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 0.555 0.482 0.481- 3 2.09 4 2.10 5 2.26
2 0.358 0.508 0.457- 11 1.46 12 1.46
3 0.626 0.387 0.408- 15 1.45 16 1.45 1 2.09
4 0.607 0.456 0.608- 13 1.46 14 1.46 1 2.10
5 0.591 0.615 0.418- 10 1.52 9 1.54 6 1.54 1 2.26
6 0.581 0.693 0.484- 18 1.10 17 1.11 5 1.54 7 1.56
7 0.676 0.712 0.522- 20 1.10 19 1.10 8 1.55 6 1.56
8 0.739 0.642 0.479- 21 1.10 22 1.10 9 1.53 7 1.55
9 0.691 0.616 0.393- 23 1.10 24 1.11 8 1.53 5 1.54
10 0.528 0.620 0.338- 26 1.10 27 1.10 25 1.11 5 1.52
11 0.327 0.582 0.512- 30 1.10 28 1.11 29 1.12 2 1.46
12 0.295 0.435 0.467- 33 1.11 32 1.11 31 1.12 2 1.46
13 0.595 0.524 0.677- 35 1.10 36 1.11 34 1.11 4 1.46
14 0.591 0.367 0.643- 37 1.10 39 1.11 38 1.11 4 1.46
15 0.717 0.358 0.424- 42 1.10 41 1.12 40 1.12 3 1.45
16 0.595 0.366 0.319- 43 1.10 45 1.11 44 1.11 3 1.45
17 0.556 0.751 0.446- 6 1.11
18 0.532 0.680 0.536- 6 1.10
19 0.697 0.780 0.503- 7 1.10
20 0.678 0.710 0.595- 7 1.10
21 0.806 0.668 0.467- 8 1.10
22 0.745 0.583 0.523- 8 1.10
23 0.715 0.554 0.363- 9 1.10
24 0.699 0.669 0.342- 9 1.11
25 0.541 0.684 0.303- 10 1.11
26 0.458 0.616 0.358- 10 1.10
27 0.540 0.565 0.290- 10 1.10
28 0.316 0.567 0.583- 11 1.11
29 0.260 0.604 0.488- 11 1.12
30 0.371 0.641 0.508- 11 1.10
31 0.228 0.457 0.443- 12 1.12
32 0.283 0.414 0.537- 12 1.11
33 0.313 0.376 0.427- 12 1.11
34 0.527 0.524 0.706- 13 1.11
35 0.609 0.590 0.650- 13 1.10
36 0.642 0.512 0.732- 13 1.11
37 0.601 0.316 0.591- 14 1.10
38 0.522 0.359 0.670- 14 1.11
39 0.638 0.352 0.699- 14 1.11
40 0.765 0.396 0.381- 15 1.12
41 0.727 0.286 0.408- 15 1.12
42 0.735 0.368 0.495- 15 1.10
43 0.523 0.379 0.312- 16 1.10
44 0.602 0.294 0.301- 16 1.11
45 0.631 0.407 0.268- 16 1.11
46 0.440 0.366 0.451- 48 0.98
47 0.468 0.283 0.496- 48 0.96
48 0.459 0.305 0.437- 47 0.96 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)
0.555332640 0.482320620 0.480695510
0.358020000 0.508336290 0.456609740
0.626452450 0.387396180 0.407974400
0.607395650 0.455828950 0.608201560
0.591236700 0.614596770 0.417596540
0.581477590 0.692616390 0.484121720
0.676031090 0.712064090 0.521972810
0.738688650 0.642294710 0.479190070
0.690672230 0.616013020 0.393041700
0.528448380 0.620026540 0.337883460
0.327279540 0.582435950 0.511760540
0.294845500 0.434934850 0.466854140
0.594815360 0.523501940 0.676735150
0.590860780 0.366708130 0.643230520
0.716986610 0.358175930 0.424130830
0.595027190 0.366176800 0.318935230
0.556338690 0.750762500 0.446373390
0.531589100 0.680102920 0.536471900
0.696509380 0.779880930 0.502869570
0.678179960 0.709547820 0.595256820
0.806309660 0.668321860 0.467451420
0.745324320 0.583383830 0.522865470
0.715237810 0.553759890 0.362881740
0.699475350 0.669073970 0.342007310
0.540818360 0.683729270 0.302790260
0.458038720 0.616361230 0.358012680
0.540350070 0.565495910 0.290207480
0.316091250 0.566758230 0.582898890
0.260257300 0.604031060 0.487641300
0.371338340 0.641160090 0.508214020
0.228021790 0.457327010 0.443031210
0.282826660 0.414115150 0.536786120
0.313143280 0.375662720 0.427112820
0.526720200 0.523769850 0.705650790
0.608545330 0.590291140 0.649865520
0.642132120 0.511786970 0.732216710
0.601485160 0.316241390 0.590909480
0.522299360 0.358825570 0.670284660
0.637535010 0.352283590 0.698649440
0.765067070 0.396069430 0.381120410
0.726670660 0.285721690 0.408396900
0.735234670 0.367664040 0.494817010
0.523470770 0.379073920 0.312274390
0.602339760 0.294461650 0.301410500
0.630693690 0.406640460 0.268437810
0.440063420 0.366091070 0.451190390
0.467674520 0.283388240 0.496468930
0.459106200 0.305412060 0.436633520
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)
0.55533264 0.48232062 0.48069551
0.35802000 0.50833629 0.45660974
0.62645245 0.38739618 0.40797440
0.60739565 0.45582895 0.60820156
0.59123670 0.61459677 0.41759654
0.58147759 0.69261639 0.48412172
0.67603109 0.71206409 0.52197281
0.73868865 0.64229471 0.47919007
0.69067223 0.61601302 0.39304170
0.52844838 0.62002654 0.33788346
0.32727954 0.58243595 0.51176054
0.29484550 0.43493485 0.46685414
0.59481536 0.52350194 0.67673515
0.59086078 0.36670813 0.64323052
0.71698661 0.35817593 0.42413083
0.59502719 0.36617680 0.31893523
0.55633869 0.75076250 0.44637339
0.53158910 0.68010292 0.53647190
0.69650938 0.77988093 0.50286957
0.67817996 0.70954782 0.59525682
0.80630966 0.66832186 0.46745142
0.74532432 0.58338383 0.52286547
0.71523781 0.55375989 0.36288174
0.69947535 0.66907397 0.34200731
0.54081836 0.68372927 0.30279026
0.45803872 0.61636123 0.35801268
0.54035007 0.56549591 0.29020748
0.31609125 0.56675823 0.58289889
