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 0.548 0.488 0.481- 3 2.10 4 2.11 5 2.25
2 0.369 0.505 0.458- 12 1.47 11 1.47
3 0.620 0.395 0.405- 16 1.45 15 1.45 1 2.10
4 0.604 0.457 0.607- 13 1.46 14 1.46 1 2.11
5 0.589 0.618 0.419- 10 1.53 9 1.54 6 1.55 1 2.25
6 0.580 0.696 0.486- 18 1.10 17 1.11 5 1.55 7 1.56
7 0.675 0.714 0.525- 20 1.10 19 1.10 8 1.55 6 1.56
8 0.737 0.643 0.482- 21 1.10 22 1.10 9 1.53 7 1.55
9 0.689 0.618 0.396- 23 1.10 24 1.11 8 1.53 5 1.54
10 0.528 0.625 0.339- 26 1.10 27 1.10 25 1.11 5 1.53
11 0.333 0.579 0.511- 30 1.10 28 1.11 29 1.12 2 1.47
12 0.308 0.429 0.468- 33 1.10 32 1.11 31 1.12 2 1.47
13 0.593 0.524 0.677- 35 1.10 36 1.11 34 1.11 4 1.46
14 0.588 0.368 0.641- 37 1.10 39 1.11 38 1.11 4 1.46
15 0.709 0.361 0.422- 42 1.10 40 1.12 41 1.12 3 1.45
16 0.588 0.373 0.316- 43 1.10 45 1.11 44 1.11 3 1.45
17 0.556 0.754 0.449- 6 1.11
18 0.530 0.683 0.539- 6 1.10
19 0.696 0.781 0.506- 7 1.10
20 0.677 0.711 0.598- 7 1.10
21 0.805 0.669 0.471- 8 1.10
22 0.742 0.584 0.526- 8 1.10
23 0.713 0.556 0.365- 9 1.10
24 0.699 0.672 0.345- 9 1.11
25 0.541 0.689 0.305- 10 1.11
26 0.457 0.622 0.358- 10 1.10
27 0.539 0.571 0.291- 10 1.10
28 0.320 0.564 0.582- 11 1.11
29 0.266 0.596 0.484- 11 1.12
30 0.374 0.639 0.507- 11 1.10
31 0.241 0.448 0.442- 12 1.12
32 0.294 0.409 0.538- 12 1.11
33 0.329 0.369 0.430- 12 1.10
34 0.526 0.524 0.707- 13 1.11
35 0.607 0.591 0.651- 13 1.10
36 0.641 0.511 0.731- 13 1.11
37 0.598 0.318 0.589- 14 1.10
38 0.519 0.360 0.669- 14 1.11
39 0.635 0.353 0.696- 14 1.11
40 0.758 0.399 0.379- 15 1.12
41 0.718 0.289 0.405- 15 1.12
42 0.729 0.369 0.492- 15 1.10
43 0.516 0.385 0.310- 16 1.10
44 0.596 0.301 0.299- 16 1.11
45 0.624 0.413 0.266- 16 1.11
46 0.461 0.347 0.445- 48 0.97
47 0.474 0.266 0.497- 48 0.97
48 0.466 0.283 0.435- 47 0.97 46 0.97
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)
0.547803060 0.487614960 0.481428020
0.368803500 0.504572630 0.458050450
0.619696440 0.394606910 0.405204860
0.604303770 0.457172540 0.606860360
0.589236830 0.617837310 0.419460480
0.580185690 0.695697700 0.486447630
0.674839920 0.713901900 0.524666700
0.736805920 0.643412820 0.482167940
0.689035770 0.618220730 0.395574210
0.527732590 0.625363500 0.338807660
0.332696200 0.578648680 0.510722820
0.307754690 0.428888970 0.468217040
0.593305810 0.523873790 0.676672460
0.587624080 0.367742510 0.641313060
0.709223430 0.361299040 0.421812580
0.587902370 0.372593310 0.316490490
0.555613240 0.754327120 0.449205960
0.530282920 0.683055080 0.538756310
0.696194200 0.781448780 0.505587640
0.676645170 0.711446910 0.597953360
0.804928350 0.668532220 0.471230640
0.742138740 0.584185630 0.525565230
0.713285740 0.556071270 0.365060760
0.698887050 0.671689130 0.345137370
0.541332720 0.689341040 0.304738180
0.457031790 0.622473020 0.357953300
0.539393270 0.571246570 0.290586390
0.319836130 0.564159300 0.581892550
0.265573170 0.596360130 0.483984640
0.373666180 0.639494140 0.506945470
0.240844670 0.448497290 0.442184780
0.294402000 0.409171450 0.538234040
0.328947920 0.369493490 0.430353250
0.525641220 0.524277880 0.706604160
0.607236920 0.590925990 0.650528990
0.641275540 0.511153600 0.731397570
0.597646200 0.317534240 0.588635060
0.519366860 0.359752350 0.669075090
0.634736130 0.352503310 0.696234570
0.757908970 0.398547180 0.379321680
0.717667940 0.289035720 0.404607070
0.728748630 0.368851880 0.492335430
0.516179600 0.385371970 0.309989490
0.595551660 0.301012060 0.298884210
0.623593490 0.413307020 0.266311420
0.460662890 0.346862630 0.445490050
0.474325590 0.266003260 0.496662380
0.465963390 0.283043660 0.434788980
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)
0.54780306 0.48761496 0.48142802
0.36880350 0.50457263 0.45805045
0.61969644 0.39460691 0.40520486
0.60430377 0.45717254 0.60686036
0.58923683 0.61783731 0.41946048
0.58018569 0.69569770 0.48644763
0.67483992 0.71390190 0.52466670
0.73680592 0.64341282 0.48216794
0.68903577 0.61822073 0.39557421
0.52773259 0.62536350 0.33880766
0.33269620 0.57864868 0.51072282
0.30775469 0.42888897 0.46821704
0.59330581 0.52387379 0.67667246
0.58762408 0.36774251 0.64131306
0.70922343 0.36129904 0.42181258
0.58790237 0.37259331 0.31649049
0.55561324 0.75432712 0.44920596
0.53028292 0.68305508 0.53875631
0.69619420 0.78144878 0.50558764
0.67664517 0.71144691 0.59795336
0.80492835 0.66853222 0.47123064
0.74213874 0.58418563 0.52556523
0.71328574 0.55607127 0.36506076
0.69888705 0.67168913 0.34513737
0.54133272 0.68934104 0.30473818
0.45703179 0.62247302 0.35795330
0.53939327 0.57124657 0.29058639
0.31983613 0.56415930 0.58189255
0.26557317 0.59636013 0.48398464
0.37366618 0.63949414 0.50694547
0.24084467 0.44849729 0.44218478
0.29440200 0.40917145 0.53823404
