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 00:22:33
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 0.536 0.495 0.481- 3 2.11 4 2.12 2 2.20 5 2.25
2 0.390 0.497 0.465- 12 1.47 11 1.47 1 2.20
3 0.600 0.396 0.404- 16 1.46 15 1.47 1 2.11
4 0.597 0.460 0.604- 13 1.46 14 1.46 1 2.12
5 0.585 0.624 0.423- 10 1.53 9 1.55 6 1.55 1 2.25
6 0.577 0.702 0.491- 18 1.10 17 1.10 5 1.55 7 1.56
7 0.672 0.718 0.530- 20 1.10 19 1.10 8 1.54 6 1.56
8 0.733 0.646 0.488- 21 1.10 22 1.10 9 1.53 7 1.54
9 0.686 0.623 0.401- 23 1.10 24 1.11 8 1.53 5 1.55
10 0.526 0.636 0.341- 26 1.10 27 1.10 25 1.11 5 1.53
11 0.343 0.571 0.508- 30 1.10 28 1.11 29 1.11 2 1.47
12 0.333 0.417 0.471- 33 1.10 32 1.11 31 1.11 2 1.47
13 0.590 0.524 0.676- 35 1.10 36 1.11 34 1.11 4 1.46
14 0.581 0.370 0.637- 37 1.10 39 1.11 38 1.11 4 1.46
15 0.692 0.366 0.417- 42 1.10 40 1.11 41 1.12 3 1.47
16 0.573 0.383 0.312- 43 1.10 45 1.11 44 1.11 3 1.46
17 0.554 0.761 0.455- 6 1.10
18 0.528 0.689 0.543- 6 1.10
19 0.695 0.785 0.511- 7 1.10
20 0.673 0.715 0.603- 7 1.10
21 0.802 0.669 0.479- 8 1.10
22 0.735 0.586 0.531- 8 1.10
23 0.710 0.561 0.369- 9 1.10
24 0.698 0.677 0.352- 9 1.11
25 0.542 0.701 0.309- 10 1.11
26 0.455 0.635 0.358- 10 1.10
27 0.537 0.583 0.291- 10 1.10
28 0.327 0.558 0.579- 11 1.11
29 0.277 0.581 0.476- 11 1.11
30 0.378 0.635 0.503- 11 1.10
31 0.267 0.431 0.441- 12 1.11
32 0.318 0.399 0.541- 12 1.11
33 0.361 0.358 0.437- 12 1.10
34 0.523 0.525 0.708- 13 1.11
35 0.605 0.592 0.652- 13 1.10
36 0.639 0.510 0.729- 13 1.11
37 0.590 0.320 0.584- 14 1.10
38 0.513 0.361 0.667- 14 1.11
39 0.629 0.353 0.691- 14 1.11
40 0.740 0.405 0.375- 15 1.11
41 0.702 0.295 0.396- 15 1.12
42 0.715 0.371 0.487- 15 1.10
43 0.501 0.398 0.305- 16 1.10
44 0.582 0.313 0.290- 16 1.11
45 0.610 0.427 0.265- 16 1.11
46 0.508 0.314 0.435- 48 1.00
47 0.487 0.235 0.494- 48 0.97
48 0.486 0.251 0.431- 47 0.97 46 1.00
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)
0.535521750 0.495121520 0.481338480
0.389904010 0.496668800 0.464654410
0.600082110 0.396373990 0.404173280
0.597444620 0.459569020 0.603673470
0.585079300 0.623932360 0.423370520
0.577474790 0.701607900 0.491183580
0.672235240 0.717667210 0.530140990
0.732790360 0.645725730 0.488255330
0.685608390 0.622725910 0.400768350
0.526379760 0.636082820 0.340981720
0.342861810 0.570907800 0.507854390
0.333380940 0.417121650 0.471253540
0.590033730 0.524461690 0.675931720
0.580785310 0.369715110 0.637462770
0.692413740 0.366062620 0.417039870
0.572577950 0.383413190 0.311847180
0.554091550 0.761314460 0.455019140
0.527571380 0.688941000 0.543401180
0.695401350 0.784632260 0.511125110
0.673397330 0.715345180 0.603438230
0.801843560 0.668944350 0.478868970
0.735463010 0.585981670 0.531048830
0.709568390 0.560892460 0.369372180
0.697680990 0.676907760 0.351547630
0.542247460 0.700609950 0.309045870
0.455118030 0.635153220 0.357999780
0.537498610 0.583068730 0.291399690
0.327236600 0.558488440 0.578785350
0.276651520 0.580851640 0.476275410
0.378225680 0.635091410 0.503327670
0.267267050 0.430832930 0.440633130
0.317571060 0.398918210 0.541018680
0.361381310 0.358406070 0.437201100
0.523469450 0.525298020 0.708382350
0.604529790 0.592084960 0.651656810
0.639356000 0.509671490 0.729053110
0.589661490 0.319930080 0.584231570
0.513181440 0.361413500 0.666669170
0.628926370 0.352982990 0.691180310
0.739579320 0.405240360 0.375284890
0.701934220 0.295243430 0.396280720
0.714891950 0.370770290 0.486692300
0.501044740 0.397708560 0.305032590
0.581550630 0.313102490 0.290332790
0.610494810 0.426690790 0.265398660
0.507663930 0.313619260 0.435312810
0.487416680 0.234627980 0.493929120
0.485968850 0.250701390 0.431258030
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)
0.53552175 0.49512152 0.48133848
0.38990401 0.49666880 0.46465441
0.60008211 0.39637399 0.40417328
0.59744462 0.45956902 0.60367347
0.58507930 0.62393236 0.42337052
0.57747479 0.70160790 0.49118358
0.67223524 0.71766721 0.53014099
0.73279036 0.64572573 0.48825533
0.68560839 0.62272591 0.40076835
0.52637976 0.63608282 0.34098172
0.34286181 0.57090780 0.50785439
0.33338094 0.41712165 0.47125354
0.59003373 0.52446169 0.67593172
0.58078531 0.36971511 0.63746277
0.69241374 0.36606262 0.41703987
0.57257795 0.38341319 0.31184718
0.55409155 0.76131446 0.45501914
0.52757138 0.68894100 0.54340118
0.69540135 0.78463226 0.51112511
0.67339733 0.71534518 0.60343823
0.80184356 0.66894435 0.47886897
0.73546301 0.58598167 0.53104883
0.70956839 0.56089246 0.36937218
0.69768099 0.67690776 0.35154763
0.54224746 0.70060995 0.30904587
0.45511803 0.63515322 0.35799978
0.53749861 0.58306873 0.29139969
0.32723660 0.55848844 0.57878535
0.27665152 0.58085164 0.47627541
0.37822568 0.63509141 0.50332767
0.26726705 0.43083293 0.44063313
0.31757106 0.39891821 0.54101868
0.36138131 0.35840607 0.43720110
0.52346945 0.52529802 0.70838235
0.60452979 0.59208496 0.65165681
0.63935600 0.50967149 0.72905311
0.58966149 0.31993008 0.58423157
0.51318144 0.36141350 0.66666917
0.62892637 0.35298299 0.69118031
0.73957932 0.40524036 0.37528489