0.26025730 0.60403106 0.48764130
0.37133834 0.64116009 0.50821402
0.22802179 0.45732701 0.44303121
0.28282666 0.41411515 0.53678612
0.31314328 0.37566272 0.42711282
0.52672020 0.52376985 0.70565079
0.60854533 0.59029114 0.64986552
0.64213212 0.51178697 0.73221671
0.60148516 0.31624139 0.59090948
0.52229936 0.35882557 0.67028466
0.63753501 0.35228359 0.69864944
0.76506707 0.39606943 0.38112041
0.72667066 0.28572169 0.40839690
0.73523467 0.36766404 0.49481701
0.52347077 0.37907392 0.31227439
0.60233976 0.29446165 0.30141050
0.63069369 0.40664046 0.26843781
0.44006342 0.36609107 0.45119039
0.46767452 0.28338824 0.49646893
0.45910620 0.30541206 0.43663352
position of ions in cartesian coordinates (Angst):
8.32998960 7.23480930 7.21043265
5.37030000 7.62504435 6.84914610
9.39678675 5.81094270 6.11961600
9.11093475 6.83743425 9.12302340
8.86855050 9.21895155 6.26394810
8.72216385 10.38924585 7.26182580
10.14046635 10.68096135 7.82959215
11.08032975 9.63442065 7.18785105
10.36008345 9.24019530 5.89562550
7.92672570 9.30039810 5.06825190
4.90919310 8.73653925 7.67640810
4.42268250 6.52402275 7.00281210
8.92223040 7.85252910 10.15102725
8.86291170 5.50062195 9.64845780
10.75479915 5.37263895 6.36196245
8.92540785 5.49265200 4.78402845
8.34508035 11.26143750 6.69560085
7.97383650 10.20154380 8.04707850
10.44764070 11.69821395 7.54304355
10.17269940 10.64321730 8.92885230
12.09464490 10.02482790 7.01177130
11.17986480 8.75075745 7.84298205
10.72856715 8.30639835 5.44322610
10.49213025 10.03610955 5.13010965
8.11227540 10.25593905 4.54185390
6.87058080 9.24541845 5.37019020
8.10525105 8.48243865 4.35311220
4.74136875 8.50137345 8.74348335
3.90385950 9.06046590 7.31461950
5.57007510 9.61740135 7.62321030
3.42032685 6.85990515 6.64546815
4.24239990 6.21172725 8.05179180
4.69714920 5.63494080 6.40669230
7.90080300 7.85654775 10.58476185
9.12817995 8.85436710 9.74798280
9.63198180 7.67680455 10.98325065
9.02227740 4.74362085 8.86364220
7.83449040 5.38238355 10.05426990
9.56302515 5.28425385 10.47974160
11.47600605 5.94104145 5.71680615
10.90005990 4.28582535 6.12595350
11.02852005 5.51496060 7.42225515
7.85206155 5.68610880 4.68411585
9.03509640 4.41692475 4.52115750
9.46040535 6.09960690 4.02656715
6.60095130 5.49136605 6.76785585
7.01511780 4.25082360 7.44703395
6.88659300 4.58118090 6.54950280
--------------------------------------------------------------------------------------------------------
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 610541. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6146. 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 2779
Maximum index for augmentation-charges 6586 (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) : 0.7745698E+03 (-0.3214222E+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 = 8757.33206792
-Hartree energ DENC = -12737.34542371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40426008
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = -0.00192080
eigenvalues EBANDS = -857.80831397
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 774.56984253 eV
energy without entropy = 774.57176333 energy(sigma->0) = 774.57048279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7772371E+03 (-0.7404401E+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 = 8757.33206792
-Hartree energ DENC = -12737.34542371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40426008
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01160286
eigenvalues EBANDS = -1635.05897678
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.66729662 eV
energy without entropy = -2.67889948 energy(sigma->0) = -2.67116424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2582273E+03 (-0.2554976E+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 = 8757.33206792
-Hartree energ DENC = -12737.34542371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40426008
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01160573
eigenvalues EBANDS = -1893.28626375
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -260.89458071 eV
energy without entropy = -260.90618645 energy(sigma->0) = -260.89844929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2112219E+02 (-0.2098794E+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 = 8757.33206792
-Hartree energ DENC = -12737.34542371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40426008
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01159828
eigenvalues EBANDS = -1914.40844947
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.01677388 eV