0.32894792 0.36949349 0.43035325
0.52564122 0.52427788 0.70660416
0.60723692 0.59092599 0.65052899
0.64127554 0.51115360 0.73139757
0.59764620 0.31753424 0.58863506
0.51936686 0.35975235 0.66907509
0.63473613 0.35250331 0.69623457
0.75790897 0.39854718 0.37932168
0.71766794 0.28903572 0.40460707
0.72874863 0.36885188 0.49233543
0.51617960 0.38537197 0.30998949
0.59555166 0.30101206 0.29888421
0.62359349 0.41330702 0.26631142
0.46066289 0.34686263 0.44549005
0.47432559 0.26600326 0.49666238
0.46596339 0.28304366 0.43478898
position of ions in cartesian coordinates (Angst):
8.21704590 7.31422440 7.22142030
5.53205250 7.56858945 6.87075675
9.29544660 5.91910365 6.07807290
9.06455655 6.85758810 9.10290540
8.83855245 9.26755965 6.29190720
8.70278535 10.43546550 7.29671445
10.12259880 10.70852850 7.87000050
11.05208880 9.65119230 7.23251910
10.33553655 9.27331095 5.93361315
7.91598885 9.38045250 5.08211490
4.99044300 8.67973020 7.66084230
4.61632035 6.43333455 7.02325560
8.89958715 7.85810685 10.15008690
8.81436120 5.51613765 9.61969590
10.63835145 5.41948560 6.32718870
8.81853555 5.58889965 4.74735735
8.33419860 11.31490680 6.73808940
7.95424380 10.24582620 8.08134465
10.44291300 11.72173170 7.58381460
10.14967755 10.67170365 8.96930040
12.07392525 10.02798330 7.06845960
11.13208110 8.76278445 7.88347845
10.69928610 8.34106905 5.47591140
10.48330575 10.07533695 5.17706055
8.11999080 10.34011560 4.57107270
6.85547685 9.33709530 5.36929950
8.09089905 8.56869855 4.35879585
4.79754195 8.46238950 8.72838825
3.98359755 8.94540195 7.25976960
5.60499270 9.59241210 7.60418205
3.61267005 6.72745935 6.63277170
4.41603000 6.13757175 8.07351060
4.93421880 5.54240235 6.45529875
7.88461830 7.86416820 10.59906240
9.10855380 8.86388985 9.75793485
9.61913310 7.66730400 10.97096355
8.96469300 4.76301360 8.82952590
7.79050290 5.39628525 10.03612635
9.52104195 5.28754965 10.44351855
11.36863455 5.97820770 5.68982520
10.76501910 4.33553580 6.06910605
10.93122945 5.53277820 7.38503145
7.74269400 5.78057955 4.64984235
8.93327490 4.51518090 4.48326315
9.35390235 6.19960530 3.99467130
6.90994335 5.20293945 6.68235075
7.11488385 3.99004890 7.44993570
6.98945085 4.24565490 6.52183470
--------------------------------------------------------------------------------------------------------
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 610522. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6127. 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 2762
Maximum index for augmentation-charges 6575 (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) : 0.7693960E+03 (-0.3218329E+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 = 8836.14742742
-Hartree energ DENC = -12816.87561087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41671577
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.00666508
eigenvalues EBANDS = -862.28835113
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 769.39601927 eV
energy without entropy = 769.38935419 energy(sigma->0) = 769.39379758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7739215E+03 (-0.7337747E+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 = 8836.14742742
-Hartree energ DENC = -12816.87561087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41671577
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01183139
eigenvalues EBANDS = -1636.21504502
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.52550831 eV
energy without entropy = -4.53733970 energy(sigma->0) = -4.52945211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2567577E+03 (-0.2545059E+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 = 8836.14742742
-Hartree energ DENC = -12816.87561087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41671577
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01186006
eigenvalues EBANDS = -1892.97277783
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -261.28321245 eV
energy without entropy = -261.29507251 energy(sigma->0) = -261.28716581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2087802E+02 (-0.2072931E+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 = 8836.14742742
-Hartree energ DENC = -12816.87561087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41671577
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01172473
eigenvalues EBANDS = -1913.85066357
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.16123352 eV
energy without entropy = -282.17295825 energy(sigma->0) = -282.16514176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9119844E+00 (-0.9113687E+00)
number of electron 114.0000019 magnetization
augmentation part 11.3279156 magnetization
Broyden mixing:
rms(total) = 0.27341E+01 rms(broyden)= 0.27318E+01