0.70193422 0.29524343 0.39628072
0.71489195 0.37077029 0.48669230
0.50104474 0.39770856 0.30503259
0.58155063 0.31310249 0.29033279
0.61049481 0.42669079 0.26539866
0.50766393 0.31361926 0.43531281
0.48741668 0.23462798 0.49392912
0.48596885 0.25070139 0.43125803
position of ions in cartesian coordinates (Angst):
8.03282625 7.42682280 7.22007720
5.84856015 7.45003200 6.96981615
9.00123165 5.94560985 6.06259920
8.96166930 6.89353530 9.05510205
8.77618950 9.35898540 6.35055780
8.66212185 10.52411850 7.36775370
10.08352860 10.76500815 7.95211485
10.99185540 9.68588595 7.32382995
10.28412585 9.34088865 6.01152525
7.89569640 9.54124230 5.11472580
5.14292715 8.56361700 7.61781585
5.00071410 6.25682475 7.06880310
8.85050595 7.86692535 10.13897580
8.71177965 5.54572665 9.56194155
10.38620610 5.49093930 6.25559805
8.58866925 5.75119785 4.67770770
8.31137325 11.41971690 6.82528710
7.91357070 10.33411500 8.15101770
10.43102025 11.76948390 7.66687665
10.10095995 10.73017770 9.05157345
12.02765340 10.03416525 7.18303455
11.03194515 8.78972505 7.96573245
10.64352585 8.41338690 5.54058270
10.46521485 10.15361640 5.27321445
8.13371190 10.50914925 4.63568805
6.82677045 9.52729830 5.36999670
8.06247915 8.74603095 4.37099535
4.90854900 8.37732660 8.68178025
4.14977280 8.71277460 7.14413115
5.67338520 9.52637115 7.54991505
4.00900575 6.46249395 6.60949695
4.76356590 5.98377315 8.11528020
5.42071965 5.37609105 6.55801650
7.85204175 7.87947030 10.62573525
9.06794685 8.88127440 9.77485215
9.59034000 7.64507235 10.93579665
8.84492235 4.79895120 8.76347355
7.69772160 5.42120250 10.00003755
9.43389555 5.29474485 10.36770465
11.09368980 6.07860540 5.62927335
10.52901330 4.42865145 5.94421080
10.72337925 5.56155435 7.30038450
7.51567110 5.96562840 4.57548885
8.72325945 4.69653735 4.35499185
9.15742215 6.40036185 3.98097990
7.61495895 4.70428890 6.52969215
7.31125020 3.51941970 7.40893680
7.28953275 3.76052085 6.46887045
--------------------------------------------------------------------------------------------------------
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 610526. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6131. 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 2766
Maximum index for augmentation-charges 6581 (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) : 0.7728888E+03 (-0.3217103E+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 = 9088.10060781
-Hartree energ DENC = -13066.22447994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88559698
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01367440
eigenvalues EBANDS = -861.87578744
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 772.88878481 eV
energy without entropy = 772.87511041 energy(sigma->0) = 772.88422668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7785796E+03 (-0.7394372E+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 = 9088.10060781
-Hartree energ DENC = -13066.22447994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88559698
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01170904
eigenvalues EBANDS = -1640.45339870
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.69079182 eV
energy without entropy = -5.70250086 energy(sigma->0) = -5.69469483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2567246E+03 (-0.2546686E+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 = 9088.10060781
-Hartree energ DENC = -13066.22447994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88559698
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.02577446
eigenvalues EBANDS = -1897.19207508
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.41540278 eV
energy without entropy = -262.44117724 energy(sigma->0) = -262.42399427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2087836E+02 (-0.2075007E+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 = 9088.10060781
-Hartree energ DENC = -13066.22447994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88559698
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.02235497
eigenvalues EBANDS = -1918.06701063
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.29375782 eV
energy without entropy = -283.31611279 energy(sigma->0) = -283.30120948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7988374E+00 (-0.7981156E+00)
number of electron 113.9999968 magnetization
augmentation part 11.3287937 magnetization
Broyden mixing:
rms(total) = 0.27237E+01 rms(broyden)= 0.27214E+01
rms(prec ) = 0.32216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13066.22447994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88559698
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.02133735
eigenvalues EBANDS = -1918.86483044
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.09259525 eV
energy without entropy = -284.11393260 energy(sigma->0) = -284.09970770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2383992E+02 (-0.4705252E+01)
number of electron 113.9999974 magnetization
augmentation part 10.7506892 magnetization
Broyden mixing:
rms(total) = 0.13443E+01 rms(broyden)= 0.13439E+01
rms(prec ) = 0.15153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
1.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13276.03171738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 386.42016265
PAW double counting = 5639.80374338 -5688.71811711
entropy T*S EENTRO = 0.01926182
eigenvalues EBANDS = -1697.54653670
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -260.25267610 eV
energy without entropy = -260.27193792 energy(sigma->0) = -260.25909671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3462816E+01 (-0.1195248E+01)
number of electron 113.9999976 magnetization
augmentation part 10.5804128 magnetization
Broyden mixing:
rms(total) = 0.71931E+00 rms(broyden)= 0.71912E+00
rms(prec ) = 0.78591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
1.2965 2.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13397.26491109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 393.22717659
PAW double counting = 7494.95039291 -7546.20170180
entropy T*S EENTRO = 0.02407161
eigenvalues EBANDS = -1577.32541598
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.78986053 eV
energy without entropy = -256.81393213 energy(sigma->0) = -256.79788440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9057291E+00 (-0.1542242E+00)
number of electron 113.9999975 magnetization
augmentation part 10.5858690 magnetization
Broyden mixing:
rms(total) = 0.14447E+00 rms(broyden)= 0.14439E+00
rms(prec ) = 0.20447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
2.2737 1.1993 1.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13459.71261264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 396.72741945
PAW double counting = 8937.68765212 -8991.40507747
entropy T*S EENTRO = 0.02420841
eigenvalues EBANDS = -1515.00624854
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.88413141 eV
energy without entropy = -255.90833983 energy(sigma->0) = -255.89220088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1335913E+00 (-0.2850562E-01)
number of electron 113.9999975 magnetization
augmentation part 10.5600198 magnetization
Broyden mixing:
rms(total) = 0.68848E-01 rms(broyden)= 0.68779E-01
rms(prec ) = 0.11906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
1.0611 1.0611 2.1890 1.8015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13489.45593343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.87769039
PAW double counting = 9169.62420726 -9223.26118174
entropy T*S EENTRO = 0.02388136
eigenvalues EBANDS = -1486.35973118
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.75054011 eV
energy without entropy = -255.77442146 energy(sigma->0) = -255.75850056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.4160917E-01 (-0.6157239E-02)
number of electron 113.9999975 magnetization
augmentation part 10.5591583 magnetization
Broyden mixing:
rms(total) = 0.45455E-01 rms(broyden)= 0.45396E-01
rms(prec ) = 0.86759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
2.1104 2.1104 1.1063 1.1063 0.6962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13506.40620007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.11977383
PAW double counting = 9165.57954483 -9219.17006054
entropy T*S EENTRO = 0.02517011
eigenvalues EBANDS = -1469.65768634
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.70893094 eV
energy without entropy = -255.73410105 energy(sigma->0) = -255.71732098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1380321E-01 (-0.1431540E-02)
number of electron 113.9999975 magnetization
augmentation part 10.5638994 magnetization
Broyden mixing:
rms(total) = 0.49216E-01 rms(broyden)= 0.49031E-01
rms(prec ) = 0.80747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
2.2153 2.2153 1.2048 1.2048 0.9648 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13516.85195982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.26535230
PAW double counting = 9155.43389007 -9208.98561110
entropy T*S EENTRO = 0.02455538
eigenvalues EBANDS = -1459.38188181
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.69512773 eV
energy without entropy = -255.71968310 energy(sigma->0) = -255.70331285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.9192473E-02 (-0.1365030E-02)
number of electron 113.9999975 magnetization
augmentation part 10.5651036 magnetization
Broyden mixing:
rms(total) = 0.23214E-01 rms(broyden)= 0.23057E-01
rms(prec ) = 0.47909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
2.5929 2.5929 1.1671 1.1671 1.0219 1.0219 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13528.12836767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.42860491
PAW double counting = 9133.91668487 -9187.36729452
entropy T*S EENTRO = 0.02429559
eigenvalues EBANDS = -1448.36038568
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.68593525 eV
energy without entropy = -255.71023084 energy(sigma->0) = -255.69403378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1824616E-02 (-0.1289634E-02)
number of electron 113.9999975 magnetization
augmentation part 10.5615446 magnetization
