E-03 0.312E-04
0.115E+02 0.743E+02 -.872E+02 -.110E+02 -.770E+02 0.952E+02 -.604E+00 0.211E+01 -.792E+01 -.105E-04 -.255E-05 0.127E-03
0.134E+03 0.358E+03 0.902E+02 -.139E+03 -.385E+03 -.131E+03 0.489E+01 0.267E+02 0.412E+02 -.134E-03 0.214E-03 0.250E-03
-----------------------------------------------------------------------------------------------
0.175E+02 -.948E+01 -.543E+02 0.284E-13 0.398E-12 -.142E-12 -.175E+02 0.948E+01 0.543E+02 -.126E-02 0.955E-03 0.818E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.09012 7.38083 7.22808 0.110164 -0.072165 -0.058975
5.70647 7.50969 6.91042 0.358967 -0.054137 0.020739
9.15921 5.96504 6.06315 -0.269304 -0.238036 0.075129
9.01571 6.87557 9.07831 -0.167988 0.035240 -0.045632
8.80657 9.31292 6.32065 -0.064084 0.018891 0.045361
8.68286 10.47993 7.33116 -0.024227 0.045319 -0.010651
10.10377 10.73630 7.90986 -0.031940 0.011821 -0.010825
11.02277 9.66775 7.27742 -0.056540 -0.011593 0.002773
10.30974 9.30541 5.97238 -0.094453 -0.047541 0.039110
7.90566 9.45978 5.09707 0.010212 0.039447 0.009943
5.07186 8.62268 7.64107 0.157304 -0.101899 -0.076077
4.81093 6.34695 7.04553 0.148171 0.077235 -0.018402
8.87570 7.86242 10.14556 -0.048121 -0.003817 -0.024188
8.76416 5.53071 9.59139 -0.053902 0.042040 -0.039670
10.51400 5.45919 6.29396 -0.124367 0.163583 0.013900
8.70698 5.67217 4.71240 -0.024983 0.132648 -0.000910
8.32284 11.36703 6.78053 0.017663 0.067048 0.039219
7.93448 10.28925 8.11500 0.020533 0.084351 0.022619
10.43742 11.74527 7.62412 0.030471 -0.010030 0.013620
10.12594 10.70035 9.00938 -0.002939 0.019234 -0.014561
12.05156 10.03088 7.12428 -0.066555 -0.025963 -0.005150
11.08343 8.77556 7.92394 -0.001191 0.023291 -0.000516
10.67121 8.37568 5.50780 -0.074354 -0.044859 0.044079
10.47398 10.11301 5.22403 -0.057117 -0.081079 0.073964
8.12679 10.42329 4.60123 -0.058103 0.001686 -0.049053
6.84092 9.42912 5.36892 -0.020246 0.080606 -0.096194
8.07673 8.65498 4.36465 0.008620 0.041253 -0.017066
4.85344 8.42261 8.70758 0.152813 -0.091430 0.196771
4.06892 8.82806 7.20226 0.203742 -0.099113 -0.172650
5.63855 9.56487 7.58072 0.145688 -0.094249 -0.063644
3.81082 6.60122 6.62219 0.264100 0.124579 -0.095279
4.58714 6.06217 8.09423 0.147946 -0.091519 0.105586
5.16986 5.45642 6.50445 0.067254 0.146860 0.086789
7.86864 7.87181 10.61225 0.000416 0.021382 0.077775
9.08877 8.87238 9.76651 -0.018258 0.009710 0.019809
9.60562 7.65639 10.95445 -0.026300 -0.037855 -0.071586
8.90671 4.78059 8.79680 -0.002918 0.034735 0.010833
7.74543 5.40851 10.01869 0.009263 -0.062964 0.025271
9.47867 5.29110 10.40638 -0.010398 0.081890 -0.100979
11.24005 6.02417 5.66109 0.016765 -0.082980 0.155746
10.64142 4.38256 6.00984 -0.362066 0.311304 0.070260
10.82953 5.54852 7.34575 -0.115202 0.171081 -0.079654
7.63111 5.87072 4.61333 -0.057583 0.161774 -0.141053
8.83246 4.60449 4.42793 0.122025 0.167772 0.194393
9.25360 6.29813 3.97885 -0.024694 -0.069267 -0.231042
7.23960 4.94861 6.60250 0.317425 -0.213658 -0.547996
7.21340 3.74640 7.43788 -0.067515 -0.588322 0.089074
7.14130 3.97787 6.49603 -0.384198 0.007696 0.538990
-----------------------------------------------------------------------------------
total drift: -0.013871 -0.002625 0.008199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -254.9831402226 eV
energy without entropy= -255.0060465538 energy(sigma->0) = -254.99077567
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.2 %
volume of typ 3: 0.7 %
volume of typ 4: 0.1 %
volume of typ 5: 0.0 %