rms(prec ) = 0.32460E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -12816.87561087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41671577
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01173631
eigenvalues EBANDS = -1914.76265950
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.07321787 eV
energy without entropy = -283.08495418 energy(sigma->0) = -283.07712998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2403213E+02 (-0.5575391E+01)
number of electron 114.0000014 magnetization
augmentation part 10.6403722 magnetization
Broyden mixing:
rms(total) = 0.13792E+01 rms(broyden)= 0.13784E+01
rms(prec ) = 0.15583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
1.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13026.69082098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 386.05697618
PAW double counting = 5601.58823818 -5650.10704200
entropy T*S EENTRO = 0.01195666
eigenvalues EBANDS = -1693.74774542
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -259.04109052 eV
energy without entropy = -259.05304718 energy(sigma->0) = -259.04507608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3113690E+01 (-0.1582108E+01)
number of electron 114.0000011 magnetization
augmentation part 10.5564140 magnetization
Broyden mixing:
rms(total) = 0.82847E+00 rms(broyden)= 0.82790E+00
rms(prec ) = 0.93080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
0.8764 1.5599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13136.06112901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 391.88595886
PAW double counting = 7274.25341903 -7325.66766731
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -1584.19692666
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.92740071 eV
energy without entropy = -255.93899823 energy(sigma->0) = -255.93126655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9760538E+00 (-0.2065101E+00)
number of electron 114.0000012 magnetization
augmentation part 10.5022637 magnetization
Broyden mixing:
rms(total) = 0.46294E+00 rms(broyden)= 0.46240E+00
rms(prec ) = 0.53125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.3131 1.2388 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13180.42691356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 394.51118975
PAW double counting = 8134.94226722 -8187.52494979
entropy T*S EENTRO = 0.01226659
eigenvalues EBANDS = -1540.31255401
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.95134695 eV
energy without entropy = -254.96361354 energy(sigma->0) = -254.95543581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.4839593E+00 (-0.1194363E+00)
number of electron 114.0000012 magnetization
augmentation part 10.5146708 magnetization
Broyden mixing:
rms(total) = 0.92432E-01 rms(broyden)= 0.92101E-01
rms(prec ) = 0.14606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
2.2559 1.3159 1.0428 0.5958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13230.52717042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.03952092
PAW double counting = 9050.35573371 -9104.20844851
entropy T*S EENTRO = 0.01871980
eigenvalues EBANDS = -1490.99308996
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.46738760 eV
energy without entropy = -254.48610740 energy(sigma->0) = -254.47362754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4392882E-01 (-0.1407605E-01)
number of electron 114.0000012 magnetization
augmentation part 10.5058628 magnetization
Broyden mixing:
rms(total) = 0.59448E-01 rms(broyden)= 0.59380E-01
rms(prec ) = 0.10625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
2.1770 1.6631 0.6007 1.0095 1.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13245.54848115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.40402558
PAW double counting = 9080.10708377 -9133.64822248
entropy T*S EENTRO = 0.01807929
eigenvalues EBANDS = -1476.60329066
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.42345879 eV
energy without entropy = -254.44153808 energy(sigma->0) = -254.42948522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2822351E-01 (-0.2455870E-02)
number of electron 114.0000012 magnetization
augmentation part 10.5049329 magnetization
Broyden mixing:
rms(total) = 0.36148E-01 rms(broyden)= 0.36110E-01
rms(prec ) = 0.76915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
2.3135 2.3135 0.6086 1.1150 1.1150 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13258.70699288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.58290264
PAW double counting = 9069.34319861 -9122.75641058
entropy T*S EENTRO = 0.01834559
eigenvalues EBANDS = -1463.72362552
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.39523527 eV
energy without entropy = -254.41358087 energy(sigma->0) = -254.40135047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2034911E-01 (-0.2524127E-02)
