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 00:22:35
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 0.578 0.462 0.480- 3 2.04 48 2.06 4 2.07 5 2.29
2 0.316 0.519 0.453- 46 1.01 12 1.45 11 1.45
3 0.645 0.360 0.420- 15 1.44 16 1.45 1 2.04
4 0.618 0.451 0.611- 14 1.46 13 1.46 1 2.07
5 0.596 0.598 0.413- 10 1.53 9 1.55 6 1.55 1 2.29
6 0.586 0.680 0.475- 18 1.10 17 1.11 5 1.55 7 1.56
7 0.680 0.704 0.511- 20 1.10 19 1.10 8 1.55 6 1.56
8 0.745 0.637 0.467- 21 1.10 22 1.10 9 1.53 7 1.55
9 0.695 0.605 0.384- 23 1.10 24 1.11 8 1.53 5 1.55
10 0.531 0.599 0.335- 27 1.10 26 1.10 25 1.11 5 1.53
11 0.310 0.593 0.515- 29 1.06 28 1.09 30 1.10 2 1.45
12 0.243 0.457 0.461- 31 1.09 32 1.11 33 1.11 2 1.45
13 0.600 0.522 0.676- 35 1.10 36 1.11 34 1.11 4 1.46
14 0.602 0.364 0.650- 37 1.10 39 1.11 38 1.11 4 1.46
15 0.739 0.346 0.436- 42 1.10 41 1.11 40 1.11 3 1.44
16 0.617 0.341 0.329- 43 1.10 44 1.10 45 1.11 3 1.45
17 0.560 0.736 0.435- 6 1.11
18 0.537 0.670 0.529- 6 1.10
19 0.697 0.773 0.492- 7 1.10
20 0.684 0.702 0.584- 7 1.10
21 0.810 0.667 0.452- 8 1.10
22 0.757 0.580 0.512- 8 1.10
23 0.723 0.544 0.355- 9 1.10
24 0.699 0.657 0.332- 9 1.11
25 0.539 0.661 0.297- 10 1.11
26 0.461 0.594 0.357- 10 1.10
27 0.544 0.543 0.289- 10 1.10
28 0.304 0.573 0.585- 11 1.09
29 0.249 0.625 0.498- 11 1.06
30 0.363 0.643 0.509- 11 1.10
31 0.182 0.493 0.445- 12 1.09
32 0.236 0.432 0.530- 12 1.11
33 0.251 0.400 0.415- 12 1.11
34 0.531 0.522 0.702- 13 1.11
35 0.614 0.588 0.647- 13 1.10
36 0.645 0.514 0.735- 13 1.11
37 0.616 0.311 0.600- 14 1.10
38 0.533 0.355 0.675- 14 1.11
39 0.648 0.353 0.707- 14 1.11
40 0.782 0.385 0.390- 15 1.11
41 0.754 0.274 0.426- 15 1.11
42 0.755 0.363 0.505- 15 1.10
43 0.545 0.353 0.322- 16 1.10
44 0.628 0.270 0.314- 16 1.10
45 0.653 0.381 0.278- 16 1.11
46 0.374 0.485 0.463- 2 1.01
47 0.466 0.338 0.487- 48 0.98
48 0.459 0.396 0.458- 47 0.98 1 2.06
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)
0.577552800 0.462031730 0.479596980
0.316327550 0.519063820 0.452949360
0.644895040 0.360034910 0.419814360
0.617849650 0.451479300 0.611496430
0.596409120 0.598106330 0.413043880
0.585877790 0.680039020 0.475383110
0.680205600 0.704373250 0.511147240
0.745075710 0.637335310 0.467287170
0.695064360 0.605303340 0.384194240
0.531197890 0.598638050 0.334798160
0.310040520 0.592899240 0.515236960
0.242640850 0.456865190 0.461289290
0.600438450 0.522039750 0.676138870
0.602279910 0.363567400 0.649914580
0.738792720 0.345642120 0.435634650
0.616770270 0.340844500 0.329139690
0.559773010 0.735892750 0.434676510
0.536732630 0.669977710 0.528768160
0.697460020 0.773194780 0.492155420
0.684070590 0.701804520 0.584347700
0.810448260 0.667090890 0.452046250
0.757481330 0.580448490 0.512255080
0.722795630 0.544218810 0.354589720
0.699026650 0.657386820 0.331633630
0.539378040 0.661324870 0.296545110
0.461234460 0.594282710 0.356599300
0.543923800 0.542989580 0.288666080
0.303723160 0.573257410 0.585105150
0.249179560 0.624785050 0.497638380
0.363389100 0.642621660 0.509320420
0.182254260 0.493395870 0.445124640
0.236191000 0.431902280 0.530377400
0.251380750 0.399686980 0.414885800
0.531007670 0.521822740 0.701902120
0.613955660 0.588116240 0.647439430
0.645057480 0.513964550 0.734528710
0.615758240 0.311459050 0.599939610
0.533113260 0.354871860 0.674830250
0.647774360 0.352681540 0.706974510
0.782322400 0.384985780 0.390208660
0.753843230 0.274036180 0.425571670
0.754976500 0.363245540 0.505167600
0.544816220 0.353474300 0.321806400
0.628160880 0.269633870 0.314410080
0.653116510 0.380716590 0.278382440
0.373515330 0.484750420 0.462581770
0.466286700 0.338209770 0.486619990
0.458893450 0.396129740 0.457969790
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)
0.57755280 0.46203173 0.47959698
0.31632755 0.51906382 0.45294936
0.64489504 0.36003491 0.41981436
0.61784965 0.45147930 0.61149643
0.59640912 0.59810633 0.41304388
0.58587779 0.68003902 0.47538311
0.68020560 0.70437325 0.51114724
0.74507571 0.63733531 0.46728717
0.69506436 0.60530334 0.38419424
0.53119789 0.59863805 0.33479816
0.31004052 0.59289924 0.51523696
0.24264085 0.45686519 0.46128929
0.60043845 0.52203975 0.67613887
0.60227991 0.36356740 0.64991458
0.73879272 0.34564212 0.43563465
0.61677027 0.34084450 0.32913969
0.55977301 0.73589275 0.43467651
0.53673263 0.66997771 0.52876816
0.69746002 0.77319478 0.49215542
0.68407059 0.70180452 0.58434770
0.81044826 0.66709089 0.45204625
0.75748133 0.58044849 0.51225508
0.72279563 0.54421881 0.35458972
0.69902665 0.65738682 0.33163363
0.53937804 0.66132487 0.29654511
0.46123446 0.59428271 0.35659930
0.54392380 0.54298958 0.28866608
0.30372316 0.57325741 0.58510515
0.24917956 0.62478505 0.49763838
0.36338910 0.64262166 0.50932042
0.18225426 0.49339587 0.44512464
0.23619100 0.43190228 0.53037740
0.25138075 0.39968698 0.41488580
0.53100767 0.52182274 0.70190212
0.61395566 0.58811624 0.64743943
0.64505748 0.51396455 0.73452871
0.61575824 0.31145905 0.59993961
0.53311326 0.35487186 0.67483025
0.64777436 0.35268154 0.70697451
0.78232240 0.38498578 0.39020866
0.75384323 0.27403618 0.42557167
0.75497650 0.36324554 0.50516760
0.54481622 0.35347430 0.32180640
0.62816088 0.26963387 0.31441008
0.65311651 0.38071659 0.27838244
0.37351533 0.48475042 0.46258177