energy without entropy = -282.02837217 energy(sigma->0) = -282.02063998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.9112220E+00 (-0.9104015E+00)
number of electron 113.9999964 magnetization
augmentation part 11.3349618 magnetization
Broyden mixing:
rms(total) = 0.27443E+01 rms(broyden)= 0.27421E+01
rms(prec ) = 0.32616E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -12737.34542371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40426008
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01159849
eigenvalues EBANDS = -1915.31967168
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.92799589 eV
energy without entropy = -282.93959437 energy(sigma->0) = -282.93186205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2389868E+02 (-0.6433409E+01)
number of electron 113.9999970 magnetization
augmentation part 10.5779369 magnetization
Broyden mixing:
rms(total) = 0.14528E+01 rms(broyden)= 0.14517E+01
rms(prec ) = 0.16643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -12947.50204072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 386.09331890
PAW double counting = 5607.21575453 -5655.67714146
entropy T*S EENTRO = 0.01160379
eigenvalues EBANDS = -1694.20280249
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -259.02932008 eV
energy without entropy = -259.04092388 energy(sigma->0) = -259.03318801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.2454846E+01 (-0.3085838E+01)
number of electron 113.9999970 magnetization
augmentation part 10.5775584 magnetization
Broyden mixing:
rms(total) = 0.10050E+01 rms(broyden)= 0.10036E+01
rms(prec ) = 0.11645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
1.4770 0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13049.09564420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 391.17848816
PAW double counting = 7125.64597033 -7177.44842279
entropy T*S EENTRO = 0.01291371
eigenvalues EBANDS = -1591.89976663
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.57447406 eV
energy without entropy = -256.58738777 energy(sigma->0) = -256.57877863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1896834E+01 (-0.2984470E+00)
number of electron 113.9999969 magnetization
augmentation part 10.5295115 magnetization
Broyden mixing:
rms(total) = 0.51416E+00 rms(broyden)= 0.51373E+00
rms(prec ) = 0.57157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.2210 1.1747 0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13094.77732628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 393.94290797
PAW double counting = 7956.45978753 -8009.22357056
entropy T*S EENTRO = 0.01727677
eigenvalues EBANDS = -1546.12870253
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.67763975 eV
energy without entropy = -254.69491651 energy(sigma->0) = -254.68339867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.4170951E+00 (-0.1903825E+00)
number of electron 113.9999970 magnetization
augmentation part 10.4618109 magnetization
Broyden mixing:
rms(total) = 0.28230E+00 rms(broyden)= 0.28169E+00
rms(prec ) = 0.36556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
2.2781 1.3608 0.7101 0.7101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13149.20318527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 396.94130721
PAW double counting = 8991.75243217 -9045.29052838
entropy T*S EENTRO = 0.01254726
eigenvalues EBANDS = -1493.50510497
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.26054462 eV
energy without entropy = -254.27309188 energy(sigma->0) = -254.26472704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1472040E+00 (-0.1597300E+00)
number of electron 113.9999969 magnetization
augmentation part 10.5163825 magnetization
Broyden mixing:
rms(total) = 0.12103E+00 rms(broyden)= 0.11990E+00
rms(prec ) = 0.17236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.1712 1.4963 1.0492 0.6414 0.6414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13165.05701075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.29181889
PAW double counting = 9112.87446876 -9166.71968091
entropy T*S EENTRO = 0.01589262
eigenvalues EBANDS = -1477.55081661
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.11334064 eV
energy without entropy = -254.12923325 energy(sigma->0) = -254.11863817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3904370E-01 (-0.1089074E-01)
number of electron 113.9999969 magnetization
augmentation part 10.4973853 magnetization
Broyden mixing:
rms(total) = 0.40980E-01 rms(broyden)= 0.40830E-01
rms(prec ) = 0.86473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