number of electron 114.0000012 magnetization
augmentation part 10.5072211 magnetization
Broyden mixing:
rms(total) = 0.18841E-01 rms(broyden)= 0.18822E-01
rms(prec ) = 0.44229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.6688 2.6688 0.6085 1.2275 0.9849 1.0444 1.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13278.75003504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.86561075
PAW double counting = 9037.01011667 -9090.25468868
entropy T*S EENTRO = 0.01782778
eigenvalues EBANDS = -1444.11106452
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.37488616 eV
energy without entropy = -254.39271395 energy(sigma->0) = -254.38082876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.7921463E-03 (-0.1382854E-02)
number of electron 114.0000012 magnetization
augmentation part 10.5031881 magnetization
Broyden mixing:
rms(total) = 0.14566E-01 rms(broyden)= 0.14557E-01
rms(prec ) = 0.27679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
3.2028 2.6018 1.6082 1.5177 0.6089 0.9327 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13292.29142035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.04577225
PAW double counting = 9010.61450749 -9063.75666320
entropy T*S EENTRO = 0.01779943
eigenvalues EBANDS = -1430.85143649
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.37409402 eV
energy without entropy = -254.39189344 energy(sigma->0) = -254.38002716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1052158E-01 (-0.4863740E-03)
number of electron 114.0000012 magnetization
augmentation part 10.5045538 magnetization
Broyden mixing:
rms(total) = 0.82382E-02 rms(broyden)= 0.82292E-02
rms(prec ) = 0.15031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
4.3016 2.4393 2.0610 0.6091 1.2242 1.2242 0.9243 0.9852 0.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13300.39110723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.10660633
PAW double counting = 9002.28557970 -9055.42693627
entropy T*S EENTRO = 0.01768745
eigenvalues EBANDS = -1422.82379243
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.38461560 eV
energy without entropy = -254.40230305 energy(sigma->0) = -254.39051142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6581257E-02 (-0.1527607E-03)
number of electron 114.0000012 magnetization
augmentation part 10.5043017 magnetization
Broyden mixing:
rms(total) = 0.50589E-02 rms(broyden)= 0.50559E-02
rms(prec ) = 0.94239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
5.3472 2.6622 2.1674 1.6689 0.6091 1.2080 1.2080 0.9099 0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13303.93505607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.12720967
PAW double counting = 8999.45340875 -9052.56668309
entropy T*S EENTRO = 0.01763243
eigenvalues EBANDS = -1419.33505540
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.39119686 eV
energy without entropy = -254.40882929 energy(sigma->0) = -254.39707433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1002130E-01 (-0.1030020E-03)
number of electron 114.0000012 magnetization
augmentation part 10.5046748 magnetization
Broyden mixing:
rms(total) = 0.26601E-02 rms(broyden)= 0.26586E-02
rms(prec ) = 0.50507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8480
6.3228 2.9147 2.3307 1.8803 0.6092 1.1890 1.1890 0.9938 0.9938 1.0257
0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13305.36665850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.10083450
PAW double counting = 9001.90171137 -9055.01668373
entropy T*S EENTRO = 0.01769741
eigenvalues EBANDS = -1417.88546606
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.40121815 eV
energy without entropy = -254.41891556 energy(sigma->0) = -254.40711729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4196912E-02 (-0.3274300E-04)
number of electron 114.0000012 magnetization
augmentation part 10.5044262 magnetization
Broyden mixing:
rms(total) = 0.17812E-02 rms(broyden)= 0.17808E-02
rms(prec ) = 0.33050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8950
6.8653 3.1641 2.2745 1.7656 1.7656 0.6092 1.1826 1.1826 0.9824 0.9824
1.0619 0.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13305.85962679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.09581758
PAW double counting = 9005.28100156 -9058.40340633
entropy T*S EENTRO = 0.01770560
eigenvalues EBANDS = -1417.38425355
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.40541507 eV
energy without entropy = -254.42312067 energy(sigma->0) = -254.41131693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3305056E-02 (-0.2973508E-04)
number of electron 114.0000012 magnetization
augmentation part 10.5041783 magnetization
Broyden mixing:
rms(total) = 0.10687E-02 rms(broyden)= 0.10678E-02
rms(prec ) = 0.18863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9525
7.2962 3.6919 2.4379 2.4379 1.5143 0.6091 1.2441 1.2441 0.9878 0.9878
1.0728 0.9289 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13305.94376011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08813966
PAW double counting = 9005.17248734 -9058.29928199
entropy T*S EENTRO = 0.01769006
eigenvalues EBANDS = -1417.29134194
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.40872012 eV
energy without entropy = -254.42641018 energy(sigma->0) = -254.41461681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1221145E-02 (-0.8618889E-05)
number of electron 114.0000012 magnetization
augmentation part 10.5041729 magnetization
Broyden mixing:
rms(total) = 0.68845E-03 rms(broyden)= 0.68822E-03
rms(prec ) = 0.11620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9780
7.5629 4.2366 2.4185 2.4185 1.3874 1.3874 1.4067 1.4067 0.6091 0.9869
0.9869 0.9107 0.9872 0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13306.01668450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08674881
PAW double counting = 9005.72940293 -9058.85577655
entropy T*S EENTRO = 0.01774196
eigenvalues EBANDS = -1417.21872078
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.40994127 eV
energy without entropy = -254.42768323 energy(sigma->0) = -254.41585525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.5346332E-03 (-0.2963036E-05)
number of electron 114.0000012 magnetization
augmentation part 10.5042489 magnetization
Broyden mixing:
rms(total) = 0.38483E-03 rms(broyden)= 0.38425E-03
rms(prec ) = 0.70677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0229
7.8233 4.9038 2.6149 2.6149 1.8498 0.6091 1.3503 1.3503 1.2100 1.2100
0.9924 0.9924 0.8956 0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13306.02159407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08535806
PAW double counting = 9005.17583292 -9058.30183965
entropy T*S EENTRO = 0.01774289
eigenvalues EBANDS = -1417.21332291
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.41047590 eV
energy without entropy = -254.42821879 energy(sigma->0) = -254.41639020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3008944E-03 (-0.1238382E-05)
number of electron 114.0000012 magnetization
augmentation part 10.5041880 magnetization
Broyden mixing:
rms(total) = 0.23993E-03 rms(broyden)= 0.23974E-03
rms(prec ) = 0.42474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0609
7.9083 5.5081 2.9177 2.5066 2.1354 1.5587 1.3561 1.3561 0.6091 1.1382
1.1382 0.9886 0.9886 0.9099 0.9775 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13306.05519828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08619718
PAW double counting = 9004.80205453 -9057.92692075
entropy T*S EENTRO = 0.01773942
eigenvalues EBANDS = -1417.18199576
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.41077679 eV
energy without entropy = -254.42851621 energy(sigma->0) = -254.41668993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1465919E-03 (-0.8321899E-06)
number of electron 114.0000012 magnetization
augmentation part 10.5041636 magnetization
Broyden mixing:
rms(total) = 0.15232E-03 rms(broyden)= 0.15225E-03
rms(prec ) = 0.25318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1025
7.9771 6.0246 3.3320 2.5633 2.3731 1.8299 1.2780 1.2780 0.6091 1.3332
1.3332 0.9912 0.9912 0.9989 0.9989 0.9157 0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13306.07055433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08621893
PAW double counting = 9004.82581317 -9057.95118831
entropy T*S EENTRO = 0.01773905
eigenvalues EBANDS = -1417.16629876
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.41092339 eV
energy without entropy = -254.42866243 energy(sigma->0) = -254.41683640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.5317971E-04 (-0.3192481E-06)
number of electron 114.0000012 magnetization
augmentation part 10.5041792 magnetization
Broyden mixing:
rms(total) = 0.81953E-04 rms(broyden)= 0.81886E-04
rms(prec ) = 0.14201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1121
8.0627 6.3967 3.7540 2.6365 2.3888 1.9791 1.5533 1.3117 1.3117 0.6091
1.1466 1.1466 0.9892 0.9892 0.9775 0.9775 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13306.08081330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08589922
PAW double counting = 9004.86882180 -9057.99418381
entropy T*S EENTRO = 0.01773661
eigenvalues EBANDS = -1417.15578395
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.41097657 eV
energy without entropy = -254.42871318 energy(sigma->0) = -254.41688877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1368106E-04 (-0.1420122E-06)