0.46628670 0.33820977 0.48661999
0.45889345 0.39612974 0.45796979
position of ions in cartesian coordinates (Angst):
8.66329200 6.93047595 7.19395470
4.74491325 7.78595730 6.79424040
9.67342560 5.40052365 6.29721540
9.26774475 6.77218950 9.17244645
8.94613680 8.97159495 6.19565820
8.78816685 10.20058530 7.13074665
10.20308400 10.56559875 7.66720860
11.17613565 9.56002965 7.00930755
10.42596540 9.07955010 5.76291360
7.96796835 8.97957075 5.02197240
4.65060780 8.89348860 7.72855440
3.63961275 6.85297785 6.91933935
9.00657675 7.83059625 10.14208305
9.03419865 5.45351100 9.74871870
11.08189080 5.18463180 6.53451975
9.25155405 5.11266750 4.93709535
8.39659515 11.03839125 6.52014765
8.05098945 10.04966565 7.93152240
10.46190030 11.59792170 7.38233130
10.26105885 10.52706780 8.76521550
12.15672390 10.00636335 6.78069375
11.36221995 8.70672735 7.68382620
10.84193445 8.16328215 5.31884580
10.48539975 9.86080230 4.97450445
8.09067060 9.91987305 4.44817665
6.91851690 8.91424065 5.34898950
8.15885700 8.14484370 4.32999120
4.55584740 8.59886115 8.77657725
3.73769340 9.37177575 7.46457570
5.45083650 9.63932490 7.63980630
2.73381390 7.40093805 6.67686960
3.54286500 6.47853420 7.95566100
3.77071125 5.99530470 6.22328700
7.96511505 7.82734110 10.52853180
9.20933490 8.82174360 9.71159145
9.67586220 7.70946825 11.01793065
9.23637360 4.67188575 8.99909415
7.99669890 5.32307790 10.12245375
9.71661540 5.29022310 10.60461765
11.73483600 5.77478670 5.85312990
11.30764845 4.11054270 6.38357505
11.32464750 5.44868310 7.57751400
8.17224330 5.30211450 4.82709600
9.42241320 4.04450805 4.71615120
9.79674765 5.71074885 4.17573660
5.60272995 7.27125630 6.93872655
6.99430050 5.07314655 7.29929985
6.88340175 5.94194610 6.86954685
--------------------------------------------------------------------------------------------------------
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 610536. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6141. 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 2772
Maximum index for augmentation-charges 6570 (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 : 212
total energy-change (2. order) : 0.7581232E+03 (-0.3244219E+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 = 8675.73894089
-Hartree energ DENC = -12646.25355397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03971198
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.10006612
eigenvalues EBANDS = -884.49118076
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 758.12315726 eV
energy without entropy = 758.02309114 energy(sigma->0) = 758.08980189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7658159E+03 (-0.7256421E+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 = 8675.73894089
-Hartree energ DENC = -12646.25355397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03971198
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01159967
eigenvalues EBANDS = -1650.21864830
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.69277673 eV
energy without entropy = -7.70437640 energy(sigma->0) = -7.69664328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2567501E+03 (-0.2550074E+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 = 8675.73894089
-Hartree energ DENC = -12646.25355397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03971198
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01761897
eigenvalues EBANDS = -1906.97475791
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -264.44286703 eV
energy without entropy = -264.46048600 energy(sigma->0) = -264.44874002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2046349E+02 (-0.2037117E+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 = 8675.73894089
-Hartree energ DENC = -12646.25355397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03971198
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.02136537
eigenvalues EBANDS = -1927.44199427
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.90635699 eV
energy without entropy = -284.92772236 energy(sigma->0) = -284.91347878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.7940341E+00 (-0.7938583E+00)
number of electron 114.0000042 magnetization
augmentation part 11.3732633 magnetization
Broyden mixing:
rms(total) = 0.27727E+01 rms(broyden)= 0.27706E+01
rms(prec ) = 0.32744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -12646.25355397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03971198
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.01835932
eigenvalues EBANDS = -1928.23302228
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.70039106 eV
energy without entropy = -285.71875038 energy(sigma->0) = -285.70651083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) : 0.2447349E+02 (-0.4974587E+01)
number of electron 114.0000031 magnetization
augmentation part 10.7736245 magnetization
Broyden mixing:
rms(total) = 0.13810E+01 rms(broyden)= 0.13806E+01
rms(prec ) = 0.15549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
1.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -12863.81511528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 386.79941311
PAW double counting = 5718.23664574 -5767.55993300
entropy T*S EENTRO = 0.01571018
eigenvalues EBANDS = -1698.34248610