Broyden mixing:
rms(total) = 0.13759E-01 rms(broyden)= 0.13753E-01
rms(prec ) = 0.28212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
3.4443 2.5676 1.4329 1.4329 1.0310 1.0261 1.0261 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13541.66838620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.60436462
PAW double counting = 9103.22315242 -9156.52503457
entropy T*S EENTRO = 0.02387558
eigenvalues EBANDS = -1435.14260974
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.68411064 eV
energy without entropy = -255.70798621 energy(sigma->0) = -255.69206916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7937629E-02 (-0.7318931E-03)
number of electron 113.9999975 magnetization
augmentation part 10.5587712 magnetization
Broyden mixing:
rms(total) = 0.10088E-01 rms(broyden)= 0.10080E-01
rms(prec ) = 0.16813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
4.4762 2.5408 2.2124 0.9962 0.9962 1.2541 1.1322 0.8893 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13551.24786477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.68844102
PAW double counting = 9091.23689500 -9144.48841815
entropy T*S EENTRO = 0.02393034
eigenvalues EBANDS = -1425.70555895
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.69204827 eV
energy without entropy = -255.71597861 energy(sigma->0) = -255.70002505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9692865E-02 (-0.1501257E-03)
number of electron 113.9999975 magnetization
augmentation part 10.5600841 magnetization
Broyden mixing:
rms(total) = 0.57686E-02 rms(broyden)= 0.57653E-02
rms(prec ) = 0.98624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6984
5.0918 2.5514 2.3879 1.0796 1.0796 1.2887 1.2219 0.9667 0.9667 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13554.53031818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.68954692
PAW double counting = 9094.67236765 -9147.93047116
entropy T*S EENTRO = 0.02394811
eigenvalues EBANDS = -1422.42734172
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.70174113 eV
energy without entropy = -255.72568924 energy(sigma->0) = -255.70972383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9481525E-02 (-0.1190498E-03)
number of electron 113.9999975 magnetization
augmentation part 10.5611804 magnetization
Broyden mixing:
rms(total) = 0.35505E-02 rms(broyden)= 0.35478E-02
rms(prec ) = 0.60104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8422
6.3514 2.9027 2.3080 2.0543 1.0390 1.0390 1.1622 1.1622 0.9479 0.9479
0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13555.79295905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.67089410
PAW double counting = 9100.65777477 -9153.92657097
entropy T*S EENTRO = 0.02390915
eigenvalues EBANDS = -1421.14479791
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.71122266 eV
energy without entropy = -255.73513181 energy(sigma->0) = -255.71919237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5581699E-02 (-0.4861236E-04)
number of electron 113.9999975 magnetization
augmentation part 10.5609941 magnetization
Broyden mixing:
rms(total) = 0.24002E-02 rms(broyden)= 0.23998E-02
rms(prec ) = 0.37490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8425
6.6715 3.0672 2.3623 1.9352 1.0963 1.0963 1.3274 1.1523 1.0441 1.0441
0.9638 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13556.23359369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.65413233
PAW double counting = 9102.25902918 -9155.53769491
entropy T*S EENTRO = 0.02393466
eigenvalues EBANDS = -1420.68313917
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.71680435 eV
energy without entropy = -255.74073902 energy(sigma->0) = -255.72478258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2708728E-02 (-0.2063536E-04)
number of electron 113.9999975 magnetization
augmentation part 10.5605835 magnetization
Broyden mixing:
rms(total) = 0.11532E-02 rms(broyden)= 0.11519E-02
rms(prec ) = 0.21429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9416
7.3422 3.7339 2.3731 2.3731 1.6781 1.0765 1.0765 1.2375 1.0805 1.0805
0.9200 0.9200 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13556.49303259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.65393186
PAW double counting = 9102.21044618 -9155.49081142
entropy T*S EENTRO = 0.02390688
eigenvalues EBANDS = -1420.42448124
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.71951308 eV
energy without entropy = -255.74341996 energy(sigma->0) = -255.72748204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1720802E-02 (-0.1322113E-04)
number of electron 113.9999975 magnetization
augmentation part 10.5605331 magnetization
Broyden mixing:
rms(total) = 0.82403E-03 rms(broyden)= 0.82318E-03
rms(prec ) = 0.13000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9355
7.6356 4.1227 2.4643 2.4643 1.4463 1.1173 1.1173 1.2216 1.1528 1.1528
0.9770 0.9378 0.9378 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13556.49822272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.64896354
PAW double counting = 9101.70071701 -9154.98078802