1.9935 1.9935 1.0516 1.0516 0.6504 0.6504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13175.37555924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.49478127
PAW double counting = 9086.57534187 -9140.08973353
entropy T*S EENTRO = 0.02087243
eigenvalues EBANDS = -1467.73198709
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.07429693 eV
energy without entropy = -254.09516936 energy(sigma->0) = -254.08125441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1906345E-01 (-0.2667174E-02)
number of electron 113.9999969 magnetization
augmentation part 10.4938873 magnetization
Broyden mixing:
rms(total) = 0.34365E-01 rms(broyden)= 0.34307E-01
rms(prec ) = 0.67958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.3891 2.3891 1.1251 1.1251 0.6528 0.6528 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13188.77684031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.70814627
PAW double counting = 9080.04083749 -9133.49663244
entropy T*S EENTRO = 0.02147079
eigenvalues EBANDS = -1454.58420265
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.05523348 eV
energy without entropy = -254.07670427 energy(sigma->0) = -254.06239041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1195485E-01 (-0.2114241E-02)
number of electron 113.9999969 magnetization
augmentation part 10.4956555 magnetization
Broyden mixing:
rms(total) = 0.16636E-01 rms(broyden)= 0.16615E-01
rms(prec ) = 0.35691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
2.8727 2.7022 1.2636 1.1366 1.1366 0.6504 0.6504 0.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13207.69875969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.96098269
PAW double counting = 9033.08519292 -9086.40695698
entropy T*S EENTRO = 0.02042518
eigenvalues EBANDS = -1436.03615011
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.04327862 eV
energy without entropy = -254.06370381 energy(sigma->0) = -254.05008702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1578111E-02 (-0.6643791E-03)
number of electron 113.9999969 magnetization
augmentation part 10.4960981 magnetization
Broyden mixing:
rms(total) = 0.14391E-01 rms(broyden)= 0.14381E-01
rms(prec ) = 0.24309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
3.6671 2.5207 1.6233 1.3116 1.1459 0.6525 0.6525 0.8511 0.8511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13217.66028420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.07270168
PAW double counting = 9012.15386777 -9065.42795522
entropy T*S EENTRO = 0.02100077
eigenvalues EBANDS = -1426.23617489
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.04485673 eV
energy without entropy = -254.06585750 energy(sigma->0) = -254.05185699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1021055E-01 (-0.4309017E-03)
number of electron 113.9999969 magnetization
augmentation part 10.4943517 magnetization
Broyden mixing:
rms(total) = 0.91386E-02 rms(broyden)= 0.91213E-02
rms(prec ) = 0.15074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
4.3019 2.4749 2.1079 1.4194 1.1077 1.1077 0.6528 0.6528 0.8674 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13223.83954683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.12003128
PAW double counting = 9010.57042106 -9063.81749664
entropy T*S EENTRO = 0.02124239
eigenvalues EBANDS = -1420.14170591
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.05506729 eV
energy without entropy = -254.07630967 energy(sigma->0) = -254.06214808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9902624E-02 (-0.2090675E-03)
number of electron 113.9999969 magnetization
augmentation part 10.4961394 magnetization
Broyden mixing:
rms(total) = 0.64696E-02 rms(broyden)= 0.64491E-02
rms(prec ) = 0.99862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
5.7310 2.8051 2.3365 1.5481 1.2127 1.2127 0.6536 0.6536 0.8978 0.8633
0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13226.19416562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.11051497
PAW double counting = 9015.75961214 -9069.01050535
entropy T*S EENTRO = 0.02079976
eigenvalues EBANDS = -1417.78321317
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.06496991 eV
energy without entropy = -254.08576967 energy(sigma->0) = -254.07190316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6661907E-02 (-0.8372555E-04)
number of electron 113.9999969 magnetization
augmentation part 10.4962737 magnetization
Broyden mixing:
rms(total) = 0.34694E-02 rms(broyden)= 0.34684E-02
rms(prec ) = 0.53453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7246
6.2503 2.9770 2.2981 1.8949 1.2808 0.6534 0.6534 1.0328 1.0328 0.8794