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -261.22690501 eV
energy without entropy = -261.24261519 energy(sigma->0) = -261.23214174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3754456E+01 (-0.1208378E+01)
number of electron 114.0000030 magnetization
augmentation part 10.6090580 magnetization
Broyden mixing:
rms(total) = 0.72289E+00 rms(broyden)= 0.72268E+00
rms(prec ) = 0.79069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
1.2923 2.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -12988.41639563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 393.81236640
PAW double counting = 7657.36629883 -7709.18001596
entropy T*S EENTRO = 0.02410822
eigenvalues EBANDS = -1574.51767111
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.47244892 eV
energy without entropy = -257.49655713 energy(sigma->0) = -257.48048499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9357475E+00 (-0.1647265E+00)
number of electron 114.0000031 magnetization
augmentation part 10.6151393 magnetization
Broyden mixing:
rms(total) = 0.16648E+00 rms(broyden)= 0.16638E+00
rms(prec ) = 0.22347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
2.2967 1.1892 1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13049.97364215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.39734240
PAW double counting = 9110.54498865 -9164.72911265
entropy T*S EENTRO = 0.02508599
eigenvalues EBANDS = -1513.24022396
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.53670141 eV
energy without entropy = -256.56178739 energy(sigma->0) = -256.54506340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1315789E+00 (-0.3443736E-01)
number of electron 114.0000031 magnetization
augmentation part 10.5869544 magnetization
Broyden mixing:
rms(total) = 0.10082E+00 rms(broyden)= 0.10059E+00
rms(prec ) = 0.15181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.2797 1.3270 1.0580 0.7015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13080.99052815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.65388498
PAW double counting = 9402.85502158 -9457.09812829
entropy T*S EENTRO = 0.02514639
eigenvalues EBANDS = -1483.28937931
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.40512246 eV
energy without entropy = -256.43026885 energy(sigma->0) = -256.41350459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2575583E-01 (-0.5899571E-02)
number of electron 114.0000031 magnetization
augmentation part 10.5859994 magnetization
Broyden mixing:
rms(total) = 0.62009E-01 rms(broyden)= 0.61750E-01
rms(prec ) = 0.10769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
2.1237 1.8763 1.0394 1.0394 0.4675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13087.74795235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.76498531
PAW double counting = 9402.57133631 -9456.80454511
entropy T*S EENTRO = 0.02353973
eigenvalues EBANDS = -1476.62559085
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.37936662 eV
energy without entropy = -256.40290635 energy(sigma->0) = -256.38721320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2571151E-01 (-0.2102541E-02)
number of electron 114.0000031 magnetization
augmentation part 10.5891032 magnetization
Broyden mixing:
rms(total) = 0.47781E-01 rms(broyden)= 0.47753E-01
rms(prec ) = 0.86301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
2.3302 2.3302 1.1654 1.0185 1.0185 0.5714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13099.67634614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.91050220
PAW double counting = 9383.30581280 -9437.47222428
entropy T*S EENTRO = 0.02570005
eigenvalues EBANDS = -1464.88596007
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.35365511 eV
energy without entropy = -256.37935516 energy(sigma->0) = -256.36222179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.7050604E-02 (-0.5238367E-02)
number of electron 114.0000031 magnetization
augmentation part 10.5862774 magnetization
Broyden mixing:
rms(total) = 0.74146E-01 rms(broyden)= 0.73863E-01
rms(prec ) = 0.10182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
2.4751 2.4751 1.2182 1.1437 1.1437 0.6332 0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13121.73296299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.24233991
PAW double counting = 9345.76893764 -9399.79891854
entropy T*S EENTRO = 0.02417805
eigenvalues EBANDS = -1443.28903891
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.34660451 eV
energy without entropy = -256.37078256 energy(sigma->0) = -256.35466386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1240643E-01 (-0.2017018E-02)
number of electron 114.0000031 magnetization
augmentation part 10.5883597 magnetization
Broyden mixing:
rms(total) = 0.20821E-01 rms(broyden)= 0.20373E-01
rms(prec ) = 0.35657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
2.7193 2.7193 1.1047 1.1047 1.1790 1.1790 0.6510 0.6510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13128.98213972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.33727603
PAW double counting = 9338.74319722 -9392.73024373
entropy T*S EENTRO = 0.02461894
eigenvalues EBANDS = -1436.16576714
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.33419808 eV