entropy T*S EENTRO = 0.02392892
eigenvalues EBANDS = -1420.41635987
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.72123388 eV
energy without entropy = -255.74516281 energy(sigma->0) = -255.72921019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.4559565E-03 (-0.1965716E-05)
number of electron 113.9999975 magnetization
augmentation part 10.5605471 magnetization
Broyden mixing:
rms(total) = 0.49489E-03 rms(broyden)= 0.49480E-03
rms(prec ) = 0.85378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0157
7.8500 4.7990 2.5659 2.5659 1.8127 1.8127 0.3496 1.0830 1.0830 1.1470
1.1470 1.0785 1.0785 0.9311 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13556.53979719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.64924302
PAW double counting = 9101.83239060 -9155.11138655
entropy T*S EENTRO = 0.02392605
eigenvalues EBANDS = -1420.37659302
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.72168984 eV
energy without entropy = -255.74561589 energy(sigma->0) = -255.72966519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.4863776E-03 (-0.3269879E-05)
number of electron 113.9999975 magnetization
augmentation part 10.5605968 magnetization
Broyden mixing:
rms(total) = 0.35123E-03 rms(broyden)= 0.35092E-03
rms(prec ) = 0.52674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9980
7.8683 5.3108 2.6677 2.5817 2.1852 0.3496 1.4704 1.2642 1.2642 1.0542
1.0542 1.0566 1.0566 0.9187 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13556.53372452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.64846188
PAW double counting = 9101.39909154 -9154.67653423
entropy T*S EENTRO = 0.02392333
eigenvalues EBANDS = -1420.38392145
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.72217622 eV
energy without entropy = -255.74609954 energy(sigma->0) = -255.73015066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7198736E-04 (-0.2791912E-06)
number of electron 113.9999975 magnetization
augmentation part 10.5605652 magnetization
Broyden mixing:
rms(total) = 0.19817E-03 rms(broyden)= 0.19799E-03
rms(prec ) = 0.33667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0152
7.9876 5.5802 2.9099 2.5704 2.1400 1.5884 1.5884 0.3496 1.4726 1.0648
1.0648 1.1163 1.1163 0.9368 0.9368 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13556.56673584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.64932618
PAW double counting = 9101.48828266 -9154.76595727
entropy T*S EENTRO = 0.02392600
eigenvalues EBANDS = -1420.35161719
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.72224821 eV
energy without entropy = -255.74617421 energy(sigma->0) = -255.73022354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.9454456E-04 (-0.7126926E-06)
number of electron 113.9999975 magnetization
augmentation part 10.5605247 magnetization
Broyden mixing:
rms(total) = 0.19652E-03 rms(broyden)= 0.19637E-03
rms(prec ) = 0.27063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0306
8.0540 6.0254 3.4260 2.3867 2.3867 1.9839 1.3179 1.3179 0.3496 1.3001
1.0410 1.0410 1.0637 1.0637 0.9325 0.9325 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13556.58098475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.64904124
PAW double counting = 9101.39092451 -9154.66915045
entropy T*S EENTRO = 0.02392724
eigenvalues EBANDS = -1420.33662779
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.72234275 eV
energy without entropy = -255.74626999 energy(sigma->0) = -255.73031850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2319657E-04 (-0.1432047E-06)
number of electron 113.9999975 magnetization
augmentation part 10.5605433 magnetization
Broyden mixing:
rms(total) = 0.88826E-04 rms(broyden)= 0.88783E-04
rms(prec ) = 0.14372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0616
8.1318 6.3468 3.7618 2.5926 2.3566 2.0356 1.4171 1.4171 1.6222 0.3496
1.0615 1.0615 1.1063 1.1063 0.9702 0.9495 0.9495 0.9673 0.9673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13556.58921575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.64901309
PAW double counting = 9101.44967595 -9154.72783295
entropy T*S EENTRO = 0.02392538
eigenvalues EBANDS = -1420.32845891
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.72236595 eV
energy without entropy = -255.74629132 energy(sigma->0) = -255.73034107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1705711E-04 (-0.1658426E-06)
number of electron 113.9999975 magnetization
augmentation part 10.5605530 magnetization
Broyden mixing:
rms(total) = 0.85549E-04 rms(broyden)= 0.85520E-04
rms(prec ) = 0.11684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0817
8.2792 6.6252 4.2353 2.7921 2.3197 2.3197 1.8539 1.3117 1.3117 0.3496
1.0592 1.0592 1.2001 0.9905 0.9905 1.0772 1.0129 1.0129 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13556.59680312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.64886382
PAW double counting = 9101.45090707 -9154.72921666
entropy T*S EENTRO = 0.02392569
eigenvalues EBANDS = -1420.32058705
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.72238300 eV
