iterations/neb0_image07_iter38_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 2024.09.29 06:03:16
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
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 = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 Si 05Jan2001
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 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
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 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
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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
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 = 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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.220 0.526 0.334- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.272 0.396 0.285- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.142 0.455 0.235- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.642 0.479- 53 1.10 52 1.11 12 1.81 13 1.86
5 0.558 0.586 0.507- 55 1.11 57 1.13 56 1.16 12 1.83
6 0.590 0.777 0.479- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.273 0.489 0.292- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.173 0.535 0.253- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.447 0.470 0.353- 45 1.48 44 1.54 25 1.73 27 1.84
11 0.379 0.420 0.494- 47 1.49 46 1.50 26 1.73 25 1.75
12 0.608 0.579 0.439- 22 1.64 21 1.68 4 1.81 5 1.83
13 0.639 0.728 0.433- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.632 0.423 0.428- 64 1.48 63 1.51 22 1.64 28 1.74
15 0.566 0.322 0.357- 65 1.49 66 1.49 30 1.73 28 1.74
16 0.561 0.368 0.553- 67 1.49 68 1.50 29 1.70 28 1.78
17 0.286 0.521 0.193- 33 0.98 7 1.65
18 0.313 0.511 0.363- 9 1.65 7 1.65
19 0.198 0.561 0.159- 40 0.97 8 1.67
20 0.138 0.595 0.281- 41 0.97 8 1.66
21 0.595 0.586 0.331- 54 0.99 12 1.68
22 0.624 0.501 0.455- 14 1.64 12 1.64
23 0.634 0.716 0.323- 61 0.97 13 1.68
24 0.686 0.770 0.448- 62 0.97 13 1.66
25 0.397 0.473 0.408- 10 1.73 9 1.75 11 1.75
26 0.350 0.458 0.579- 48 1.02 49 1.02 11 1.73
27 0.453 0.560 0.335- 51 1.04 50 1.17 10 1.84
28 0.586 0.371 0.445- 15 1.74 14 1.74 16 1.78
29 0.597 0.386 0.637- 69 1.02 70 1.02 16 1.70
30 0.601 0.258 0.318- 72 1.01 71 1.02 15 1.73
31 0.208 0.498 0.392- 1 1.10
32 0.228 0.577 0.358- 1 1.10
33 0.261 0.542 0.163- 17 0.98
34 0.267 0.372 0.351- 2 1.10
35 0.304 0.377 0.259- 2 1.10
36 0.245 0.379 0.241- 2 1.10
37 0.115 0.461 0.185- 3 1.10
38 0.126 0.437 0.297- 3 1.10
39 0.164 0.415 0.212- 3 1.10
40 0.179 0.584 0.115- 19 0.97
41 0.109 0.582 0.307- 20 0.97
42 0.381 0.558 0.278- 9 1.48
43 0.365 0.597 0.429- 9 1.50
44 0.478 0.430 0.415- 10 1.54
45 0.454 0.444 0.261- 10 1.48
46 0.348 0.370 0.453- 11 1.50
47 0.419 0.387 0.531- 11 1.49
48 0.319 0.476 0.567- 26 1.02
49 0.366 0.490 0.622- 26 1.02
50 0.491 0.563 0.320- 27 1.17
51 0.448 0.582 0.398- 27 1.04
52 0.638 0.642 0.551- 4 1.11
53 0.681 0.625 0.468- 4 1.10
54 0.609 0.625 0.301- 21 0.99
55 0.556 0.582 0.581- 5 1.11
56 0.550 0.533 0.480- 5 1.16
57 0.535 0.626 0.480- 5 1.13
58 0.590 0.827 0.449- 6 1.10
59 0.592 0.783 0.552- 6 1.10
60 0.558 0.753 0.464- 6 1.10
61 0.641 0.753 0.285- 23 0.97
62 0.686 0.804 0.494- 24 0.97
63 0.643 0.418 0.330- 14 1.51
64 0.671 0.403 0.483- 14 1.48
65 0.525 0.290 0.390- 15 1.49
66 0.558 0.365 0.278- 15 1.49
67 0.524 0.417 0.562- 16 1.49
68 0.544 0.298 0.564- 16 1.50
69 0.603 0.435 0.654- 29 1.02
70 0.624 0.357 0.653- 29 1.02
71 0.626 0.270 0.275- 30 1.02
72 0.610 0.221 0.360- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.219802430 0.526191800 0.333528420
0.271932530 0.395727180 0.285426890
0.141769030 0.454874030 0.235098050
0.646935290 0.642216810 0.478819590
0.558144600 0.586132800 0.507480410
0.590490120 0.776681240 0.478704310
0.273453540 0.488973890 0.291706750
0.173214050 0.534634280 0.252757560
0.364454300 0.538437220 0.367082290
0.447284020 0.469522890 0.352769230
0.378745730 0.419961340 0.493884210
0.608404190 0.579014600 0.438973370
0.639017140 0.727696530 0.433161260
0.631687070 0.422664240 0.428132260
0.566473560 0.321794360 0.357291130
0.561371940 0.367685710 0.553032880
0.286129520 0.520633050 0.193126460
0.312712220 0.510889380 0.363183510
0.197643170 0.561327870 0.158963940
0.137793750 0.595057550 0.280873760
0.595031930 0.586259040 0.330565920
0.623683750 0.501116160 0.454946670
0.633697980 0.715684910 0.323057730
0.686000000 0.770335270 0.448287240
0.396792010 0.472531340 0.407971480
0.350005450 0.458407370 0.579415420
0.452511810 0.560315490 0.335016330
0.585748500 0.370905690 0.444753130
0.597040600 0.386405720 0.637451160
0.600824370 0.258447020 0.318254490
0.208361500 0.497500710 0.392031540
0.228050650 0.576891190 0.357612810
0.261002040 0.542242760 0.162841220
0.266695790 0.372427010 0.350973630
0.303619460 0.376522450 0.258711540
0.245160010 0.378841310 0.240581870
0.115232490 0.461176590 0.185056490
0.126162150 0.437369850 0.297412390
0.164048220 0.414817490 0.211693590
0.178899030 0.583748430 0.115341120
0.109360820 0.582407060 0.306589060
0.380713150 0.557862770 0.277706970
0.364590280 0.596877660 0.429372580
0.478322230 0.429743230 0.414859170
0.453939500 0.443847900 0.261373870
0.347507790 0.370185280 0.453423630
0.419232390 0.386759490 0.531486490