energy without entropy = -256.35881702 energy(sigma->0) = -256.34240439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.5871457E-02 (-0.6923956E-03)
number of electron 114.0000031 magnetization
augmentation part 10.5867256 magnetization
Broyden mixing:
rms(total) = 0.29556E-01 rms(broyden)= 0.29481E-01
rms(prec ) = 0.41961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
3.3514 2.6117 1.5033 1.5033 1.0982 1.0982 0.9133 0.5946 0.5946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13136.99847735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.41017618
PAW double counting = 9322.85853213 -9376.77983755
entropy T*S EENTRO = 0.02401936
eigenvalues EBANDS = -1428.29334264
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.34006953 eV
energy without entropy = -256.36408889 energy(sigma->0) = -256.34807599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.6251909E-02 (-0.3820671E-03)
number of electron 114.0000031 magnetization
augmentation part 10.5863285 magnetization
Broyden mixing:
rms(total) = 0.16364E-01 rms(broyden)= 0.16175E-01
rms(prec ) = 0.23420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
4.7449 2.5167 2.1127 1.3773 1.0610 1.0610 1.0512 0.9025 0.5857 0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13141.80384377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.44470809
PAW double counting = 9320.94379224 -9374.83286212
entropy T*S EENTRO = 0.02461049
eigenvalues EBANDS = -1423.56158671
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.34632144 eV
energy without entropy = -256.37093193 energy(sigma->0) = -256.35452494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.7868147E-02 (-0.1350549E-03)
number of electron 114.0000031 magnetization
augmentation part 10.5860562 magnetization
Broyden mixing:
rms(total) = 0.14941E-01 rms(broyden)= 0.14862E-01
rms(prec ) = 0.20925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
5.8393 2.6991 2.3519 1.5599 1.1988 1.1988 1.0984 1.0984 0.7109 0.5928
0.5928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13144.46843963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.44396885
PAW double counting = 9321.22999647 -9375.11399611
entropy T*S EENTRO = 0.02389321
eigenvalues EBANDS = -1420.90847271
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.35418959 eV
energy without entropy = -256.37808280 energy(sigma->0) = -256.36215399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8317762E-02 (-0.1154946E-03)
number of electron 114.0000031 magnetization
augmentation part 10.5871288 magnetization
Broyden mixing:
rms(total) = 0.72255E-02 rms(broyden)= 0.71299E-02
rms(prec ) = 0.99632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7311
6.2524 2.8690 2.3164 1.9277 1.3189 1.0949 1.0949 1.0177 1.0177 0.6010
0.6010 0.6618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13145.29479904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.41988243
PAW double counting = 9324.46472200 -9378.35848357
entropy T*S EENTRO = 0.02426536
eigenvalues EBANDS = -1420.05695486
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.36250735 eV
energy without entropy = -256.38677271 energy(sigma->0) = -256.37059580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3806202E-02 (-0.4457591E-04)
number of electron 114.0000031 magnetization
augmentation part 10.5868116 magnetization
Broyden mixing:
rms(total) = 0.39022E-02 rms(broyden)= 0.39017E-02
rms(prec ) = 0.53824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8020
6.9178 3.2812 2.2257 2.2257 1.3239 1.3239 1.1399 1.1399 0.9908 0.9908
0.5972 0.5972 0.6721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13145.65082759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.41478638
PAW double counting = 9325.68670599 -9379.58663963
entropy T*S EENTRO = 0.02414890
eigenvalues EBANDS = -1419.69334794
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.36631355 eV
energy without entropy = -256.39046245 energy(sigma->0) = -256.37436318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2436383E-02 (-0.2841507E-04)
number of electron 114.0000031 magnetization
augmentation part 10.5863136 magnetization
Broyden mixing:
rms(total) = 0.26865E-02 rms(broyden)= 0.26848E-02
rms(prec ) = 0.36136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
7.1840 3.6149 2.2607 1.9945 1.9945 1.4011 1.0438 1.0438 1.0282 1.0282
0.9927 0.5991 0.5991 0.6612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13145.79973121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.41076459
PAW double counting = 9325.77585876 -9379.67955102
entropy T*S EENTRO = 0.02412190
eigenvalues EBANDS = -1419.53907329
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.36874993 eV
energy without entropy = -256.39287184 energy(sigma->0) = -256.37679057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9020511E-03 (-0.6017350E-05)
number of electron 114.0000031 magnetization
augmentation part 10.5864466 magnetization
Broyden mixing:
rms(total) = 0.12431E-02 rms(broyden)= 0.12210E-02
rms(prec ) = 0.18124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8724
7.5774 4.1502 2.4719 2.4719 1.5032 1.4197 1.4197 1.1306 1.1306 1.0076
1.0076 0.9395 0.5992 0.5992 0.6584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13145.85675038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.40899968