energy without entropy = -255.74630870 energy(sigma->0) = -255.73035824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6306380E-05 (-0.5464993E-07)
number of electron 113.9999975 magnetization
augmentation part 10.5605530 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 9088.10060781
-Hartree energ DENC = -13556.60184988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.64884195
PAW double counting = 9101.43624316 -9154.71453287
entropy T*S EENTRO = 0.02392604
eigenvalues EBANDS = -1420.31554496
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -255.72238931 eV
energy without entropy = -255.74631535 energy(sigma->0) = -255.73036466
--------------------------------------------------------------------------------------------------------
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)
1-110.5895 2 -72.3665 3 -72.2284 4 -72.3446 5 -58.4423
6 -58.0656 7 -57.9513 8 -57.8768 9 -58.0131 10 -57.8931
11 -58.4783 12 -58.2105 13 -58.4728 14 -58.4635 15 -58.2918
16 -58.2538 17 -41.1396 18 -41.3151 19 -41.0684 20 -41.1310
21 -41.0649 22 -40.9454 23 -41.1588 24 -41.1137 25 -41.1513
26 -41.1450 27 -41.1999 28 -41.0765 29 -41.1462 30 -41.4202
31 -40.9566 32 -40.8677 33 -40.9410 34 -41.0659 35 -41.4087
36 -41.1698 37 -41.3374 38 -41.0646 39 -41.1738 40 -40.8663
41 -40.8500 42 -41.0795 43 -41.1977 44 -40.7975 45 -40.8840
46 -42.6333 47 -43.4529 48 -79.2191
E-fermi : -3.8820 XC(G=0): -1.4530 alpha+bet : -0.8165
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1555 2.00000
2 -25.0859 2.00000
3 -25.0286 2.00000
4 -25.0178 2.00000
5 -24.9331 2.00000
6 -23.8967 2.00000
7 -21.4007 2.00000
8 -21.1559 2.00000
9 -21.0677 2.00000
10 -20.3447 2.00000
11 -17.9579 2.00000
12 -17.0478 2.00000
13 -16.7438 2.00000
14 -16.5411 2.00000
15 -16.5081 2.00000
16 -15.5717 2.00000
17 -14.5825 2.00000
18 -14.2212 2.00000
19 -14.0915 2.00000
20 -13.4556 2.00000
21 -12.7521 2.00000
22 -12.0189 2.00000
23 -11.6508 2.00000
24 -11.1239 2.00000
25 -10.9287 2.00000
26 -10.6933 2.00000
27 -10.5879 2.00000
28 -10.2824 2.00000
29 -10.1873 2.00000
30 -10.1469 2.00000
31 -10.0408 2.00000
32 -9.9748 2.00000
33 -9.8548 2.00000
34 -9.7735 2.00000
35 -9.5893 2.00000
36 -9.4278 2.00000
37 -8.8048 2.00000
38 -8.7825 2.00000
39 -8.5686 2.00000
40 -8.4767 2.00000
41 -8.4274 2.00000
42 -8.3229 2.00000
43 -8.1474 2.00000
44 -8.0693 2.00000
45 -7.9676 2.00000
46 -7.7076 2.00000
47 -7.6749 2.00000
48 -7.5553 2.00000
49 -7.2673 2.00000
50 -7.1831 2.00000
51 -7.1244 2.00000
52 -6.7960 2.00000
53 -5.9007 2.00000
54 -5.7157 2.00000
55 -4.7164 2.00000
56 -4.0730 2.03961
57 -4.0347 1.96039
58 -1.5184 -0.00000
59 -0.3672 -0.00000
60 -0.0980 -0.00000
61 0.1085 -0.00000
62 0.2740 -0.00000
63 0.3296 -0.00000
64 0.3499 -0.00000
65 0.4594 -0.00000
66 0.6363 -0.00000
67 0.8285 -0.00000
68 0.8433 -0.00000
69 0.9300 -0.00000
70 1.0206 -0.00000
71 1.0958 -0.00000
72 1.1482 -0.00000
73 1.1716 -0.00000
74 1.2039 -0.00000
75 1.2335 -0.00000
76 1.3137 -0.00000
77 1.3887 -0.00000
78 1.4334 -0.00000
79 1.4616 0.00000
80 1.5034 0.00000
81 1.5671 0.00000
82 1.7944 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
-24.731 -0.022 0.004 -0.030 -0.002 7.402 0.010 -0.002
-0.022 -24.747 -0.022 -0.015 0.029 0.010 7.411 0.010
0.004 -0.022 -24.741 -0.004 -0.010 -0.002 0.010 7.407
-0.030 -0.015 -0.004 -24.724 -0.007 0.015 0.007 0.002
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7.402 0.010 -0.002 0.015 0.001 2.485 -0.003 0.001
0.010 7.411 0.010 0.007 -0.014 -0.003 2.483 -0.004
-0.002 0.010 7.407 0.002 0.005 0.001 -0.004 2.483
0.015 0.007 0.002 7.399 0.004 -0.006 -0.001 -0.001
0.001 -0.014 0.005 0.004 7.396 -0.000 0.006 -0.000
0.000 -0.001 -0.000 -0.001 -0.001 0.004 0.005 0.002
0.001 0.006 0.001 0.003 0.000 -0.006 -0.009 -0.003
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0.000 -0.008 -0.000 -0.007 0.000 -0.000 0.003 -0.003
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0.000 -0.013 0.000 -0.011 0.001 -0.000 0.004 -0.005
-0.013 0.000 0.008 -0.001 -0.014 0.002 -0.000 -0.005
total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.000 2.000 -0.000 0.000 -0.003 0.003 0.009 0.002 -0.004 -0.001 0.001 0.135 -0.009 -0.001
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0.009 -0.005 -0.002 0.000 -0.001 0.048 -0.029 -0.012 -0.001 -0.012 0.003 -0.007 0.290 0.021 -0.075 -0.078
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-0.002 -0.001 0.011 0.003 0.001 -0.012 -0.013 0.067 0.020 -0.004 -0.004 0.000 -0.092 0.241 0.180 0.023
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0.002 -0.002 0.001 -0.004 -0.005 0.003 -0.022 -0.004 -0.013 -0.015 1.723 0.071 0.103 -0.004 0.149 -0.004
-0.002 -0.003 -0.001 -0.001 0.001 -0.007 0.002 0.000 0.006 0.003 0.071 0.010 -0.040 -0.006 0.017 0.011
0.139 -0.085 -0.078 0.001 -0.097 0.290 -0.276 -0.092 0.004 -0.078 0.103 -0.040 3.160 -0.174 -0.240 -0.897
0.002 0.002 0.093 0.135 0.036 0.021 -0.204 0.241 0.282 0.090 -0.004 -0.006 -0.174 3.135 0.057 0.030
0.040 0.001 0.035 -0.009 -0.060 -0.075 0.004 0.180 -0.038 -0.281 0.149 0.017 -0.240 0.057 3.193 0.120