number of electron 114.0000012 magnetization
augmentation part 10.5041836 magnetization
Broyden mixing:
rms(total) = 0.54330E-04 rms(broyden)= 0.54310E-04
rms(prec ) = 0.96595E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1275
8.1115 6.5935 4.0032 2.7194 2.3119 2.3119 1.7223 1.3184 1.3184 1.3172
1.3172 0.6091 0.9955 0.9955 1.0072 1.0072 0.9390 0.9390 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13306.09433788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08592942
PAW double counting = 9004.86142867 -9057.98685041
entropy T*S EENTRO = 0.01773423
eigenvalues EBANDS = -1417.14224113
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.41099025 eV
energy without entropy = -254.42872447 energy(sigma->0) = -254.41690166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1104964E-04 (-0.9551993E-07)
number of electron 114.0000012 magnetization
augmentation part 10.5041803 magnetization
Broyden mixing:
rms(total) = 0.46493E-04 rms(broyden)= 0.46464E-04
rms(prec ) = 0.67987E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1465
8.2674 6.8590 4.5518 2.8927 2.4596 2.4596 1.8536 1.4804 1.3009 1.3009
0.6091 1.1373 1.1373 0.9927 0.9927 0.9907 0.9907 0.9225 0.8651 0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13306.10652312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08602337
PAW double counting = 9004.84755436 -9057.97286189
entropy T*S EENTRO = 0.01773393
eigenvalues EBANDS = -1417.13027481
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.41100130 eV
energy without entropy = -254.42873523 energy(sigma->0) = -254.41691261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3016577E-05 (-0.4063976E-07)
number of electron 114.0000012 magnetization
augmentation part 10.5041803 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8836.14742742
-Hartree energ DENC = -13306.10851760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.08601079
PAW double counting = 9004.86867088 -9057.99406487
entropy T*S EENTRO = 0.01773447
eigenvalues EBANDS = -1417.12818484
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.41100431 eV
energy without entropy = -254.42873878 energy(sigma->0) = -254.41691580
--------------------------------------------------------------------------------------------------------
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)
1-110.5045 2 -72.0665 3 -72.0252 4 -72.5433 5 -58.4933
6 -58.0917 7 -57.9856 8 -57.9215 9 -58.0198 10 -57.8165
11 -58.2152 12 -58.0618 13 -58.5782 14 -58.5929 15 -58.2614
16 -58.1228 17 -41.1672 18 -41.3203 19 -41.1023 20 -41.1657
21 -41.0961 22 -41.0000 23 -41.1429 24 -41.1497 25 -41.1124
26 -40.9810 27 -41.1401 28 -40.8967 29 -41.0172 30 -41.1184
31 -40.9096 32 -40.7691 33 -40.8616 34 -41.1919 35 -41.5072
36 -41.3025 37 -41.4467 38 -41.2157 39 -41.3127 40 -40.7623
41 -40.7647 42 -41.0434 43 -41.0893 44 -40.6940 45 -40.7647
46 -43.8799 47 -43.9078 48 -79.7891
E-fermi : -3.5199 XC(G=0): -1.4681 alpha+bet : -0.8165
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0552 2.00000
2 -24.9969 2.00000
3 -24.9571 2.00000
4 -24.8884 2.00000
5 -24.8142 2.00000
6 -24.6130 2.00000
7 -21.5243 2.00000
8 -20.9871 2.00000
9 -20.8275 2.00000
10 -20.3853 2.00000
11 -17.9483 2.00000
12 -17.0802 2.00000
13 -16.8855 2.00000
14 -16.4719 2.00000
15 -16.2879 2.00000
16 -15.5694 2.00000
17 -14.5207 2.00000
18 -14.0055 2.00000
19 -13.8585 2.00000
20 -13.4866 2.00000
21 -12.7497 2.00000
22 -12.1500 2.00000
23 -11.8496 2.00000
24 -11.1317 2.00000
25 -10.9161 2.00000
26 -10.5881 2.00000
27 -10.4917 2.00000
28 -10.3200 2.00000
29 -10.2114 2.00000
30 -9.9948 2.00000
31 -9.9323 2.00000
32 -9.8976 2.00000
33 -9.7993 2.00000
34 -9.6869 2.00000
35 -9.5991 2.00000
36 -9.3582 2.00000
37 -9.0248 2.00000
38 -8.8638 2.00000
39 -8.7434 2.00000
40 -8.4646 2.00000
41 -8.4046 2.00000
42 -8.3126 2.00000
43 -8.2759 2.00000
44 -7.9277 2.00000
45 -7.8817 2.00000
46 -7.7194 2.00000
47 -7.6975 2.00000
48 -7.5860 2.00000
49 -7.2341 2.00000
50 -7.1658 2.00000
51 -6.8120 2.00000
52 -6.4175 2.00000
53 -6.2857 2.00000
54 -5.5274 2.00000
55 -4.8009 2.00000
56 -3.8970 2.02276
57 -3.6788 1.97724
58 -2.5420 -0.00000
59 -0.3926 -0.00000
60 -0.3323 -0.00000
61 0.0742 -0.00000
62 0.2683 -0.00000
63 0.3171 -0.00000
64 0.3346 -0.00000
65 0.4248 -0.00000
66 0.6196 -0.00000
67 0.7901 -0.00000
68 0.8368 -0.00000
69 0.9294 -0.00000
70 0.9474 -0.00000
71 1.0702 -0.00000
72 1.0809 -0.00000
73 1.0951 -0.00000
74 1.1847 -0.00000
75 1.2033 -0.00000
76 1.2783 -0.00000
77 1.3604 -0.00000
78 1.3971 -0.00000
79 1.4505 -0.00000
80 1.5015 -0.00000
81 1.5543 -0.00000
82 1.8002 -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
-24.672 -0.035 0.021 -0.028 -0.003 7.370 0.016 -0.011
-0.035 -24.648 -0.021 -0.027 0.030 0.016 7.359 0.010