PAW double counting = 9325.99776487 -9379.90282851
entropy T*S EENTRO = 0.02404231
eigenvalues EBANDS = -1419.47974029
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.36965198 eV
energy without entropy = -256.39369429 energy(sigma->0) = -256.37766609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6242826E-03 (-0.5092031E-05)
number of electron 114.0000031 magnetization
augmentation part 10.5865891 magnetization
Broyden mixing:
rms(total) = 0.15470E-02 rms(broyden)= 0.15452E-02
rms(prec ) = 0.20663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8920
7.8230 4.6807 2.5309 2.5309 1.6966 1.6966 1.3401 1.1059 1.1059 1.0400
1.0400 0.9131 0.9131 0.5990 0.5990 0.6573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13145.83871435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.40704568
PAW double counting = 9325.72161080 -9379.62475320
entropy T*S EENTRO = 0.02403600
eigenvalues EBANDS = -1419.49836153
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.37027627 eV
energy without entropy = -256.39431227 energy(sigma->0) = -256.37828827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2027823E-03 (-0.7064204E-06)
number of electron 114.0000031 magnetization
augmentation part 10.5865231 magnetization
Broyden mixing:
rms(total) = 0.81107E-03 rms(broyden)= 0.81022E-03
rms(prec ) = 0.10984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
7.9745 5.1670 2.6584 2.6584 1.7870 1.7870 1.1565 1.1565 1.1547 1.1547
1.1021 1.0477 1.0477 0.9785 0.5991 0.5991 0.6585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13145.85973055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.40736251
PAW double counting = 9325.59105796 -9379.49321832
entropy T*S EENTRO = 0.02405200
eigenvalues EBANDS = -1419.47886298
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.37047905 eV
energy without entropy = -256.39453105 energy(sigma->0) = -256.37849638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1574029E-03 (-0.9916757E-06)
number of electron 114.0000031 magnetization
augmentation part 10.5865236 magnetization
Broyden mixing:
rms(total) = 0.44909E-03 rms(broyden)= 0.44043E-03
rms(prec ) = 0.62217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9780
8.0215 5.8036 2.9749 2.5434 2.2497 1.7779 1.7779 1.1507 1.1507 1.1247
1.1247 1.0626 1.0626 1.0150 0.9083 0.5991 0.5991 0.6582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13145.86293906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.40730686
PAW double counting = 9325.46741089 -9379.36954898
entropy T*S EENTRO = 0.02407811
eigenvalues EBANDS = -1419.47580460
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.37063645 eV
energy without entropy = -256.39471456 energy(sigma->0) = -256.37866249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6256471E-04 (-0.3135648E-06)
number of electron 114.0000031 magnetization
augmentation part 10.5865059 magnetization
Broyden mixing:
rms(total) = 0.32008E-03 rms(broyden)= 0.31829E-03
rms(prec ) = 0.43870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9881
8.1665 6.0948 3.5014 2.4980 2.3760 1.7414 1.7414 1.1590 1.1590 1.2775
1.1493 1.1493 1.0398 1.0398 0.5991 0.5991 0.6578 0.9121 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13145.88971221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.40769326
PAW double counting = 9325.49152086 -9379.39396448
entropy T*S EENTRO = 0.02406000
eigenvalues EBANDS = -1419.44915679
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.37069902 eV
energy without entropy = -256.39475902 energy(sigma->0) = -256.37871902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1744799E-04 (-0.1841034E-06)
number of electron 114.0000031 magnetization
augmentation part 10.5865049 magnetization
Broyden mixing:
rms(total) = 0.21720E-03 rms(broyden)= 0.21556E-03
rms(prec ) = 0.28904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0066
8.1644 6.3789 3.7282 2.3959 2.3722 2.3722 1.5008 1.5008 1.3353 1.3353
1.1637 1.1637 0.5991 0.5991 1.0250 1.0250 0.6578 0.9554 0.9554 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13145.89795575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.40773387
PAW double counting = 9325.46726553 -9379.36947353
entropy T*S EENTRO = 0.02407243
eigenvalues EBANDS = -1419.44121935
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.37071647 eV
energy without entropy = -256.39478889 energy(sigma->0) = -256.37874061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1152559E-04 (-0.1034925E-06)
number of electron 114.0000031 magnetization
augmentation part 10.5865007 magnetization
Broyden mixing:
rms(total) = 0.19359E-03 rms(broyden)= 0.19352E-03
rms(prec ) = 0.25360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0418
8.2631 6.7361 4.3575 2.7562 2.5545 2.3456 1.6967 1.6967 1.1416 1.1416
1.1583 1.1583 0.5991 0.5991 1.0974 1.0974 0.9729 0.9729 1.0515 0.6578
0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13145.90775718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.40769768
PAW double counting = 9325.50547684 -9379.40793172
entropy T*S EENTRO = 0.02407179
eigenvalues EBANDS = -1419.43114572
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.37072799 eV
energy without entropy = -256.39479978 energy(sigma->0) = -256.37875192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.4984543E-05 (-0.5591723E-07)