-0.086 0.052 0.047 -0.001 0.059 -0.078 0.077 0.023 -0.002 0.012 -0.004 0.011 -0.897 0.030 0.120 0.280
-0.002 -0.001 -0.057 -0.085 -0.023 -0.005 0.060 -0.068 -0.088 -0.031 0.007 0.001 0.031 -0.925 -0.056 -0.007
-0.024 -0.001 -0.021 0.006 0.038 0.023 -0.003 -0.054 0.015 0.086 -0.073 -0.007 0.118 -0.056 -0.963 -0.049
------------------------ 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 2839.98521 4450.52129 1797.58567 555.26700 287.09922 109.84953
Hartree 4386.38492 5817.92186 3352.30214 523.87681 211.14788 65.16135
E(xc) -441.05036 -440.44838 -440.89493 0.08464 0.17147 0.04528
Local -8461.09523-11464.61815 -6356.24881 -1075.04727 -497.55141 -173.04396
n-local -132.71970 -131.68420 -133.84500 -1.94978 0.97475 1.19128
augment 192.85992 189.73303 190.56908 -0.59267 0.33855 0.06009
Kinetic 1586.75198 1556.92425 1568.69009 -0.33758 -3.08032 -2.64938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.3403097 -5.1073565 -5.2988116 1.3011401 -0.8998512 0.6141895
in kB -5.8581821 -2.4245602 -2.5154476 0.6176762 -0.4271767 0.2915676
external PRESSURE = -3.5993966 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
-----------------------------------------------------------------------------------------------
0.156E+03 -.962E+01 -.615E+02 -.153E+03 0.155E+02 0.621E+02 -.293E+01 -.593E+01 -.666E+00 -.276E-03 0.477E-03 0.829E-04
0.228E+03 -.123E+02 0.823E+02 -.219E+03 0.152E+02 -.100E+03 -.935E+01 -.297E+01 0.178E+02 -.282E-03 0.166E-03 0.725E-04
-.983E+02 0.170E+03 0.113E+03 0.904E+02 -.171E+03 -.103E+03 0.762E+01 0.724E-01 -.100E+02 0.569E-04 0.365E-04 -.511E-04
-.150E+03 0.641E+02 -.212E+03 0.167E+03 -.615E+02 0.198E+03 -.166E+02 -.254E+01 0.146E+02 -.584E-04 -.171E-04 0.294E-03
-.204E+01 -.125E+03 0.942E+02 0.240E+01 0.125E+03 -.938E+02 -.394E+00 0.679E+00 -.436E+00 -.177E-03 -.313E-04 -.333E-03
0.777E+02 -.250E+03 -.655E+02 -.775E+02 0.250E+03 0.653E+02 -.301E+00 0.199E-01 0.168E+00 -.245E-03 -.369E-04 -.109E-03
-.112E+03 -.225E+03 -.132E+03 0.113E+03 0.225E+03 0.132E+03 -.352E+00 0.148E+00 -.122E+00 -.182E-03 0.113E-03 0.648E-04
-.268E+03 -.685E+02 -.478E+02 0.269E+03 0.685E+02 0.479E+02 -.467E+00 0.676E-01 -.117E+00 -.272E-04 -.200E-03 -.217E-03
-.204E+03 -.659E+02 0.180E+03 0.205E+03 0.654E+02 -.180E+03 -.222E+00 0.484E+00 -.123E+00 -.134E-03 -.787E-04 -.267E-03
0.981E+02 -.144E+03 0.245E+03 -.982E+02 0.144E+03 -.245E+03 0.104E+00 -.311E+00 0.537E-03 -.306E-06 -.274E-04 -.104E-04
0.227E+03 -.161E+03 -.784E+02 -.229E+03 0.163E+03 0.795E+02 0.148E+01 -.170E+01 -.122E+01 0.556E-04 -.747E-04 -.482E-04
0.239E+03 0.152E+03 0.559E+01 -.241E+03 -.155E+03 -.566E+01 0.140E+01 0.299E+01 0.648E-01 0.176E-04 0.129E-03 -.590E-05
-.283E+02 -.963E+02 -.284E+03 0.280E+02 0.978E+02 0.287E+03 0.244E+00 -.150E+01 -.225E+01 -.215E-04 -.700E-04 -.265E-04
-.192E+02 0.224E+03 -.206E+03 0.187E+02 -.226E+03 0.207E+03 0.451E+00 0.243E+01 -.117E+01 0.510E-05 0.944E-04 0.414E-04
-.263E+03 0.156E+03 0.375E+02 0.266E+03 -.157E+03 -.370E+02 -.300E+01 0.123E+01 -.442E+00 0.101E-03 0.102E-04 0.530E-05
0.749E+01 0.104E+03 0.297E+03 -.790E+01 -.105E+03 -.301E+03 0.353E+00 0.992E+00 0.316E+01 -.354E-04 0.753E-04 -.117E-03
0.311E+02 -.982E+02 0.238E+02 -.329E+02 0.103E+03 -.264E+02 0.175E+01 -.439E+01 0.264E+01 -.261E-04 -.288E-04 -.867E-05
0.548E+02 -.471E+02 -.634E+02 -.585E+02 0.463E+02 0.673E+02 0.374E+01 0.868E+00 -.390E+01 -.335E-04 -.967E-05 0.600E-05
-.391E+02 -.937E+02 -.385E+00 0.409E+02 0.988E+02 -.983E+00 -.174E+01 -.503E+01 0.138E+01 0.193E-05 0.766E-04 0.202E-05
-.230E+02 -.396E+02 -.870E+02 0.231E+02 0.395E+02 0.925E+02 -.126E+00 0.124E+00 -.548E+01 -.188E-04 0.152E-04 0.113E-03
-.980E+02 -.331E+02 0.349E+01 0.103E+03 0.348E+02 -.418E+01 -.516E+01 -.170E+01 0.671E+00 0.557E-04 0.152E-05 -.287E-04
-.642E+02 0.309E+02 -.496E+02 0.644E+02 -.353E+02 0.528E+02 -.257E+00 0.446E+01 -.319E+01 -.127E-04 -.794E-04 0.298E-04
-.677E+02 0.302E+02 0.612E+02 0.695E+02 -.349E+02 -.635E+02 -.183E+01 0.462E+01 0.238E+01 -.301E-04 0.404E-04 -.900E-05
-.467E+02 -.641E+02 0.763E+02 0.475E+02 0.678E+02 -.797E+02 -.907E+00 -.380E+01 0.352E+01 -.301E-04 -.543E-04 -.810E-05
0.344E+01 -.789E+02 0.693E+02 -.235E+01 0.836E+02 -.717E+02 -.112E+01 -.467E+01 0.235E+01 -.302E-04 -.108E-03 0.359E-04
0.808E+02 -.376E+02 0.364E+02 -.863E+02 0.376E+02 -.353E+02 0.541E+01 0.111E+00 -.123E+01 0.783E-04 -.107E-04 -.262E-04
0.561E+01 0.126E+02 0.962E+02 -.482E+01 -.165E+02 -.999E+02 -.785E+00 0.391E+01 0.374E+01 -.212E-04 0.785E-04 0.657E-04
0.550E+02 -.139E+02 -.800E+02 -.561E+02 0.130E+02 0.854E+02 0.120E+01 0.892E+00 -.518E+01 0.300E-04 0.136E-04 -.644E-04
0.911E+02 -.335E+02 0.194E+02 -.957E+02 0.342E+02 -.218E+02 0.480E+01 -.764E+00 0.223E+01 0.894E-04 -.196E-04 0.150E-04
0.260E+02 -.840E+02 -.104E+02 -.233E+02 0.888E+02 0.998E+01 -.253E+01 -.488E+01 0.320E+00 -.282E-04 -.709E-04 0.229E-05
0.926E+02 0.108E+02 0.313E+02 -.971E+02 -.979E+01 -.336E+02 0.475E+01 -.890E+00 0.218E+01 0.525E-04 0.985E-05 0.288E-05
0.578E+02 0.407E+02 -.664E+02 -.589E+02 -.422E+02 0.716E+02 0.119E+01 0.134E+01 -.503E+01 0.180E-04 0.197E-04 -.330E-04