0.021 -0.021 -24.661 -0.012 0.023 -0.011 0.010 7.364
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0.016 7.359 0.010 0.013 -0.015 -0.006 2.505 -0.004
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.003 0.002 -0.003 -0.004 -0.008 0.002 0.006 0.003 -0.001 0.055 0.009 -0.038 0.002 0.074 0.011
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0.008 -0.001 0.098 0.098 0.040 0.038 -0.184 0.276 0.330 0.099 0.015 0.002 -0.197 3.201 -0.110 0.035
0.016 0.007 0.033 -0.007 -0.039 -0.110 0.030 0.089 -0.015 -0.049 0.214 0.074 -0.361 -0.110 2.167 0.154
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-0.012 -0.005 -0.021 0.005 0.026 0.031 -0.012 -0.022 0.006 0.014 -0.141 -0.023 0.153 0.004 -0.563 -0.057
------------------------ 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 3082.20335 4029.68273 1724.25288 430.94259 312.11927 78.72025
Hartree 4679.94397 5378.85580 3247.30654 428.79864 214.17228 32.49387
E(xc) -440.77676 -439.89386 -440.31678 -0.10781 0.30170 0.05005
Local -9001.35717-10601.44087 -6176.86468 -865.10697 -522.61367 -104.07493
n-local -133.12867 -128.34875 -130.21966 -2.52176 0.83063 1.55700
augment 192.46161 188.47822 189.67110 -0.04240 0.24160 -0.30698
Kinetic 1592.93742 1550.98839 1564.67285 9.96230 -6.46384 -7.80204
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1733006 -5.1353916 -4.9548024 1.9245810 -1.4120418 0.6372237
in kB -5.3041804 -2.4378690 -2.3521399 0.9136356 -0.6703234 0.3025023
external PRESSURE = -3.3647298 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
-----------------------------------------------------------------------------------------------
0.212E+03 0.146E+02 -.622E+02 -.214E+03 -.969E+01 0.624E+02 0.131E+01 -.498E+01 -.288E+00 0.270E-03 0.125E-03 0.986E-04
0.156E+03 -.248E+02 0.956E+02 -.141E+03 0.287E+02 -.119E+03 -.147E+02 -.395E+01 0.235E+02 0.405E-04 -.937E-04 0.123E-03
-.118E+03 0.170E+03 0.111E+03 0.112E+03 -.165E+03 -.103E+03 0.596E+01 -.468E+01 -.825E+01 0.109E-03 0.558E-04 -.540E-04
-.145E+03 0.600E+02 -.216E+03 0.161E+03 -.575E+02 0.202E+03 -.160E+02 -.254E+01 0.143E+02 -.109E-03 -.810E-04 0.322E-03
0.655E+01 -.121E+03 0.970E+02 -.628E+01 0.121E+03 -.968E+02 -.305E+00 0.452E+00 -.174E+00 0.305E-04 0.190E-04 -.169E-03
0.826E+02 -.248E+03 -.620E+02 -.824E+02 0.248E+03 0.619E+02 -.228E+00 -.118E-01 0.418E-01 -.118E-04 -.593E-04 -.793E-04
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-.266E+03 -.764E+02 -.430E+02 0.266E+03 0.764E+02 0.430E+02 -.470E+00 -.747E-02 -.579E-01 -.170E-03 -.132E-03 -.210E-03
-.199E+03 -.697E+02 0.186E+03 0.200E+03 0.691E+02 -.185E+03 -.337E+00 0.568E+00 -.279E-01 -.864E-04 -.717E-04 0.103E-04
0.105E+03 -.132E+03 0.244E+03 -.106E+03 0.132E+03 -.244E+03 0.663E+00 -.241E+00 0.478E-01 0.904E-04 -.297E-04 0.824E-04
0.186E+03 -.160E+03 -.880E+02 -.187E+03 0.161E+03 0.891E+02 0.580E+00 -.123E+01 -.125E+01 0.531E-04 0.204E-04 -.155E-04
0.223E+03 0.129E+03 0.502E+01 -.224E+03 -.131E+03 -.489E+01 0.949E+00 0.219E+01 -.160E+00 0.228E-04 -.187E-04 -.492E-04
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-.260E+03 0.164E+03 0.253E+02 0.263E+03 -.165E+03 -.249E+02 -.290E+01 0.132E+01 -.433E+00 -.125E-03 0.994E-04 0.200E-04
0.797E+00 0.129E+03 0.284E+03 -.140E+01 -.130E+03 -.287E+03 0.606E+00 0.145E+01 0.277E+01 0.443E-05 0.821E-04 0.114E-03
0.326E+02 -.974E+02 0.256E+02 -.344E+02 0.102E+03 -.283E+02 0.184E+01 -.429E+01 0.271E+01 0.666E-05 -.392E-04 0.702E-05
0.551E+02 -.460E+02 -.619E+02 -.589E+02 0.452E+02 0.658E+02 0.374E+01 0.868E+00 -.389E+01 0.168E-04 -.720E-05 -.236E-04
-.366E+02 -.948E+02 0.364E+00 0.383E+02 0.999E+02 -.173E+01 -.160E+01 -.507E+01 0.139E+01 -.170E-04 0.137E-04 -.379E-05
-.230E+02 -.403E+02 -.862E+02 0.232E+02 0.402E+02 0.917E+02 -.173E+00 0.131E+00 -.548E+01 -.134E-04 -.294E-05 0.293E-04
-.965E+02 -.360E+02 0.567E+01 0.102E+03 0.378E+02 -.646E+01 -.510E+01 -.185E+01 0.796E+00 -.182E-04 -.161E-04 -.172E-04
-.654E+02 0.288E+02 -.493E+02 0.658E+02 -.331E+02 0.525E+02 -.464E+00 0.439E+01 -.322E+01 -.309E-04 -.251E-04 -.132E-04
-.667E+02 0.295E+02 0.622E+02 0.685E+02 -.342E+02 -.645E+02 -.183E+01 0.467E+01 0.231E+01 -.445E-04 0.540E-04 0.383E-04
-.434E+02 -.640E+02 0.782E+02 0.442E+02 0.677E+02 -.817E+02 -.738E+00 -.374E+01 0.362E+01 -.289E-04 -.675E-04 0.465E-04
0.639E+01 -.770E+02 0.712E+02 -.551E+01 0.816E+02 -.737E+02 -.950E+00 -.461E+01 0.249E+01 -.719E-05 -.636E-04 0.366E-04
0.793E+02 -.335E+02 0.348E+02 -.847E+02 0.333E+02 -.335E+02 0.541E+01 0.296E+00 -.141E+01 0.671E-04 -.202E-05 -.923E-05
0.690E+01 0.162E+02 0.950E+02 -.608E+01 -.202E+02 -.987E+02 -.816E+00 0.400E+01 0.364E+01 0.711E-06 0.405E-04 0.528E-04
0.463E+02 -.122E+02 -.797E+02 -.472E+02 0.111E+02 0.851E+02 0.974E+00 0.102E+01 -.515E+01 0.185E-04 0.572E-05 -.893E-05