number of electron 114.0000031 magnetization
augmentation part 10.5865007 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8675.73894089
-Hartree energ DENC = -13145.91170009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.40761870
PAW double counting = 9325.50908820 -9379.41148217
entropy T*S EENTRO = 0.02406590
eigenvalues EBANDS = -1419.42718386
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.37073298 eV
energy without entropy = -256.39479888 energy(sigma->0) = -256.37875494
--------------------------------------------------------------------------------------------------------
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)
1-110.5146 2 -71.7510 3 -72.0367 4 -72.4132 5 -58.7573
6 -58.1888 7 -58.0608 8 -58.0429 9 -58.1987 10 -57.9485
11 -57.9527 12 -57.9025 13 -58.5032 14 -58.4318 15 -58.2349
16 -58.1669 17 -41.2482 18 -41.3801 19 -41.1683 20 -41.2166
21 -41.2017 22 -41.1366 23 -41.3684 24 -41.2974 25 -41.2041
26 -41.0833 27 -41.2533 28 -40.8345 29 -41.1341 30 -41.0825
31 -40.8950 32 -40.6014 33 -40.7200 34 -41.0634 35 -41.4316
36 -41.1712 37 -41.2928 38 -41.0416 39 -41.1565 40 -40.8263
41 -40.9090 42 -41.0884 43 -40.9910 44 -40.8996 45 -40.8170
46 -41.7383 47 -43.5061 48 -79.1511
E-fermi : -3.8242 XC(G=0): -1.4768 alpha+bet : -0.8165
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3020 2.00000
2 -25.1440 2.00000
3 -24.9724 2.00000
4 -24.9430 2.00000
5 -24.8924 2.00000
6 -22.8476 2.00000
7 -21.4243 2.00000
8 -21.3843 2.00000
9 -21.0983 2.00000
10 -20.4890 2.00000
11 -18.0482 2.00000
12 -17.1745 2.00000
13 -16.7837 2.00000
14 -16.5849 2.00000
15 -16.3773 2.00000
16 -15.6807 2.00000
17 -14.4981 2.00000
18 -14.4677 2.00000
19 -13.9891 2.00000
20 -13.5585 2.00000
21 -12.8974 2.00000
22 -12.0721 2.00000
23 -11.2583 2.00000
24 -11.2448 2.00000
25 -11.0077 2.00000
26 -10.7271 2.00000
27 -10.4741 2.00000
28 -10.2484 2.00000
29 -10.1937 2.00000
30 -10.0584 2.00000
31 -9.9703 2.00000
32 -9.9199 2.00000
33 -9.8275 2.00000
34 -9.7502 2.00000
35 -9.6582 2.00000
36 -9.4817 2.00000
37 -8.8202 2.00000
38 -8.7654 2.00000
39 -8.6041 2.00000
40 -8.4774 2.00000
41 -8.4377 2.00000
42 -8.2613 2.00000
43 -8.0686 2.00000
44 -7.9968 2.00000
45 -7.8378 2.00000
46 -7.8043 2.00000
47 -7.7602 2.00000
48 -7.6707 2.00000
49 -7.3547 2.00000
50 -7.2527 2.00000
51 -7.0188 2.00000
52 -6.6381 2.00000
53 -6.0243 2.00000
54 -6.0081 2.00000
55 -4.4681 2.00005
56 -4.0174 2.04244
57 -3.9760 1.95751
58 -1.4107 -0.00000
59 -0.3136 -0.00000
60 -0.0315 -0.00000
61 0.1648 -0.00000
62 0.2263 -0.00000
63 0.3591 -0.00000
64 0.3763 -0.00000
65 0.6300 -0.00000
66 0.6812 -0.00000
67 0.7577 -0.00000
68 0.8436 -0.00000
69 0.8694 -0.00000
70 0.9580 -0.00000
71 1.0334 -0.00000
72 1.1030 -0.00000
73 1.1512 -0.00000
74 1.1941 -0.00000
75 1.3064 -0.00000
76 1.3525 -0.00000
77 1.3957 -0.00000
78 1.4329 -0.00000
79 1.4819 -0.00000
80 1.5378 0.00000
81 1.6148 0.00000
82 1.7801 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
-24.675 -0.014 -0.007 0.012 0.007 7.373 0.006 0.003
-0.014 -24.638 0.002 0.001 0.000 0.006 7.355 -0.001
-0.007 0.002 -24.658 -0.002 0.045 0.003 -0.001 7.365
0.012 0.001 -0.002 -24.700 -0.006 -0.006 -0.001 0.001
0.007 0.000 0.045 -0.006 -24.673 -0.003 0.000 -0.021
7.373 0.006 0.003 -0.006 -0.003 2.501 -0.003 -0.000
0.006 7.355 -0.001 -0.001 0.000 -0.003 2.510 0.000
0.003 -0.001 7.365 0.001 -0.021 -0.000 0.000 2.504
-0.006 -0.001 0.001 7.385 0.003 0.001 -0.000 -0.001
-0.003 0.000 -0.021 0.003 7.372 0.001 -0.000 0.008
-0.001 -0.000 0.001 -0.001 -0.003 -0.003 -0.002 0.000
0.000 -0.000 -0.002 0.002 0.009 0.004 0.003 0.000
-0.006 0.002 0.000 0.000 -0.000 0.002 0.003 0.001
0.000 -0.000 0.003 -0.006 0.000 -0.000 -0.002 -0.003
-0.000 0.000 0.004 0.002 -0.006 0.001 -0.000 -0.003
-0.009 0.001 0.000 0.000 -0.001 0.003 0.006 0.001
0.000 -0.000 0.005 -0.009 0.001 -0.000 -0.004 -0.006
-0.001 0.000 0.006 0.003 -0.010 0.002 -0.000 -0.005
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 0.000 0.000 0.000 0.017 -0.005 -0.001 0.004 0.003 -0.004 -0.000 0.083 0.022 -0.095 -0.050
-0.001 2.004 -0.000 -0.001 0.000 -0.005 0.015 -0.002 -0.004 0.001 0.001 0.002 -0.136 -0.006 0.023 0.083
0.000 -0.000 2.004 0.000 -0.000 -0.001 -0.002 0.019 0.004 0.001 0.002 0.001 0.007 0.126 0.033 -0.006
0.000 -0.001 0.000 2.002 0.000 0.004 -0.004 0.004 0.012 0.002 -0.004 -0.000 0.022 0.119 -0.049 -0.013
0.000 0.000 -0.000 0.000 2.002 0.003 0.001 0.001 0.002 0.012 -0.005 -0.005 -0.075 0.042 -0.018 0.045
0.017 -0.005 -0.001 0.004 0.003 0.088 -0.024 -0.015 0.036 0.029 -0.005 0.000 0.133 0.055 -0.391 -0.037
-0.005 0.015 -0.002 -0.004 0.001 -0.024 0.062 -0.003 -0.013 0.012 -0.000 0.004 -0.335 -0.112 0.079 0.096
-0.001 -0.002 0.019 0.004 0.001 -0.015 -0.003 0.103 0.021 0.010 0.011 0.001 0.075 0.416 0.180 -0.030
0.004 -0.004 0.004 0.012 0.002 0.036 -0.013 0.021 0.078 0.017 -0.009 0.006 0.048 0.238 -0.092 -0.015
0.003 0.001 0.001 0.002 0.012 0.029 0.012 0.010 0.017 0.078 -0.044 0.002 -0.117 0.108 -0.175 0.027
-0.004 0.001 0.002 -0.004 -0.005 -0.005 -0.000 0.011 -0.009 -0.044 1.730 0.083 -0.067 -0.014 0.143 0.085
-0.000 0.002 0.001 -0.000 -0.005 0.000 0.004 0.001 0.006 0.002 0.083 0.011 -0.072 0.013 0.003 0.025