0.318702150 0.475563860 0.567240980
0.366107020 0.489564880 0.622223940
0.490801970 0.563278710 0.320226310
0.448200650 0.581689480 0.397904510
0.638044670 0.641536830 0.550529700
0.681327400 0.625444550 0.468161650
0.608880030 0.625108530 0.300822670
0.556061550 0.582145630 0.580958960
0.549694190 0.533420120 0.479957430
0.535235870 0.625827640 0.479707610
0.589682270 0.827156820 0.449085720
0.592429170 0.782599300 0.551655750
0.558232560 0.753018860 0.463559150
0.641475250 0.752863270 0.284639620
0.686000190 0.804051700 0.494423580
0.642597280 0.418233840 0.330276390
0.670820280 0.402704710 0.482586390
0.524621320 0.289961910 0.390063400
0.558100280 0.364969820 0.277707690
0.524342630 0.417137210 0.561849800
0.543961460 0.297882280 0.563968700
0.602671380 0.434905930 0.654348480
0.623922720 0.357386120 0.652777350
0.625611730 0.270171800 0.274847260
0.610461710 0.220933160 0.359501220
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
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
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)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 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= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 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)
0.21980243 0.52619180 0.33352842
0.27193253 0.39572718 0.28542689
0.14176903 0.45487403 0.23509805
0.64693529 0.64221681 0.47881959
0.55814460 0.58613280 0.50748041
0.59049012 0.77668124 0.47870431
0.27345354 0.48897389 0.29170675
0.17321405 0.53463428 0.25275756
0.36445430 0.53843722 0.36708229
0.44728402 0.46952289 0.35276923
0.37874573 0.41996134 0.49388421
0.60840419 0.57901460 0.43897337
0.63901714 0.72769653 0.43316126
0.63168707 0.42266424 0.42813226
0.56647356 0.32179436 0.35729113
0.56137194 0.36768571 0.55303288
0.28612952 0.52063305 0.19312646
0.31271222 0.51088938 0.36318351
0.19764317 0.56132787 0.15896394
0.13779375 0.59505755 0.28087376
0.59503193 0.58625904 0.33056592
0.62368375 0.50111616 0.45494667
0.63369798 0.71568491 0.32305773
0.68600000 0.77033527 0.44828724
0.39679201 0.47253134 0.40797148
0.35000545 0.45840737 0.57941542
0.45251181 0.56031549 0.33501633
0.58574850 0.37090569 0.44475313
0.59704060 0.38640572 0.63745116
0.60082437 0.25844702 0.31825449
0.20836150 0.49750071 0.39203154
0.22805065 0.57689119 0.35761281
0.26100204 0.54224276 0.16284122
0.26669579 0.37242701 0.35097363
0.30361946 0.37652245 0.25871154
0.24516001 0.37884131 0.24058187
0.11523249 0.46117659 0.18505649
0.12616215 0.43736985 0.29741239
0.16404822 0.41481749 0.21169359
0.17889903 0.58374843 0.11534112
0.10936082 0.58240706 0.30658906
0.38071315 0.55786277 0.27770697
0.36459028 0.59687766 0.42937258
0.47832223 0.42974323 0.41485917
0.45393950 0.44384790 0.26137387
0.34750779 0.37018528 0.45342363
0.41923239 0.38675949 0.53148649
0.31870215 0.47556386 0.56724098
0.36610702 0.48956488 0.62222394
0.49080197 0.56327871 0.32022631
0.44820065 0.58168948 0.39790451
0.63804467 0.64153683 0.55052970
0.68132740 0.62544455 0.46816165
0.60888003 0.62510853 0.30082267
0.55606155 0.58214563 0.58095896
0.54969419 0.53342012 0.47995743
0.53523587 0.62582764 0.47970761
0.58968227 0.82715682 0.44908572
0.59242917 0.78259930 0.55165575
0.55823256 0.75301886 0.46355915
0.64147525 0.75286327 0.28463962
0.68600019 0.80405170 0.49442358
0.64259728 0.41823384 0.33027639
0.67082028 0.40270471 0.48258639
0.52462132 0.28996191 0.39006340
0.55810028 0.36496982 0.27770769
0.52434263 0.41713721 0.56184980
0.54396146 0.29788228 0.56396870
0.60267138 0.43490593 0.65434848
0.62392272 0.35738612 0.65277735
0.62561173 0.27017180 0.27484726
0.61046171 0.22093316 0.35950122
position of ions in cartesian coordinates (Angst):
6.59407290 10.52383600 5.00292630
8.15797590 7.91454360 4.28140335
4.25307090 9.09748060 3.52647075
19.40805870 12.84433620 7.18229385
16.74433800 11.72265600 7.61220615
17.71470360 15.53362480 7.18056465
8.20360620 9.77947780 4.37560125
5.19642150 10.69268560 3.79136340
10.93362900 10.76874440 5.50623435
13.41852060 9.39045780 5.29153845
11.36237190 8.39922680 7.40826315
18.25212570 11.58029200 6.58460055
19.17051420 14.55393060 6.49741890
18.95061210 8.45328480 6.42198390
16.99420680 6.43588720 5.35936695
16.84115820 7.35371420 8.29549320
8.58388560 10.41266100 2.89689690
9.38136660 10.21778760 5.44775265
5.92929510 11.22655740 2.38445910
4.13381250 11.90115100 4.21310640
17.85095790 11.72518080 4.95848880
18.71051250 10.02232320 6.82420005
19.01093940 14.31369820 4.84586595
20.58000000 15.40670540 6.72430860
11.90376030 9.45062680 6.11957220
10.50016350 9.16814740 8.69123130
13.57535430 11.20630980 5.02524495
17.57245500 7.41811380 6.67129695
17.91121800 7.72811440 9.56176740
18.02473110 5.16894040 4.77381735
6.25084500 9.95001420 5.88047310
6.84151950 11.53782380 5.36419215
7.83006120 10.84485520 2.44261830
8.00087370 7.44854020 5.26460445
9.10858380 7.53044900 3.88067310
7.35480030 7.57682620 3.60872805
3.45697470 9.22353180 2.77584735
3.78486450 8.74739700 4.46118585
4.92144660 8.29634980 3.17540385
5.36697090 11.67496860 1.73011680
3.28082460 11.64814120 4.59883590
11.42139450 11.15725540 4.16560455
10.93770840 11.93755320 6.44058870
14.34966690 8.59486460 6.22288755
13.61818500 8.87695800 3.92060805