0.846E+02 -.407E+02 0.132E+02 -.892E+02 0.419E+02 -.151E+02 0.472E+01 -.128E+01 0.184E+01 0.258E-04 -.542E-05 -.502E-05
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0.597E+02 0.434E+02 -.648E+02 -.646E+02 -.440E+02 0.669E+02 0.487E+01 0.583E+00 -.201E+01 0.749E-04 0.364E-04 -.338E-04
-.472E+02 0.465E+02 -.783E+02 0.506E+02 -.476E+02 0.822E+02 -.342E+01 0.116E+01 -.399E+01 -.457E-04 0.407E-04 -.607E-04
-.865E+02 -.203E+01 0.464E+02 0.899E+02 0.447E+01 -.491E+02 -.336E+01 -.259E+01 0.296E+01 -.481E-04 -.170E-05 0.265E-04
-.464E+02 0.877E+02 0.195E+02 0.468E+02 -.924E+02 -.206E+02 -.649E+00 0.501E+01 0.117E+01 -.218E-04 0.581E-04 0.148E-04
-.703E+02 0.300E+02 -.534E+02 0.718E+02 -.293E+02 0.585E+02 -.150E+01 -.532E+00 -.531E+01 -.379E-04 0.164E-04 -.321E-04
0.631E+02 0.152E+02 0.681E+02 -.686E+02 -.142E+02 -.688E+02 0.550E+01 -.817E+00 0.596E+00 0.269E-04 0.917E-05 0.235E-04
-.100E+02 0.841E+02 0.597E+02 0.106E+02 -.892E+02 -.608E+02 -.437E+00 0.518E+01 0.128E+01 -.865E-05 0.471E-04 0.254E-04
-.346E+02 -.110E+02 0.938E+02 0.372E+02 0.138E+02 -.977E+02 -.259E+01 -.297E+01 0.361E+01 -.167E-04 0.155E-05 0.357E-04
0.419E+02 -.229E+02 -.251E+01 -.428E+02 0.312E+02 0.319E+01 0.736E+00 -.796E+01 -.118E+01 0.152E-04 -.831E-04 -.216E-04
0.963E+01 0.777E+02 -.865E+02 -.847E+01 -.807E+02 0.945E+02 -.109E+01 0.233E+01 -.787E+01 -.110E-04 0.296E-04 -.956E-04
0.151E+03 0.357E+03 0.952E+02 -.152E+03 -.384E+03 -.137E+03 0.573E+00 0.259E+02 0.428E+02 0.138E-04 0.192E-05 -.102E-03
-----------------------------------------------------------------------------------------------
0.201E+02 -.873E+01 -.577E+02 -.369E-12 -.568E-13 -.227E-12 -.201E+02 0.873E+01 0.577E+02 0.561E-05 -.369E-04 -.299E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.21705 7.31422 7.22142 -0.044651 -0.065616 -0.054911
5.53205 7.56859 6.87076 0.336906 -0.034623 -0.076819
9.29545 5.91910 6.07807 -0.199593 -0.101799 0.032761
9.06456 6.85759 9.10291 -0.091786 0.029536 -0.030921
8.83855 9.26756 6.29191 -0.039340 0.024354 0.034203
8.70279 10.43547 7.29671 -0.016889 0.035415 -0.016056
10.12260 10.70853 7.87000 -0.030063 0.009104 -0.011684
11.05209 9.65119 7.23252 -0.044495 -0.003566 0.000122
10.33554 9.27331 5.93361 -0.077077 -0.022537 0.025289
7.91599 9.38045 5.08211 0.024820 0.034389 0.014945
4.99044 8.67973 7.66084 0.126851 -0.138686 -0.092318
4.61632 6.43333 7.02326 0.113941 0.128050 -0.021020
8.89959 7.85811 10.15009 -0.029687 -0.007272 -0.008869
8.81436 5.51614 9.61970 -0.031643 0.043146 -0.019959
10.63835 5.41949 6.32719 -0.031778 0.103040 0.014663
8.81854 5.58890 4.74736 0.001730 0.127203 0.002246
8.33420 11.31491 6.73809 0.021331 0.052569 0.046136
7.95424 10.24583 8.08134 0.027203 0.060530 0.005096
10.44291 11.72173 7.58381 0.031346 -0.011910 0.017055
10.14968 10.67170 8.96930 0.000674 0.018805 -0.013988
12.07393 10.02798 7.06846 -0.056691 -0.025376 0.007786
11.13208 8.76278 7.88348 0.001871 0.033568 -0.017240
10.69929 8.34107 5.47591 -0.054856 -0.033690 0.030888
10.48331 10.07534 5.17706 -0.016985 -0.058710 0.061241
8.11999 10.34012 4.57107 -0.072697 -0.005624 -0.052017
6.85548 9.33710 5.36930 -0.004863 0.064919 -0.079065
8.09090 8.56870 4.35880 0.007647 0.034341 -0.027918
4.79754 8.46239 8.72839 0.119616 -0.115638 0.216876
3.98360 8.94540 7.25977 0.176246 -0.073479 -0.125973
5.60499 9.59241 7.60418 0.112979 -0.114725 -0.081881
3.61267 6.72746 6.63277 0.206033 0.078531 -0.073048
4.41603 6.13757 8.07351 0.106335 -0.102593 0.115940
4.93422 5.54240 6.45530 0.009519 0.187317 0.092943
7.88462 7.86417 10.59906 0.008815 0.013755 0.071658
9.10855 8.86389 9.75793 -0.013279 0.003129 0.030976
9.61913 7.66730 10.97096 -0.025852 -0.013911 -0.036208
8.96469 4.76301 8.82953 0.008256 0.032651 0.018920
7.79050 5.39629 10.03613 0.025562 -0.055769 0.026323
9.52104 5.28755 10.44352 -0.009440 0.042819 -0.085207
11.36863 5.97821 5.68983 0.058016 -0.152932 0.198817
10.76502 4.33554 6.06911 -0.280703 0.321731 0.060223
10.93123 5.53278 7.38503 -0.034685 0.140659 -0.143071
7.74269 5.78058 4.64984 -0.054237 0.178001 -0.083566
8.93327 4.51518 4.48326 0.160733 0.148974 0.193647
9.35390 6.19961 3.99467 0.022584 -0.085860 -0.288083
6.90994 5.20294 6.68235 -0.133608 0.275644 -0.496718
7.11488 3.99005 7.44994 0.068882 -0.676638 0.154381
6.98945 4.24565 6.52183 -0.382998 -0.321226 0.463408
-----------------------------------------------------------------------------------
total drift: -0.025461 -0.001734 -0.009446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -254.4110043138 eV
energy without entropy= -254.4287387829 energy(sigma->0) = -254.41691580
--------------------------------------------------------------------------------------------------------