0.083 -0.136 0.007 0.022 -0.075 0.133 -0.335 0.075 0.048 -0.117 -0.067 -0.072 3.773 0.173 -0.017 -1.123
0.022 -0.006 0.126 0.119 0.042 0.055 -0.112 0.416 0.238 0.108 -0.014 0.013 0.173 3.657 0.097 -0.090
-0.095 0.023 0.033 -0.049 -0.018 -0.391 0.079 0.180 -0.092 -0.175 0.143 0.003 -0.017 0.097 3.156 -0.011
-0.050 0.083 -0.006 -0.013 0.045 -0.037 0.096 -0.030 -0.015 0.027 0.085 0.025 -1.123 -0.090 -0.011 0.363
-0.013 0.004 -0.076 -0.073 -0.026 -0.017 0.038 -0.124 -0.074 -0.035 -0.006 -0.003 -0.090 -1.120 -0.075 0.039
0.060 -0.013 -0.021 0.030 0.013 0.120 -0.018 -0.058 0.031 0.065 -0.057 -0.001 -0.013 -0.075 -0.986 0.007
------------------------ 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 3994.09349 3175.04520 1506.59197 69.45650 287.25366 108.46511
Hartree 5485.64937 4567.11384 3093.14429 53.97565 170.29052 42.25953
E(xc) -441.84895 -441.31073 -441.86488 -0.05980 0.31213 0.18668
Local -10698.48730 -8936.49724 -5823.19330 -128.94021 -459.23348 -144.37410
n-local -136.86208 -130.81094 -133.55390 0.76377 4.53482 1.34846
augment 192.09869 189.72637 191.52706 0.25933 0.34906 -0.09843
Kinetic 1587.45214 1554.15142 1586.00018 0.69543 -3.89493 -8.43042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3616974 -6.0391300 -4.8056259 -3.8493248 -0.3882330 -0.6431751
in kB -0.6464239 -2.8668910 -2.2813229 -1.8273484 -0.1843017 -0.3053276
external PRESSURE = -1.9315459 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
-----------------------------------------------------------------------------------------------
0.478E+02 0.910E+00 -.378E+02 -.447E+02 0.166E+01 0.362E+02 -.286E+01 -.221E+01 0.158E+01 0.272E-02 -.178E-02 -.113E-02
0.128E+03 -.444E+02 0.121E+03 -.126E+03 0.529E+02 -.145E+03 -.130E+01 -.808E+01 0.233E+02 0.293E-04 -.436E-03 0.860E-03
-.103E+03 0.261E+03 0.773E+02 0.920E+02 -.267E+03 -.642E+02 0.109E+02 0.627E+01 -.130E+02 0.178E-03 -.250E-03 0.149E-03
-.132E+03 0.340E+02 -.237E+03 0.148E+03 -.317E+02 0.226E+03 -.161E+02 -.236E+01 0.108E+02 0.279E-03 -.224E-03 -.143E-03
0.237E+02 -.104E+03 0.942E+02 -.237E+02 0.104E+03 -.941E+02 -.789E-01 -.698E-01 -.141E+00 0.352E-03 -.261E-03 -.134E-03
0.928E+02 -.238E+03 -.501E+02 -.927E+02 0.238E+03 0.503E+02 -.149E+00 -.196E-01 -.115E+00 0.203E-03 -.246E-03 -.197E-03
-.962E+02 -.235E+03 -.116E+03 0.964E+02 0.234E+03 0.116E+03 -.259E+00 -.136E-01 -.139E+00 -.410E-04 -.221E-03 -.117E-03
-.256E+03 -.934E+02 -.262E+02 0.257E+03 0.936E+02 0.263E+02 -.463E+00 -.206E+00 -.633E-01 -.161E-03 -.374E-03 -.220E-03
-.181E+03 -.704E+02 0.198E+03 0.181E+03 0.701E+02 -.198E+03 -.258E+00 0.287E+00 -.113E+00 -.129E-03 -.321E-03 0.645E-04
0.114E+03 -.104E+03 0.239E+03 -.115E+03 0.104E+03 -.239E+03 0.646E+00 -.238E+00 0.854E-01 0.573E-03 -.933E-04 0.737E-04
0.109E+03 -.167E+03 -.105E+03 -.109E+03 0.168E+03 0.106E+03 0.169E-01 -.170E+01 -.195E+01 0.643E-04 0.717E-03 0.583E-03
0.202E+03 0.114E+03 0.156E+02 -.204E+03 -.116E+03 -.154E+02 0.226E+01 0.212E+01 -.209E+00 -.684E-03 -.716E-03 0.775E-05
-.796E+00 -.119E+03 -.267E+03 0.103E+00 0.121E+03 0.269E+03 0.686E+00 -.194E+01 -.227E+01 0.208E-03 -.200E-03 -.148E-03
-.806E+01 0.222E+03 -.216E+03 0.756E+01 -.225E+03 0.218E+03 0.486E+00 0.273E+01 -.145E+01 0.182E-03 0.650E-04 -.290E-03
-.266E+03 0.150E+03 0.121E+02 0.269E+03 -.150E+03 -.118E+02 -.312E+01 0.533E+00 -.320E+00 -.124E-02 0.258E-03 -.302E-03
0.372E+01 0.167E+03 0.265E+03 -.469E+01 -.168E+03 -.268E+03 0.103E+01 0.687E+00 0.295E+01 0.632E-03 0.245E-03 0.118E-02
0.351E+02 -.943E+02 0.311E+02 -.370E+02 0.982E+02 -.340E+02 0.193E+01 -.407E+01 0.291E+01 0.533E-04 -.282E-04 -.132E-04
0.556E+02 -.446E+02 -.590E+02 -.594E+02 0.439E+02 0.630E+02 0.372E+01 0.699E+00 -.400E+01 0.937E-04 -.150E-04 -.152E-04
-.306E+02 -.964E+02 0.236E+01 0.318E+02 0.101E+03 -.373E+01 -.130E+01 -.515E+01 0.136E+01 0.506E-05 0.311E-04 -.204E-04
-.232E+02 -.421E+02 -.839E+02 0.235E+02 0.419E+02 0.894E+02 -.325E+00 0.136E+00 -.548E+01 0.966E-05 -.353E-04 0.630E-04
-.919E+02 -.425E+02 0.121E+02 0.967E+02 0.447E+02 -.132E+02 -.491E+01 -.220E+01 0.111E+01 -.317E-04 -.435E-04 -.194E-04
-.683E+02 0.232E+02 -.475E+02 0.693E+02 -.274E+02 0.508E+02 -.100E+01 0.419E+01 -.335E+01 -.487E-04 -.898E-04 -.247E-04
-.646E+02 0.297E+02 0.649E+02 0.667E+02 -.343E+02 -.672E+02 -.212E+01 0.456E+01 0.227E+01 -.609E-04 -.640E-04 0.624E-04
-.349E+02 -.628E+02 0.823E+02 0.352E+02 0.665E+02 -.860E+02 -.339E+00 -.367E+01 0.379E+01 -.150E-04 -.922E-04 0.551E-04
0.125E+02 -.717E+02 0.745E+02 -.120E+02 0.762E+02 -.773E+02 -.532E+00 -.448E+01 0.279E+01 0.658E-04 -.595E-04 0.323E-04
0.763E+02 -.254E+02 0.313E+02 -.817E+02 0.250E+02 -.298E+02 0.534E+01 0.341E+00 -.157E+01 0.236E-03 0.253E-04 -.650E-04
0.822E+01 0.242E+02 0.932E+02 -.737E+01 -.283E+02 -.967E+02 -.891E+00 0.412E+01 0.350E+01 0.107E-03 -.746E-05 0.595E-04
0.306E+02 -.823E+01 -.816E+02 -.310E+02 0.654E+01 0.876E+02 0.528E+00 0.146E+01 -.530E+01 0.152E-04 0.475E-04 0.155E-03
0.731E+02 -.580E+02 0.324E+01 -.794E+02 0.617E+02 -.487E+01 0.521E+01 -.268E+01 0.159E+01 -.101E-03 0.148E-03 0.528E-04
-.644E+01 -.724E+02 -.107E+02 0.106E+02 0.761E+02 0.101E+02 -.395E+01 -.386E+01 0.411E+00 0.116E-03 0.147E-03 0.556E-04
0.792E+02 -.173E+02 0.194E+02 -.846E+02 0.202E+02 -.209E+02 0.476E+01 -.292E+01 0.131E+01 -.175E-03 -.408E-04 -.214E-04