10.42523370 7.40370560 6.80135445
12.57697170 7.73518980 7.97229735
9.56106450 9.51127720 8.50861470
10.98321060 9.79129760 9.33335910
14.72405910 11.26557420 4.80339465
13.44601950 11.63378960 5.96856765
19.14134010 12.83073660 8.25794550
20.43982200 12.50889100 7.02242475
18.26640090 12.50217060 4.51234005
16.68184650 11.64291260 8.71438440
16.49082570 10.66840240 7.19936145
16.05707610 12.51655280 7.19561415
17.69046810 16.54313640 6.73628580
17.77287510 15.65198600 8.27483625
16.74697680 15.06037720 6.95338725
19.24425750 15.05726540 4.26959430
20.58000570 16.08103400 7.41635370
19.27791840 8.36467680 4.95414585
20.12460840 8.05409420 7.23879585
15.73863960 5.79923820 5.85095100
16.74300840 7.29939640 4.16561535
15.73027890 8.34274420 8.42774700
16.31884380 5.95764560 8.45953050
18.08014140 8.69811860 9.81522720
18.71768160 7.14772240 9.79166025
18.76835190 5.40343600 4.12270890
18.31385130 4.41866320 5.39251830
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 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 562994. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7962. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2377
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1443363E+04 (-0.4421341E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -20550.00699600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95296267
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02565029
eigenvalues EBANDS = -1102.82072204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.36269543 eV
energy without entropy = 1443.33704515 energy(sigma->0) = 1443.35414534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1206856E+04 (-0.1132124E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -20550.00699600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95296267
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03882430
eigenvalues EBANDS = -2309.68952819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.50706330 eV
energy without entropy = 236.46823899 energy(sigma->0) = 236.49412186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6006462E+03 (-0.5968619E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -20550.00699600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95296267
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03974846
eigenvalues EBANDS = -2910.33665200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.13913635 eV
energy without entropy = -364.17888481 energy(sigma->0) = -364.15238584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6688802E+02 (-0.6662619E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -20550.00699600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95296267
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01695327
eigenvalues EBANDS = -2977.20187289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.02715244 eV
energy without entropy = -431.04410571 energy(sigma->0) = -431.03280353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1479435E+01 (-0.1476777E+01)
number of electron 184.0000018 magnetization
augmentation part 8.2364800 magnetization
Broyden mixing:
rms(total) = 0.42465E+01 rms(broyden)= 0.42441E+01
rms(prec ) = 0.44061E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -20550.00699600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95296267
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01713466
eigenvalues EBANDS = -2978.68148969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.50658785 eV
energy without entropy = -432.52372251 energy(sigma->0) = -432.51229940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4531039E+02 (-0.1491090E+02)
number of electron 184.0000012 magnetization
augmentation part 6.3204385 magnetization
Broyden mixing:
rms(total) = 0.20735E+01 rms(broyden)= 0.20727E+01
rms(prec ) = 0.21112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
1.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -20976.54995533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.02014678
PAW double counting = 10107.44430467 -9961.90579044
entropy T*S EENTRO = 0.03948411
eigenvalues EBANDS = -2526.84793945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.19619573 eV
energy without entropy = -387.23567984 energy(sigma->0) = -387.20935710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3367705E+01 (-0.1257634E+01)
number of electron 184.0000011 magnetization
augmentation part 6.0523468 magnetization
Broyden mixing:
rms(total) = 0.10357E+01 rms(broyden)= 0.10354E+01
rms(prec ) = 0.10609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
1.2859 1.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21115.24286291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.90282280
PAW double counting = 14935.68777230 -14790.81128447
entropy T*S EENTRO = 0.01780033
eigenvalues EBANDS = -2391.98629227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82849029 eV
energy without entropy = -383.84629062 energy(sigma->0) = -383.83442373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1471582E+01 (-0.1900118E+00)
number of electron 184.0000012 magnetization
augmentation part 6.1381682 magnetization
Broyden mixing:
rms(total) = 0.42673E+00 rms(broyden)= 0.42668E+00