0.8710 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13227.53787777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.09718595
PAW double counting = 9017.46136624 -9070.71352594
entropy T*S EENTRO = 0.02120110
eigenvalues EBANDS = -1416.43196877
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.07163182 eV
energy without entropy = -254.09283292 energy(sigma->0) = -254.07869885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3721724E-02 (-0.4372882E-04)
number of electron 113.9999969 magnetization
augmentation part 10.4953700 magnetization
Broyden mixing:
rms(total) = 0.24757E-02 rms(broyden)= 0.24662E-02
rms(prec ) = 0.37595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8257
7.0635 3.3375 2.2359 2.2359 1.4113 1.4113 1.0739 1.0739 0.6534 0.6534
0.8641 0.8597 0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13227.86329909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.09356205
PAW double counting = 9019.06203262 -9072.30916020
entropy T*S EENTRO = 0.02116366
eigenvalues EBANDS = -1416.11163995
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.07535354 eV
energy without entropy = -254.09651720 energy(sigma->0) = -254.08240810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2745862E-02 (-0.2628500E-04)
number of electron 113.9999969 magnetization
augmentation part 10.4952295 magnetization
Broyden mixing:
rms(total) = 0.16918E-02 rms(broyden)= 0.16911E-02
rms(prec ) = 0.23585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8274
7.3347 3.6847 2.3720 2.3720 1.6138 1.3202 0.6534 0.6534 1.0028 1.0028
0.9145 0.9145 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13227.88226440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08555057
PAW double counting = 9019.73554362 -9072.98801135
entropy T*S EENTRO = 0.02109055
eigenvalues EBANDS = -1416.08199577
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.07809941 eV
energy without entropy = -254.09918995 energy(sigma->0) = -254.08512959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9282935E-03 (-0.5779177E-05)
number of electron 113.9999969 magnetization
augmentation part 10.4953977 magnetization
Broyden mixing:
rms(total) = 0.81143E-03 rms(broyden)= 0.80908E-03
rms(prec ) = 0.12398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8825
7.6076 4.2484 2.4960 2.4960 1.6310 1.3492 1.3492 0.6534 0.6534 1.0820
1.0820 0.9522 0.8792 0.8786 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13227.93729729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08488480
PAW double counting = 9019.35302154 -9072.60797885
entropy T*S EENTRO = 0.02112734
eigenvalues EBANDS = -1416.02477260
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.07902770 eV
energy without entropy = -254.10015503 energy(sigma->0) = -254.08607014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 158
total energy-change (2. order) :-0.6121763E-03 (-0.4281241E-05)
number of electron 113.9999969 magnetization
augmentation part 10.4955184 magnetization
Broyden mixing:
rms(total) = 0.55648E-03 rms(broyden)= 0.55587E-03
rms(prec ) = 0.79917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
7.6954 4.6371 2.6188 2.6188 1.7527 1.4848 1.4848 0.6534 0.6534 1.0864
1.0864 0.8580 0.8815 0.8815 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13227.95137870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08345587
PAW double counting = 9018.36420457 -9071.61829591
entropy T*S EENTRO = 0.02115032
eigenvalues EBANDS = -1416.01076338
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.07963988 eV
energy without entropy = -254.10079020 energy(sigma->0) = -254.08668998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2221950E-03 (-0.1005895E-05)
number of electron 113.9999969 magnetization
augmentation part 10.4955045 magnetization
Broyden mixing:
rms(total) = 0.39804E-03 rms(broyden)= 0.39784E-03
rms(prec ) = 0.55864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
7.8434 5.3473 2.8895 2.7146 2.1933 1.5330 1.1800 1.1800 0.6534 0.6534
1.1691 1.0627 1.0627 0.8826 0.8826 0.8691 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13227.97319023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08392581
PAW double counting = 9018.22395869 -9071.47792865
entropy T*S EENTRO = 0.02113123
eigenvalues EBANDS = -1415.98974628
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.07986207 eV
energy without entropy = -254.10099330 energy(sigma->0) = -254.08690581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1213992E-03 (-0.8003316E-06)
number of electron 113.9999969 magnetization
augmentation part 10.4954759 magnetization