0.410E+02 0.397E+02 -.615E+02 -.416E+02 -.417E+02 0.667E+02 0.448E+00 0.180E+01 -.501E+01 -.652E-04 -.123E-03 0.794E-04
0.298E+02 0.635E+02 0.450E+02 -.293E+02 -.673E+02 -.481E+02 -.639E+00 0.416E+01 0.338E+01 -.459E-04 -.178E-03 -.624E-04
0.628E+02 -.171E+02 -.712E+02 -.677E+02 0.171E+02 0.731E+02 0.499E+01 -.259E-02 -.187E+01 0.105E-03 -.305E-04 -.230E-04
-.134E+02 -.726E+02 -.391E+02 0.145E+02 0.776E+02 0.370E+02 -.104E+01 -.503E+01 0.209E+01 0.415E-04 -.744E-04 -.977E-05
-.430E+02 -.924E+01 -.907E+02 0.462E+02 0.868E+01 0.949E+02 -.325E+01 0.547E+00 -.426E+01 -.146E-05 -.208E-04 -.665E-04
-.161E+02 0.920E+02 -.767E+01 0.172E+02 -.960E+02 0.397E+01 -.105E+01 0.399E+01 0.375E+01 0.410E-04 0.543E-04 -.103E-03
0.620E+02 0.446E+02 -.626E+02 -.670E+02 -.453E+02 0.644E+02 0.497E+01 0.644E+00 -.180E+01 0.873E-04 -.145E-05 -.483E-04
-.445E+02 0.419E+02 -.815E+02 0.478E+02 -.428E+02 0.857E+02 -.334E+01 0.835E+00 -.417E+01 -.334E-05 0.197E-04 -.807E-04
-.827E+02 -.543E+01 0.466E+02 0.859E+02 0.812E+01 -.498E+02 -.310E+01 -.278E+01 0.321E+01 -.213E-03 -.291E-04 0.407E-04
-.500E+02 0.875E+02 0.106E+02 0.513E+02 -.927E+02 -.113E+02 -.107E+01 0.522E+01 0.707E+00 -.176E-03 0.165E-03 -.103E-04
-.691E+02 0.203E+02 -.573E+02 0.704E+02 -.190E+02 0.625E+02 -.124E+01 -.130E+01 -.524E+01 -.173E-03 0.289E-05 -.144E-03
0.615E+02 0.308E+02 0.645E+02 -.670E+02 -.300E+02 -.650E+02 0.552E+01 -.884E+00 0.563E+00 0.199E-03 -.129E-04 0.117E-03
-.897E+01 0.896E+02 0.496E+02 0.981E+01 -.950E+02 -.508E+02 -.794E+00 0.526E+01 0.107E+01 0.483E-04 0.132E-03 0.156E-03
-.356E+02 -.436E+01 0.912E+02 0.382E+02 0.713E+01 -.949E+02 -.257E+01 -.282E+01 0.364E+01 0.284E-04 -.199E-04 0.195E-03
-.109E+02 0.259E+02 -.156E+01 0.178E+02 -.303E+02 0.238E+01 -.643E+01 0.393E+01 -.839E+00 0.375E-03 -.224E-03 0.691E-04
0.351E+02 0.127E+03 -.398E+02 -.344E+02 -.135E+03 0.432E+02 -.728E+00 0.724E+01 -.345E+01 0.191E-03 -.109E-03 -.982E-06
0.344E+03 0.248E+03 0.735E+02 -.365E+03 -.226E+03 -.945E+02 0.209E+02 -.219E+02 0.212E+02 0.143E-02 -.671E-03 -.105E-03
-----------------------------------------------------------------------------------------------
-.912E+01 0.189E+02 -.333E+02 0.114E-12 0.313E-12 -.284E-13 0.912E+01 -.189E+02 0.333E+02 0.530E-02 -.504E-02 0.589E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.66329 6.93048 7.19395 0.205727 0.364357 0.016190
4.74491 7.78596 6.79424 0.298394 0.373874 -0.215693
9.67343 5.40052 6.29722 -0.084668 0.031358 0.059252
9.26774 6.77219 9.17245 -0.055584 0.011788 -0.032279
8.94614 8.97159 6.19566 -0.012154 0.049850 -0.008842
8.78817 10.20059 7.13075 -0.015356 -0.038266 0.016148
10.20308 10.56560 7.66721 -0.034579 -0.037867 -0.003227
11.17614 9.56003 7.00931 -0.038418 -0.024353 0.011537
10.42597 9.07955 5.76291 -0.023357 -0.036656 0.014575
7.96797 8.97957 5.02197 -0.006132 -0.021434 0.011155
4.65061 8.89349 7.72855 0.094516 -0.446951 -0.388736
3.63961 6.85298 6.91934 0.461792 0.005172 -0.053373
9.00658 7.83060 10.14208 -0.006370 -0.053071 -0.069822
9.03420 5.45351 9.74872 -0.009506 0.007620 -0.017548
11.08189 5.18463 6.53452 -0.011903 -0.018793 -0.009449
9.25155 5.11267 4.93710 0.058914 -0.047673 0.031038
8.39660 11.03839 6.52015 0.012949 -0.109858 0.013054
8.05099 10.04967 7.93152 -0.006288 0.004371 0.033120
10.46190 11.59792 7.38233 -0.025783 -0.056522 -0.005957
10.26106 10.52707 8.76522 -0.008485 -0.002338 -0.016782
12.15672 10.00636 6.78069 -0.064045 -0.040377 -0.018111
11.36222 8.70673 7.68383 -0.004037 0.011731 0.012676
10.84193 8.16328 5.31885 -0.012489 -0.061089 0.011678
10.48540 9.86080 4.97450 -0.076077 -0.061609 0.057760
8.09067 9.91987 4.44818 -0.013853 -0.055375 0.052436
6.91852 8.91424 5.34899 -0.010902 -0.001040 -0.062431
8.15886 8.14484 4.32999 -0.049006 0.004550 -0.028578
4.55585 8.59886 8.77658 0.082879 -0.228997 0.653995
3.73769 9.37178 7.46458 -1.131971 1.006866 -0.037425
5.45084 9.63932 7.63981 0.214831 -0.158807 -0.182082
2.73381 7.40094 6.67687 -0.620014 -0.007395 -0.173791
3.54286 6.47853 7.95566 -0.163823 -0.260667 0.137274
3.77071 5.99530 6.22329 -0.065170 0.373227 0.272104
7.96512 7.82734 10.52853 0.004368 0.013165 0.023265
9.20933 8.82174 9.71159 -0.011563 -0.025944 -0.012104
9.67586 7.70947 11.01793 -0.025575 -0.014533 -0.067340
9.23637 4.67189 8.99909 -0.006966 -0.020443 0.050154
7.99670 5.32308 10.12245 0.000231 -0.059876 0.050043
9.71662 5.29022 10.60462 -0.005439 -0.012124 -0.002617
11.73484 5.77479 5.85313 0.104274 -0.085933 0.050173
11.30765 4.11054 6.38358 0.183132 0.038652 0.007555
11.32465 5.44868 7.57751 0.104965 -0.041302 -0.100808
8.17224 5.30211 4.82710 0.056723 -0.023597 -0.013329
9.42241 4.04451 4.71615 0.049588 -0.084237 -0.129769
9.79675 5.71075 4.17574 0.033154 -0.049750 -0.090254
5.60273 7.27126 6.93873 0.453812 -0.477969 -0.018881
6.99430 5.07315 7.29930 -0.013619 -0.009255 -0.050326
6.88340 5.94195 6.86955 0.192887 0.377519 0.224368
-----------------------------------------------------------------------------------
total drift: 0.014356 0.009349 -0.005528
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -256.3707329755 eV
energy without entropy= -256.3947988759 energy(sigma->0) = -256.37875494
--------------------------------------------------------------------------------------------------------