0.351E+02 0.699E+02 0.331E+02 -.329E+02 -.744E+02 -.357E+02 -.206E+01 0.458E+01 0.261E+01 -.219E-04 0.520E-04 0.170E-04
0.569E+02 -.152E+02 -.801E+02 -.617E+02 0.153E+02 0.825E+02 0.476E+01 -.723E-01 -.235E+01 0.203E-04 0.523E-05 -.130E-04
-.187E+02 -.689E+02 -.464E+02 0.198E+02 0.740E+02 0.446E+02 -.115E+01 -.514E+01 0.175E+01 -.198E-04 -.347E-04 0.229E-04
-.513E+02 0.331E+00 -.885E+02 0.548E+02 -.141E+01 0.922E+02 -.358E+01 0.102E+01 -.387E+01 -.278E-04 0.440E-05 -.234E-04
-.185E+02 0.859E+02 -.562E+01 0.192E+02 -.896E+02 0.164E+01 -.734E+00 0.378E+01 0.398E+01 -.375E-05 0.238E-04 0.413E-04
0.591E+02 0.439E+02 -.667E+02 -.639E+02 -.445E+02 0.688E+02 0.482E+01 0.607E+00 -.211E+01 0.211E-04 0.889E-05 -.722E-05
-.486E+02 0.480E+02 -.775E+02 0.521E+02 -.491E+02 0.813E+02 -.347E+01 0.127E+01 -.387E+01 -.126E-04 0.659E-05 -.144E-04
-.870E+02 -.370E+01 0.484E+02 0.903E+02 0.647E+01 -.513E+02 -.338E+01 -.275E+01 0.296E+01 0.685E-05 0.215E-05 -.791E-05
-.503E+02 0.862E+02 0.251E+02 0.507E+02 -.910E+02 -.265E+02 -.747E+00 0.503E+01 0.144E+01 0.155E-04 0.183E-04 0.384E-05
-.737E+02 0.318E+02 -.506E+02 0.753E+02 -.313E+02 0.559E+02 -.177E+01 -.332E+00 -.531E+01 0.157E-05 0.209E-05 0.838E-05
0.668E+02 0.113E+02 0.688E+02 -.723E+02 -.102E+02 -.696E+02 0.546E+01 -.992E+00 0.605E+00 -.218E-04 0.275E-04 -.660E-05
-.102E+02 0.786E+02 0.678E+02 0.108E+02 -.836E+02 -.693E+02 -.572E+00 0.514E+01 0.158E+01 0.976E-06 0.274E-04 -.101E-04
-.356E+02 -.155E+02 0.928E+02 0.383E+02 0.186E+02 -.963E+02 -.274E+01 -.311E+01 0.336E+01 0.295E-06 0.191E-04 -.154E-04
0.226E+01 -.539E+01 0.214E+01 0.690E+00 0.118E+02 -.231E+01 -.242E+01 -.688E+01 -.247E+00 -.252E-04 0.339E-04 0.219E-04
0.138E+02 0.736E+02 -.871E+02 -.138E+02 -.762E+02 0.952E+02 -.135E+00 0.222E+01 -.793E+01 -.125E-04 0.925E-05 0.547E-04
0.123E+03 0.353E+03 0.869E+02 -.134E+03 -.376E+03 -.126E+03 0.107E+02 0.231E+02 0.396E+02 -.112E-03 0.131E-03 0.141E-03
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0.106E+02 -.118E+02 -.490E+02 -.114E-12 -.171E-12 -.369E-12 -.106E+02 0.118E+02 0.490E+02 -.130E-02 0.777E-03 -.316E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.03283 7.42682 7.22008 0.453142 -0.065709 -0.094147
5.84856 7.45003 6.96982 0.271717 0.000354 -0.065457
9.00123 5.94561 6.06260 -0.290771 -0.352962 0.116839
8.96167 6.89354 9.05510 -0.157261 0.016809 0.035412
8.77619 9.35899 6.35056 -0.036529 0.040547 0.031771
8.66212 10.52412 7.36775 -0.021917 0.046983 -0.003307
10.08353 10.76501 7.95211 -0.029191 0.011788 -0.009674
10.99186 9.68589 7.32383 -0.055280 -0.016104 0.006541
10.28413 9.34089 6.01153 -0.070788 -0.042794 0.035866
7.89570 9.54124 5.11473 -0.000663 0.030186 0.014551
5.14293 8.56362 7.61782 0.077546 -0.064087 -0.052041
5.00071 6.25682 7.06880 0.073713 0.026822 -0.008390
8.85051 7.86693 10.13898 -0.053925 0.008136 -0.016608
8.71178 5.54573 9.56194 -0.058364 0.015523 -0.033455
10.38621 5.49094 6.25560 -0.102016 0.132124 0.014005
8.58867 5.75120 4.67771 -0.055910 0.091538 -0.023455
8.31137 11.41972 6.82529 0.014507 0.055570 0.031985
7.91357 10.33411 8.15102 0.009843 0.085023 0.032328
10.43102 11.76948 7.66688 0.024525 -0.011449 0.010660
10.10096 10.73018 9.05157 -0.004706 0.015786 -0.009560
12.02765 10.03417 7.18303 -0.070367 -0.027487 -0.015480
11.03195 8.78973 7.96573 0.001634 0.015599 0.013139
10.64353 8.41339 5.54058 -0.078138 -0.044134 0.047591
10.46521 10.15362 5.27321 -0.074659 -0.079645 0.063733
8.13371 10.50915 4.63569 -0.037252 -0.000106 -0.031563
6.82677 9.52730 5.37000 -0.036972 0.075478 -0.089657
8.06248 8.74603 4.37100 0.005687 0.036954 -0.009801
4.90855 8.37733 8.68178 0.096704 -0.023980 0.244055
4.14977 8.71277 7.14413 0.148235 -0.068365 -0.179964
5.67339 9.52637 7.54992 0.150979 -0.108335 -0.058852
4.00901 6.46249 6.60950 0.193942 0.114471 -0.110667
4.76357 5.98377 8.11528 0.088627 -0.134540 0.149985
5.42072 5.37609 6.55802 0.104845 0.126333 0.082906
7.85204 7.87947 10.62574 -0.001011 0.023312 0.056149
9.06795 8.88127 9.77485 -0.026687 0.012579 -0.000297
9.59034 7.64507 10.93580 -0.030504 -0.055888 -0.105958
8.84492 4.79895 8.76347 -0.018237 0.029221 0.001265
7.69772 5.42120 10.00004 0.003462 -0.059632 0.011405
9.43390 5.29474 10.36770 -0.013431 0.112416 -0.109198
11.09369 6.07861 5.62927 -0.018260 0.019467 0.077468
10.52901 4.42865 5.94421 -0.342421 0.206561 0.061032
10.72338 5.56155 7.30038 -0.170401 0.159612 -0.004844
7.51567 5.96563 4.57549 -0.048302 0.120104 -0.156034
8.72326 4.69654 4.35499 0.068223 0.147738 0.124131
9.15742 6.40036 3.98098 -0.038450 -0.024977 -0.121178
7.61496 4.70429 6.52969 0.528951 -0.499688 -0.413667
7.31125 3.51942 7.40894 -0.136831 -0.395931 0.117636
7.28953 3.76052 6.46887 -0.237040 0.298779 0.342799
-----------------------------------------------------------------------------------
total drift: -0.001570 0.007955 -0.000626
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -255.7223893104 eV
energy without entropy= -255.7463153519 energy(sigma->0) = -255.73036466
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