Broyden mixing:
rms(total) = 0.37667E-03 rms(broyden)= 0.37647E-03
rms(prec ) = 0.49988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
7.8358 5.7719 2.9794 2.3945 2.3945 1.6982 1.6982 1.3511 1.1202 1.1202
0.6534 0.6534 1.0158 1.0158 0.8903 0.8903 0.9672 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13227.97318975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08361187
PAW double counting = 9018.24943271 -9071.50370887
entropy T*S EENTRO = 0.02112962
eigenvalues EBANDS = -1415.98924642
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.07998347 eV
energy without entropy = -254.10111309 energy(sigma->0) = -254.08702668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5444280E-04 (-0.3553136E-06)
number of electron 113.9999969 magnetization
augmentation part 10.4954290 magnetization
Broyden mixing:
rms(total) = 0.13908E-03 rms(broyden)= 0.13752E-03
rms(prec ) = 0.20150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9818
8.0669 6.1160 3.4543 2.4943 2.4943 2.0753 1.5652 1.1313 1.1313 1.2427
0.6534 0.6534 1.0440 1.0440 0.8866 0.8866 0.8810 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13227.99581128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08378055
PAW double counting = 9018.58549966 -9071.83969436
entropy T*S EENTRO = 0.02113084
eigenvalues EBANDS = -1415.96693067
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.08003791 eV
energy without entropy = -254.10116875 energy(sigma->0) = -254.08708152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1657682E-04 (-0.1634100E-06)
number of electron 113.9999969 magnetization
augmentation part 10.4954314 magnetization
Broyden mixing:
rms(total) = 0.13206E-03 rms(broyden)= 0.13198E-03
rms(prec ) = 0.17327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9356
8.0776 6.1625 3.3770 2.3993 2.3993 2.2136 1.3983 1.2106 1.2106 0.6534
0.6534 1.1367 1.1367 1.1428 0.9949 0.9949 0.8915 0.8915 0.8832 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13228.00534147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08372285
PAW double counting = 9018.51291929 -9071.76701137
entropy T*S EENTRO = 0.02113221
eigenvalues EBANDS = -1415.95746337
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.08005449 eV
energy without entropy = -254.10118670 energy(sigma->0) = -254.08709856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6260892E-05 (-0.6116355E-07)
number of electron 113.9999969 magnetization
augmentation part 10.4954314 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8757.33206792
-Hartree energ DENC = -13228.00878366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08375546
PAW double counting = 9018.48975616 -9071.74374039
entropy T*S EENTRO = 0.02113499
eigenvalues EBANDS = -1415.95417067
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.08006075 eV
energy without entropy = -254.10119573 energy(sigma->0) = -254.08710574
--------------------------------------------------------------------------------------------------------
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)
1-110.4641 2 -71.9398 3 -71.9298 4 -72.6184 5 -58.5343
6 -58.1115 7 -58.0101 8 -57.9595 9 -58.0573 10 -57.8010
11 -58.1272 12 -58.0360 13 -58.6145 14 -58.6213 15 -58.2232
16 -58.0350 17 -41.1885 18 -41.3255 19 -41.1253 20 -41.1877
21 -41.1266 22 -41.0466 23 -41.1841 24 -41.1903 25 -41.1101
26 -40.9283 27 -41.1304 28 -40.8640 29 -40.9728 30 -41.0098
31 -40.9262 32 -40.7889 33 -40.8510 34 -41.2299 35 -41.5396
36 -41.3414 37 -41.4590 38 -41.2550 39 -41.3456 40 -40.6841
41 -40.7345 42 -41.0126 43 -40.9472 44 -40.6567 45 -40.6913
46 -43.7805 47 -44.0280 48 -79.8282
E-fermi : -3.4617 XC(G=0): -1.4704 alpha+bet : -0.8165
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0226 2.00000
2 -24.9777 2.00000
3 -24.9164 2.00000
4 -24.8634 2.00000
5 -24.7679 2.00000
6 -24.6454 2.00000
7 -21.5784 2.00000
8 -20.9497 2.00000
9 -20.7903 2.00000
10 -20.4196 2.00000
11 -17.9574 2.00000
12 -17.1106 2.00000
13 -16.9292 2.00000
14 -16.4258 2.00000
15 -16.2617 2.00000
16 -15.5833 2.00000
17 -14.5380 2.00000
18 -13.9350 2.00000
19 -13.7597 2.00000
20 -13.5137 2.00000
21 -12.7581 2.00000
22 -12.2685 2.00000
23 -11.9018 2.00000
24 -11.1657 2.00000
25 -10.9254 2.00000
26 -10.6097 2.00000
27 -10.4860 2.00000
28 -10.3497 2.00000
29 -10.1494 2.00000
30 -9.9977 2.00000
31 -9.8930 2.00000
32 -9.8776 2.00000
33 -9.7710 2.00000
34 -9.6668 2.00000
35 -9.6185 2.00000
36 -9.3533 2.00000
37 -9.0455 2.00000
38 -8.8969 2.00000
39 -8.7034 2.00000
40 -8.4230 2.00000
41 -8.3675 2.00000
42 -8.3381 2.00000