rms(prec ) = 0.44601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.2603 1.0693 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21190.76264416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.95463225
PAW double counting = 17192.39007432 -17047.73029083
entropy T*S EENTRO = 0.03763117
eigenvalues EBANDS = -2318.84986523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.35690854 eV
energy without entropy = -382.39453971 energy(sigma->0) = -382.36945226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5344888E+00 (-0.1172887E+00)
number of electron 184.0000012 magnetization
augmentation part 6.1142234 magnetization
Broyden mixing:
rms(total) = 0.10698E+00 rms(broyden)= 0.10683E+00
rms(prec ) = 0.12747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
2.3225 1.0548 1.0548 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21273.04843893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.96983969
PAW double counting = 18836.40548114 -18692.02169308
entropy T*S EENTRO = 0.03089550
eigenvalues EBANDS = -2239.76205796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82241971 eV
energy without entropy = -381.85331521 energy(sigma->0) = -381.83271821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7461795E-01 (-0.1247506E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1041769 magnetization
Broyden mixing:
rms(total) = 0.90636E-01 rms(broyden)= 0.90581E-01
rms(prec ) = 0.10752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.2993 1.1681 0.9225 0.8635 0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21293.37570137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55661122
PAW double counting = 18942.33805085 -18797.93443160
entropy T*S EENTRO = 0.04653462
eigenvalues EBANDS = -2219.98241941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.74780176 eV
energy without entropy = -381.79433638 energy(sigma->0) = -381.76331330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2101198E-01 (-0.6877982E-02)
number of electron 184.0000012 magnetization
augmentation part 6.0975423 magnetization
Broyden mixing:
rms(total) = 0.84842E-01 rms(broyden)= 0.84660E-01
rms(prec ) = 0.10121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
2.1795 1.6471 1.0589 1.0589 0.5915 0.5915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21303.18690721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71168314
PAW double counting = 18937.16595987 -18792.72144815
entropy T*S EENTRO = 0.04573596
eigenvalues EBANDS = -2210.34536732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.72678978 eV
energy without entropy = -381.77252574 energy(sigma->0) = -381.74203510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2692986E-01 (-0.1033305E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1015040 magnetization
Broyden mixing:
rms(total) = 0.45573E-01 rms(broyden)= 0.45392E-01
rms(prec ) = 0.61256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.3979 2.3979 1.1189 1.1189 0.9381 0.5213 0.5213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21317.66887266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93074703
PAW double counting = 18913.26488945 -18768.76753404
entropy T*S EENTRO = 0.04954822
eigenvalues EBANDS = -2196.11219184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.69985992 eV
energy without entropy = -381.74940814 energy(sigma->0) = -381.71637599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1267680E-01 (-0.1037137E-01)
number of electron 184.0000012 magnetization
augmentation part 6.0965891 magnetization
Broyden mixing:
rms(total) = 0.76163E-01 rms(broyden)= 0.75997E-01
rms(prec ) = 0.88140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.5755 2.5755 1.0921 1.0921 0.9043 0.6753 0.6753 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21340.16503468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31293456
PAW double counting = 18910.35918215 -18765.80862804
entropy T*S EENTRO = 0.04722154
eigenvalues EBANDS = -2174.03641258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.68718312 eV
energy without entropy = -381.73440466 energy(sigma->0) = -381.70292363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1121134E-01 (-0.3652017E-02)
number of electron 184.0000012 magnetization
augmentation part 6.0973743 magnetization
Broyden mixing:
rms(total) = 0.35172E-01 rms(broyden)= 0.35085E-01
rms(prec ) = 0.42656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
2.5896 2.5896 1.0925 1.0925 0.9150 0.6028 0.6028 0.3980 0.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21350.61838264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47428055
PAW double counting = 18910.35333607 -18765.79055394
entropy T*S EENTRO = 0.04518696
eigenvalues EBANDS = -2163.74339271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.67597178 eV
energy without entropy = -381.72115874 energy(sigma->0) = -381.69103410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3634764E-02 (-0.7928423E-03)
number of electron 184.0000012 magnetization
augmentation part 6.0953285 magnetization
Broyden mixing:
rms(total) = 0.19311E-01 rms(broyden)= 0.19224E-01
rms(prec ) = 0.27378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
3.0037 2.5732 1.1280 1.1280 0.9087 0.8188 0.8188 0.5803 0.5803 0.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21354.62204637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50324405
PAW double counting = 18896.29521732 -18751.72926158
entropy T*S EENTRO = 0.04645046
eigenvalues EBANDS = -2159.77676435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.67960654 eV
energy without entropy = -381.72605700 energy(sigma->0) = -381.69509003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7191574E-02 (-0.4958601E-03)
number of electron 184.0000012 magnetization
augmentation part 6.0949553 magnetization
Broyden mixing:
rms(total) = 0.20611E-01 rms(broyden)= 0.20586E-01
rms(prec ) = 0.25259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
3.6039 2.5630 1.7626 1.2096 1.0188 1.0188 0.7698 0.7698 0.5384 0.5384
0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21365.62528718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60967751
PAW double counting = 18874.24667762 -18729.66702856
entropy T*S EENTRO = 0.04664812
eigenvalues EBANDS = -2148.90103955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.68679811 eV
energy without entropy = -381.73344624 energy(sigma->0) = -381.70234749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1160800E-01 (-0.4705766E-03)
number of electron 184.0000012 magnetization
augmentation part 6.0937297 magnetization
Broyden mixing:
rms(total) = 0.24432E-01 rms(broyden)= 0.24427E-01
rms(prec ) = 0.27109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
4.6203 2.4758 2.1840 1.3464 1.0657 1.0657 0.9459 0.7590 0.7590 0.5709
0.5709 0.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21376.29928886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69136931
PAW double counting = 18858.35967337 -18713.77760007
entropy T*S EENTRO = 0.04641622
eigenvalues EBANDS = -2138.32253001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.69840612 eV
energy without entropy = -381.74482234 energy(sigma->0) = -381.71387819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8638002E-02 (-0.4627528E-03)
number of electron 184.0000012 magnetization
augmentation part 6.0940906 magnetization
Broyden mixing:
rms(total) = 0.77260E-02 rms(broyden)= 0.76636E-02
rms(prec ) = 0.91810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
4.9352 2.3999 2.3999 1.0987 1.0987 1.1155 1.1155 0.8418 0.5666 0.5666
0.6615 0.6615 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21382.37212118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72530051
PAW double counting = 18856.54642858 -18711.96230165
entropy T*S EENTRO = 0.04449622
eigenvalues EBANDS = -2132.29240052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.70704412 eV
energy without entropy = -381.75154034 energy(sigma->0) = -381.72187620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5099857E-02 (-0.1139087E-03)
number of electron 184.0000012 magnetization
augmentation part 6.0946291 magnetization
Broyden mixing:
rms(total) = 0.84991E-02 rms(broyden)= 0.84822E-02
rms(prec ) = 0.96681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
5.1600 2.4877 2.4877 1.2241 1.2241 1.0695 1.0695 0.9025 0.8203 0.8203
0.5670 0.5670 0.6688 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21383.82970910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72685992
PAW double counting = 18859.73607094 -18715.15138063
entropy T*S EENTRO = 0.04432698
eigenvalues EBANDS = -2130.84186602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.71214398 eV
energy without entropy = -381.75647096 energy(sigma->0) = -381.72691964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4762192E-02 (-0.4184960E-04)
number of electron 184.0000012 magnetization
augmentation part 6.0945516 magnetization
Broyden mixing:
rms(total) = 0.47429E-02 rms(broyden)= 0.47415E-02
rms(prec ) = 0.57217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
5.9165 2.5479 2.3660 1.5813 1.5813 0.9851 0.9851 1.0092 1.0092 0.7669
0.7669 0.7155 0.5671 0.5671 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21384.99011077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72560395
PAW double counting = 18863.44749593 -18718.86204106
entropy T*S EENTRO = 0.04437571
eigenvalues EBANDS = -2129.68578386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.71690617 eV
energy without entropy = -381.76128188 energy(sigma->0) = -381.73169807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6888549E-02 (-0.6013681E-04)
number of electron 184.0000012 magnetization
augmentation part 6.0945179 magnetization
Broyden mixing:
rms(total) = 0.37215E-02 rms(broyden)= 0.37103E-02
rms(prec ) = 0.43561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
6.5047 2.9521 2.1184 2.0429 1.1970 1.1970 1.0193 1.0193 1.0146 1.0146
0.5671 0.5671 0.7842 0.7842 0.7073 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21386.29230934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71526983
PAW double counting = 18867.25391213 -18722.66550888
entropy T*S EENTRO = 0.04377300
eigenvalues EBANDS = -2128.38248538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.72379472 eV
energy without entropy = -381.76756772 energy(sigma->0) = -381.73838572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2937861E-02 (-0.1938220E-04)
number of electron 184.0000012 magnetization
augmentation part 6.0944921 magnetization