43 -8.2410 2.00000
44 -7.9022 2.00000
45 -7.8388 2.00000
46 -7.7304 2.00000
47 -7.7274 2.00000
48 -7.6138 2.00000
49 -7.2526 2.00000
50 -7.1867 2.00000
51 -6.8132 2.00000
52 -6.4029 2.00000
53 -6.1352 2.00000
54 -5.3850 2.00000
55 -4.8221 2.00000
56 -3.7955 2.03986
57 -3.6144 1.96014
58 -2.7392 -0.00000
59 -0.3878 -0.00000
60 -0.1891 -0.00000
61 0.0651 -0.00000
62 0.2407 -0.00000
63 0.3170 -0.00000
64 0.3456 -0.00000
65 0.4554 -0.00000
66 0.6147 -0.00000
67 0.7506 -0.00000
68 0.8325 -0.00000
69 0.8783 -0.00000
70 0.9412 -0.00000
71 1.0641 -0.00000
72 1.0727 -0.00000
73 1.1192 -0.00000
74 1.1814 -0.00000
75 1.2119 -0.00000
76 1.2906 -0.00000
77 1.3618 -0.00000
78 1.3918 -0.00000
79 1.4492 -0.00000
80 1.4996 -0.00000
81 1.5457 -0.00000
82 1.8006 -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
-24.645 -0.038 0.034 -0.022 -0.003 7.355 0.018 -0.017
-0.038 -24.605 -0.018 -0.037 0.025 0.018 7.336 0.008
0.034 -0.018 -24.620 -0.013 0.033 -0.017 0.008 7.343
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7.355 0.018 -0.017 0.011 0.001 2.506 -0.006 0.005
0.018 7.336 0.008 0.018 -0.012 -0.006 2.515 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.015 0.001 0.099 0.078 0.041 0.051 -0.173 0.309 0.326 0.108 0.014 0.009 -0.156 3.287 -0.132 0.021
0.009 0.014 0.037 -0.014 -0.049 -0.129 0.051 0.073 -0.010 -0.020 0.193 0.082 -0.461 -0.132 2.021 0.177
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-0.007 -0.009 -0.024 0.009 0.032 0.037 -0.017 -0.017 0.004 0.005 -0.139 -0.024 0.176 0.009 -0.502 -0.062
------------------------ 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 3244.20812 3825.88832 1687.22719 358.36665 329.93107 63.56088
Hartree 4843.85321 5179.84323 3204.33392 365.42591 224.39364 21.74460
E(xc) -440.79305 -439.91177 -440.30634 -0.16113 0.33020 0.01486
Local -9325.14055-10200.83717 -6097.14966 -733.35883 -551.37335 -78.49557
n-local -133.13289 -127.62994 -129.10515 -3.01362 1.16313 1.77864
augment 191.91735 188.60297 189.50670 0.38870 0.27826 -0.27334
Kinetic 1594.32110 1551.43126 1564.17694 13.85205 -6.25221 -7.94222
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2237754 -6.0701394 -4.7734456 1.4997339 -1.5292656 0.3878454
in kB -3.9039842 -2.8816118 -2.2660463 0.7119525 -0.7259717 0.1841177
external PRESSURE = -3.0172141 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
-----------------------------------------------------------------------------------------------
0.204E+03 0.108E+02 -.547E+02 -.207E+03 -.608E+01 0.543E+02 0.292E+01 -.476E+01 0.423E+00 -.232E-02 0.193E-02 0.155E-02
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0.119E+02 -.118E+03 0.972E+02 -.118E+02 0.117E+03 -.970E+02 -.144E+00 0.401E+00 -.140E+00 -.318E-03 0.453E-03 -.205E-03
0.858E+02 -.245E+03 -.601E+02 -.856E+02 0.245E+03 0.601E+02 -.184E+00 -.193E-01 -.306E-01 -.249E-03 0.210E-03 0.146E-03
-.105E+03 -.229E+03 -.126E+03 0.105E+03 0.229E+03 0.127E+03 -.320E+00 0.965E-01 -.111E+00 -.120E-03 0.930E-04 0.158E-03
-.264E+03 -.802E+02 -.403E+02 0.264E+03 0.803E+02 0.404E+02 -.479E+00 -.667E-01 -.635E-01 -.120E-03 0.208E-03 0.394E-04
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0.108E+03 -.125E+03 0.242E+03 -.109E+03 0.125E+03 -.242E+03 0.879E+00 -.198E+00 0.390E-01 -.622E-03 0.185E-03 -.311E-03
0.168E+03 -.162E+03 -.906E+02 -.168E+03 0.163E+03 0.917E+02 0.304E+00 -.114E+01 -.120E+01 0.317E-03 -.147E-02 -.106E-02
0.219E+03 0.121E+03 0.603E+01 -.220E+03 -.123E+03 -.592E+01 0.849E+00 0.190E+01 -.131E+00 0.107E-02 0.164E-02 -.133E-03
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0.334E+02 -.967E+02 0.265E+02 -.352E+02 0.101E+03 -.292E+02 0.188E+01 -.424E+01 0.273E+01 -.802E-04 0.314E-04 -.123E-04
0.555E+02 -.452E+02 -.611E+02 -.592E+02 0.443E+02 0.650E+02 0.375E+01 0.864E+00 -.389E+01 -.116E-03 0.248E-04 0.801E-04
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-.229E+02 -.407E+02 -.858E+02 0.231E+02 0.405E+02 0.912E+02 -.198E+00 0.134E+00 -.547E+01 -.314E-04 0.296E-04 0.120E-03
-.957E+02 -.374E+02 0.681E+01 0.101E+03 0.393E+02 -.765E+01 -.507E+01 -.192E+01 0.860E+00 0.376E-05 0.534E-04 -.740E-05
-.659E+02 0.276E+02 -.490E+02 0.664E+02 -.319E+02 0.523E+02 -.567E+00 0.435E+01 -.324E+01 -.147E-04 0.406E-04 0.653E-04
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-.417E+02 -.638E+02 0.791E+02 0.424E+02 0.674E+02 -.827E+02 -.658E+00 -.372E+01 0.366E+01 -.252E-05 0.585E-04 -.788E-04
0.790E+01 -.759E+02 0.719E+02 -.713E+01 0.805E+02 -.745E+02 -.857E+00 -.458E+01 0.256E+01 -.958E-04 0.153E-04 -.659E-04