Broyden mixing:
rms(total) = 0.26049E-02 rms(broyden)= 0.26031E-02
rms(prec ) = 0.30009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
6.8574 3.1530 2.2113 1.9965 1.1389 1.1389 1.2153 1.2153 1.0398 1.0398
0.5672 0.5672 0.7247 0.7247 0.7468 0.7468 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21386.87348930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71135132
PAW double counting = 18867.45196194 -18722.86339009
entropy T*S EENTRO = 0.04337125
eigenvalues EBANDS = -2127.80009162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.72673258 eV
energy without entropy = -381.77010383 energy(sigma->0) = -381.74118966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1777662E-02 (-0.1064390E-04)
number of electron 184.0000012 magnetization
augmentation part 6.0943771 magnetization
Broyden mixing:
rms(total) = 0.19497E-02 rms(broyden)= 0.19476E-02
rms(prec ) = 0.23150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
7.2600 3.9833 2.4239 2.4239 1.2107 1.2107 1.0644 1.0644 1.1115 1.1115
1.0451 0.5670 0.5670 0.7811 0.7811 0.7524 0.7524 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21387.07740043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70861229
PAW double counting = 18867.91465158 -18723.32646362
entropy T*S EENTRO = 0.04313577
eigenvalues EBANDS = -2127.59459975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.72851024 eV
energy without entropy = -381.77164601 energy(sigma->0) = -381.74288883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2251632E-02 (-0.1274409E-04)
number of electron 184.0000012 magnetization
augmentation part 6.0942757 magnetization
Broyden mixing:
rms(total) = 0.16300E-02 rms(broyden)= 0.16283E-02
rms(prec ) = 0.18590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6074
7.6735 4.2931 2.4764 2.4764 1.3541 1.3541 1.1625 1.1625 1.0982 1.0982
0.9588 0.5671 0.5671 0.8356 0.8356 0.4034 0.7590 0.7590 0.7059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21387.31884615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70433063
PAW double counting = 18869.67882896 -18725.09069082
entropy T*S EENTRO = 0.04285478
eigenvalues EBANDS = -2127.35079319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73076188 eV
energy without entropy = -381.77361665 energy(sigma->0) = -381.74504680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7092650E-03 (-0.4673201E-05)
number of electron 184.0000012 magnetization
augmentation part 6.0942576 magnetization
Broyden mixing:
rms(total) = 0.18243E-02 rms(broyden)= 0.18237E-02
rms(prec ) = 0.20451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6243
8.0251 4.6833 2.5511 2.5511 1.5562 1.5562 1.0066 1.0066 1.1024 1.1024
0.9640 0.9640 0.9677 0.5670 0.5670 0.4034 0.7635 0.7635 0.6926 0.6926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21387.43891411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70440153
PAW double counting = 18869.04146365 -18724.45354278
entropy T*S EENTRO = 0.04259565
eigenvalues EBANDS = -2127.23102900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73147114 eV
energy without entropy = -381.77406679 energy(sigma->0) = -381.74566969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3981183E-03 (-0.1855254E-05)
number of electron 184.0000012 magnetization
augmentation part 6.0942289 magnetization
Broyden mixing:
rms(total) = 0.10055E-02 rms(broyden)= 0.10044E-02
rms(prec ) = 0.11562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6085
8.1786 4.7039 2.5277 2.5277 1.6184 1.6184 1.0358 1.0358 1.1300 1.1300
1.0311 1.0311 0.5671 0.5671 0.4034 0.9126 0.7114 0.7790 0.7790 0.7453
0.7453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21387.48874152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70396324
PAW double counting = 18868.47440094 -18723.88656123
entropy T*S EENTRO = 0.04243117
eigenvalues EBANDS = -2127.18091578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73186926 eV
energy without entropy = -381.77430043 energy(sigma->0) = -381.74601298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1441914E-03 (-0.1139687E-05)
number of electron 184.0000012 magnetization
augmentation part 6.0942122 magnetization
Broyden mixing:
rms(total) = 0.50295E-03 rms(broyden)= 0.50128E-03
rms(prec ) = 0.65219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6790
8.5117 5.3808 2.8415 2.5288 1.9069 1.9069 1.0835 1.0835 1.1664 1.1664
1.0990 1.0990 0.5671 0.5671 0.4034 0.9742 0.8459 0.8459 0.7732 0.7732
0.7072 0.7072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21387.51304868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70387354
PAW double counting = 18868.01581999 -18723.42804903
entropy T*S EENTRO = 0.04234244
eigenvalues EBANDS = -2127.15650564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73201345 eV
energy without entropy = -381.77435589 energy(sigma->0) = -381.74612760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2620831E-03 (-0.1623891E-05)
number of electron 184.0000012 magnetization
augmentation part 6.0942188 magnetization
Broyden mixing:
rms(total) = 0.37635E-03 rms(broyden)= 0.37528E-03
rms(prec ) = 0.48512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
9.0098 6.0042 3.2305 2.3658 2.0648 2.0648 1.0730 1.0730 1.1753 1.1753