0.784E+02 -.312E+02 0.335E+02 -.838E+02 0.309E+02 -.321E+02 0.541E+01 0.361E+00 -.149E+01 -.205E-03 -.256E-04 -.185E-05
0.742E+01 0.179E+02 0.943E+02 -.659E+01 -.219E+02 -.980E+02 -.828E+00 0.403E+01 0.360E+01 -.127E-03 0.721E-04 -.758E-04
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0.602E+02 0.433E+02 -.642E+02 -.650E+02 -.439E+02 0.662E+02 0.489E+01 0.577E+00 -.195E+01 -.818E-04 -.260E-04 0.648E-04
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-.855E+02 -.281E+01 0.460E+02 0.888E+02 0.521E+01 -.487E+02 -.327E+01 -.260E+01 0.296E+01 0.118E-03 0.189E-04 -.848E-04
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-.696E+02 0.282E+02 -.546E+02 0.711E+02 -.275E+02 0.597E+02 -.138E+01 -.678E+00 -.530E+01 0.875E-04 -.392E-04 0.151E-03
0.610E+02 0.171E+02 0.689E+02 -.666E+02 -.161E+02 -.695E+02 0.556E+01 -.808E+00 0.565E+00 -.224E-03 0.211E-04 -.114E-03
-.934E+01 0.858E+02 0.573E+02 0.993E+01 -.908E+02 -.584E+02 -.410E+00 0.514E+01 0.127E+01 -.494E-04 -.951E-04 -.121E-03
-.350E+02 -.962E+01 0.933E+02 0.376E+02 0.125E+02 -.971E+02 -.255E+01 -.293E+01 0.362E+01 -.177E-05 0.514E-04 -.186E-03
0.605E+02 -.230E+02 -.748E+01 -.633E+02 0.307E+02 0.875E+01 0.247E+01 -.743E+01 -.160E+01 -.264E-03 0.402E-04 0.662E-05
0.128E+02 0.852E+02 -.848E+02 -.114E+02 -.889E+02 0.930E+02 -.118E+01 0.307E+01 -.780E+01 -.155E-03 -.233E-04 0.118E-04
0.170E+03 0.352E+03 0.102E+03 -.164E+03 -.373E+03 -.146E+03 -.660E+01 0.208E+02 0.442E+02 -.114E-02 -.190E-03 0.397E-04
-----------------------------------------------------------------------------------------------
0.236E+02 -.731E+01 -.578E+02 -.398E-12 0.114E-12 -.568E-13 -.236E+02 0.731E+01 0.579E+02 -.527E-02 0.369E-02 -.187E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.32999 7.23481 7.21043 0.036216 -0.026835 -0.030517
5.37030 7.62504 6.84915 0.258706 -0.025473 -0.106577
9.39679 5.81094 6.11962 -0.086563 0.015790 -0.096186
9.11093 6.83743 9.12302 -0.058120 0.029496 -0.036951
8.86855 9.21895 6.26395 -0.012239 0.026597 0.017254
8.72216 10.38925 7.26183 -0.012960 0.015445 -0.020175
10.14047 10.68096 7.82959 -0.031311 0.005032 -0.011252
11.08033 9.63442 7.18785 -0.043199 0.006052 -0.009849
10.36008 9.24020 5.89563 -0.061964 -0.036415 0.002989
7.92673 9.30040 5.06825 0.039489 0.019501 0.014117
4.90919 8.73654 7.67641 0.102804 -0.140451 -0.112595
4.42268 6.52402 7.00281 0.074179 0.130124 -0.025870
8.92223 7.85253 10.15103 -0.013244 -0.025430 -0.018764
8.86291 5.50062 9.64846 -0.011691 0.031629 -0.022563
10.75480 5.37264 6.36196 0.047439 0.067342 0.017969
8.92541 5.49265 4.78403 0.029789 0.099036 0.001945
8.34508 11.26144 6.69560 0.022056 0.026568 0.046550
7.97384 10.20154 8.04708 0.024291 0.032580 0.002434
10.44764 11.69821 7.54304 0.025494 -0.015477 0.016863
10.17270 10.64322 8.92885 0.000640 0.018999 -0.018873
12.09464 10.02483 7.01177 -0.046061 -0.023066 0.018072
11.17986 8.75076 7.84298 0.001358 0.034864 -0.024256
10.72857 8.30640 5.44323 -0.035445 -0.009994 0.025282
10.49213 10.03611 5.13011 0.006333 -0.044875 0.056898
8.11228 10.25594 4.54185 -0.083967 -0.011241 -0.046023
6.87058 9.24542 5.37019 0.000004 0.050159 -0.062189
8.10525 8.48244 4.35311 0.002399 0.027919 -0.037134
4.74137 8.50137 8.74348 0.078221 -0.126493 0.246330
3.90386 9.06047 7.31462 0.136856 -0.048678 -0.108804
5.57008 9.61740 7.62321 0.076206 -0.132385 -0.102496
3.42033 6.85991 6.64547 0.128836 0.057646 -0.066956
4.24240 6.21173 8.05179 0.062240 -0.108469 0.129381
4.69715 5.63494 6.40669 -0.031298 0.224655 0.097900
7.90080 7.85655 10.58476 0.011225 0.002720 0.059932
9.12818 8.85437 9.74798 -0.010201 -0.001109 0.024488
9.63198 7.67680 10.98325 -0.028767 -0.000121 -0.020624
9.02228 4.74362 8.86364 0.008001 0.027984 0.036379
7.83449 5.38238 10.05427 0.035288 -0.053526 0.034617
9.56303 5.28425 10.47974 -0.006540 0.011676 -0.058676
11.47601 5.94104 5.71681 0.012734 -0.199360 0.237904
10.90006 4.28583 6.12595 -0.171374 0.329552 0.050510
11.02852 5.51496 7.42226 0.057108 0.086676 -0.170329
7.85206 5.68611 4.68412 -0.063654 0.153290 -0.044697
9.03510 4.41692 4.52116 0.179487 0.152844 0.167386
9.46041 6.09961 4.02657 0.072365 -0.100484 -0.233915
6.60095 5.49137 6.76786 -0.391902 0.249483 -0.328126
7.01512 4.25082 7.44703 0.187612 -0.614275 0.367931
6.88659 4.58118 6.54950 -0.516873 -0.189504 0.141265
-----------------------------------------------------------------------------------
total drift: 0.018354 -0.006019 0.005144
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -254.0800607498 eV
energy without entropy= -254.1011957349 energy(sigma->0) = -254.08710574
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