1.1821 1.0134 1.0134 0.9320 0.9320 0.5671 0.5671 0.4034 0.7689 0.7689
0.7606 0.7606 0.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21387.55391398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70386203
PAW double counting = 18867.62702070 -18723.03931967
entropy T*S EENTRO = 0.04213190
eigenvalues EBANDS = -2127.11561044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73227553 eV
energy without entropy = -381.77440743 energy(sigma->0) = -381.74631950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7717350E-04 (-0.1345574E-05)
number of electron 184.0000012 magnetization
augmentation part 6.0942081 magnetization
Broyden mixing:
rms(total) = 0.35645E-03 rms(broyden)= 0.35541E-03
rms(prec ) = 0.41521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7311
9.2404 6.2263 3.5217 2.3451 2.3451 2.0889 1.0828 1.0828 1.1143 1.1143
1.2411 0.9704 0.9704 0.5671 0.5671 1.0316 1.0316 0.4034 0.7602 0.7602
0.9196 0.7709 0.7709 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21387.58042447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70422713
PAW double counting = 18867.63571087 -18723.04809708
entropy T*S EENTRO = 0.04200754
eigenvalues EBANDS = -2127.08933062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73235271 eV
energy without entropy = -381.77436025 energy(sigma->0) = -381.74635522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3739696E-04 (-0.2997299E-06)
number of electron 184.0000012 magnetization
augmentation part 6.0942131 magnetization
Broyden mixing:
rms(total) = 0.18527E-03 rms(broyden)= 0.18424E-03
rms(prec ) = 0.23371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7789
9.6948 6.5848 4.1192 2.4500 2.4500 1.6417 1.6417 1.1018 1.1018 1.3800
1.0348 1.0348 1.1154 1.1154 0.5671 0.5671 0.4034 0.9437 0.9437 0.7705
0.7705 0.8118 0.8118 0.7279 0.6901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21387.59506202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70449960
PAW double counting = 18867.78757681 -18723.19994630
entropy T*S EENTRO = 0.04193849
eigenvalues EBANDS = -2127.07495060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73239010 eV
energy without entropy = -381.77432859 energy(sigma->0) = -381.74636960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1743240E-04 (-0.2005769E-06)
number of electron 184.0000012 magnetization
augmentation part 6.0942171 magnetization
Broyden mixing:
rms(total) = 0.14597E-03 rms(broyden)= 0.14562E-03
rms(prec ) = 0.17718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8286
9.9075 7.3296 4.5181 2.6724 2.4139 2.0512 2.0512 1.0991 1.0991 1.1871
1.1871 1.1200 1.1200 0.9243 0.9243 0.5671 0.5671 0.4034 0.9693 0.8698
0.8698 0.7783 0.7783 0.7421 0.7421 0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21387.59517926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70428672
PAW double counting = 18867.65935716 -18723.07170854
entropy T*S EENTRO = 0.04187165
eigenvalues EBANDS = -2127.07458919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73240754 eV
energy without entropy = -381.77427918 energy(sigma->0) = -381.74636475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1362089E-04 (-0.2523109E-06)
number of electron 184.0000012 magnetization
augmentation part 6.0942256 magnetization
Broyden mixing:
rms(total) = 0.14064E-03 rms(broyden)= 0.14032E-03
rms(prec ) = 0.15805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8118
10.0609 7.5958 4.5882 2.5533 2.5533 2.1052 1.9308 1.3101 1.3101 1.1012
1.1012 0.9621 0.9621 1.0967 1.0967 0.5671 0.5671 0.4034 0.9609 0.8778
0.8778 0.7788 0.7788 0.7143 0.7143 0.6752 0.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21387.58998793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70418512
PAW double counting = 18867.79721920 -18723.20954117
entropy T*S EENTRO = 0.04181653
eigenvalues EBANDS = -2127.07966684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73242116 eV
energy without entropy = -381.77423769 energy(sigma->0) = -381.74636000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4110059E-05 (-0.1248404E-06)
number of electron 184.0000012 magnetization
augmentation part 6.0942256 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15026.36184833
-Hartree energ DENC = -21387.58953414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70419109
PAW double counting = 18867.84552394 -18723.25783963
entropy T*S EENTRO = 0.04179810
eigenvalues EBANDS = -2127.08011856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.73242527 eV
energy without entropy = -381.77422337 energy(sigma->0) = -381.74635797
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.4671 2 -57.3329 3 -57.9071 4 -57.6717 5 -57.5677
6 -58.0855 7 -92.9247 8 -93.4213 9 -92.8638 10 -92.8937
11 -92.7593 12 -93.1638 13 -93.6653 14 -93.2133 15 -92.8093
16 -92.9582 17 -79.2614 18 -79.4943 19 -80.3671 20 -80.1753
21 -79.5756 22 -79.9183 23 -80.5242 24 -80.3129 25 -71.8791
26 -72.2823 27 -72.1316 28 -72.0371 29 -72.5253 30 -72.2745
31 -41.6142 32 -41.5112 33 -43.3171 34 -41.1341 35 -41.0913
36 -41.1934 37 -41.7049 38 -41.7393 39 -41.6699 40 -44.6676
41 -44.6212 42 -39.5299 43 -39.7378 44 -39.6877 45 -40.0002
46 -39.5837 47 -39.8180 48 -42.9623 49 -42.9827 50 -41.5719
51 -42.5148 52 -41.8870 53 -41.8124 54 -43.5319 55 -41.4505
56 -41.1866 57 -41.1988 58 -41.8468 59 -41.8633 60 -41.7889
61 -44.8583 62 -44.7949 63 -39.8659 64 -39.9362 65 -39.8321
66 -39.7688 67 -39.8586 68 -39.8937 69 -43.2333 70 -43.2035
71 -43.0074 72 -43.0428
E-fermi : -5.2082 XC(G=0): -1.0231 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0967 2.00000
2 -24.9388 2.00000
3 -24.5654 2.00000
4 -24.3837 2.00000
5 -24.2283 2.00000
6 -23.9191 2.00000
7 -23.6741 2.00000
8 -23.3853 2.00000
9 -20.7220 2.00000
10 -20.4936 2.00000
11 -20.4296 2.00000
12 -20.1040 2.00000
13 -19.6353 2.00000
14 -19.1712 2.00000
15 -17.4333 2.00000
16 -17.1556 2.00000
17 -16.9187 2.00000
18 -16.6179 2.00000
19 -16.3449 2.00000
20 -16.1906 2.00000
21 -13.7639 2.00000
22 -13.5121 2.00000
23 -13.4582 2.00000
24 -13.1207 2.00000
25 -12.8802 2.00000
26 -12.7140 2.00000
27 -12.5768 2.00000
28 -12.4374 2.00000
29 -12.2869 2.00000
30 -11.9983 2.00000
31 -11.7587 2.00000
32 -11.6487 2.00000
33 -11.4242 2.00000
34 -11.4141 2.00000
35 -11.3539 2.00000
36 -10.6883 2.00000
37 -10.6342 2.00000
38 -10.4245 2.00000
39 -10.2480 2.00000
40 -10.0929 2.00000
41 -10.0817 2.00000
42 -9.9135 2.00000
43 -9.8581 2.00000
44 -9.8428 2.00000
45 -9.7179 2.00000
46 -9.6590 2.00000
47 -9.5806 2.00000
48 -9.5556 2.00000
49 -9.4824 2.00000
50 -9.3227 2.00000
51 -9.2994 2.00000
52 -9.1031 2.00000
53 -9.0499 2.00000
54 -9.0161 2.00000
55 -8.9046 2.00000
56 -8.9004 2.00000
57 -8.8394 2.00000
58 -8.7227 2.00000
59 -8.5997 2.00000
60 -8.5004 2.00000
61 -8.4306 2.00000
62 -8.2397 2.00000
63 -8.2212 2.00000
64 -8.1687 2.00000
65 -7.9835 2.00000
66 -7.9582 2.00000
67 -7.9272 2.00000
68 -7.7613 2.00000
69 -7.7563 2.00000
70 -7.7177 2.00000
71 -7.5360 2.00000
72 -7.4908 2.00000
73 -7.3519 2.00000
74 -7.2956 2.00000
75 -7.2310 2.00000
76 -7.1096 2.00000
77 -7.0826 2.00000
78 -6.9237 2.00000
79 -6.9060 2.00000
80 -6.8215 2.00000
81 -6.8063 2.00000
82 -6.6307 2.00000
83 -6.5708 2.00000
84 -6.4182 2.00000
85 -6.1878 2.00000
86 -5.9430 2.00000
87 -5.8331 2.00009
88 -5.6567 2.00677
89 -5.6416 2.00899
90 -5.4098 2.05185
91 -5.3816 2.01057
92 -5.3488 1.92173
93 -0.8569 -0.00000
94 -0.7194 -0.00000
95 -0.4848 -0.00000
96 -0.3291 -0.00000
97 -0.2450 -0.00000
98 -0.1605 -0.00000
99 -0.1061 -0.00000
100 -0.0016 -0.00000
101 0.1252 0.00000
102 0.1807 0.00000
103 0.2131 0.00000
104 0.3254 0.00000
105 0.3719 0.00000
106 0.3912 0.00000
107 0.4708 0.00000
108 0.4957 0.00000
109 0.5051 0.00000
110 0.5848 0.00000
111 0.5950 0.00000
112 0.6637 0.00000
113 0.6997 0.00000
114 0.7055 0.00000
115 0.7649 0.00000
116 0.7818 0.00000
117 0.8037 0.00000
118 0.8293 0.00000
119 0.8475 0.00000
120 0.8932 0.00000
121 0.9020 0.00000
122 0.9125 0.00000
123 0.9827 0.00000
124 1.0045 0.00000
125 1.0489 0.00000
126 1.0656 0.00000
127 1.0851 0.00000
128 1.1003 0.00000
129 1.1429 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
10.173 13.527 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.527 17.987 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.310 0.001 -0.003 8.434 -0.003 0.005
0.003 0.004 0.001 -4.307 0.001 -0.003 8.429 -0.002
-0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.002 8.422
-0.004 -0.005 8.434 -0.003 0.005 -18.637 0.005 -0.010
-0.010 -0.013 -0.003 8.429 -0.002 0.005 -18.629 0.003
0.003 0.004 0.005 -0.002 8.422 -0.010 0.003 -18.614
total augmentation occupancy for first ion, spin component: 1
7.283 -3.090 0.096 0.197 -0.031 0.014 0.031 -0.005
-3.090 1.339 -0.072 -0.156 0.032 -0.008 -0.017 0.003
0.096 -0.072 1.592 -0.001 -0.006 0.138 -0.003 0.006
0.197 -0.156 -0.001 1.588 0.003 -0.003 0.131 -0.001
-0.031 0.032 -0.006 0.003 1.609 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4661.54118 4520.23885 5844.56919 610.33499 -507.14312 1175.10435
Hartree 6645.21028 6643.42732 8098.94199 560.85987 -437.68757 1156.91596
E(xc) -722.98796 -723.49273 -723.44502 0.06746 -0.37827 -0.18059
Local -13291.80042-13156.73317-15917.24492 -1173.02165 925.04083 -2335.82104
n-local -62.84896 -59.70598 -59.49833 -1.86545 1.74636 -2.08166
augment 10.55850 10.14974 9.69473 -0.18529 1.29854 -0.00924
Kinetic 2741.68799 2739.44941 2719.68436 8.01434 17.72987 8.20371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8766373 -13.9038021 -14.5352586 4.2042741 0.6066341 2.1314776
in kB -1.0461572 -2.4751507 -2.5875624 0.7484436 0.1079928 0.3794450
external PRESSURE = -2.0362901 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.105E+03 -.314E+02 -.107E+03 -.104E+03 0.301E+02 0.103E+03 -.113E+01 0.129E+01 0.325E+01 -.705E-04 0.481E-04 -.388E-05
0.633E+02 0.185E+03 0.271E+02 -.629E+02 -.182E+03 -.267E+02 -.377E+00 -.312E+01 -.344E+00 -.960E-04 -.415E-04 -.398E-05
0.158E+03 0.113E+03 0.257E+02 -.157E+03 -.110E+03 -.255E+02 -.175E+01 -.262E+01 -.257E+00 -.170E-03 -.443E-04 -.827E-05
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0.717E+02 -.721E+02 -.130E+03 -.689E+02 0.740E+02 0.130E+03 -.420E+01 -.291E+01 -.829E+00 0.146E-03 0.575E-04 0.354E-03
0.524E+02 -.151E+03 -.612E+02 -.504E+02 0.149E+03 0.600E+02 -.192E+01 0.169E+01 0.113E+01 0.433E-04 -.827E-04 -.244E-04
0.914E+02 0.571E+02 0.235E+00 -.935E+02 -.586E+02 -.146E+01 0.213E+01 0.159E+01 0.129E+01 -.713E-04 0.167E-04 -.370E-04
0.122E+03 0.236E+02 -.192E+02 -.122E+03 -.264E+02 0.211E+02 0.828E-01 0.273E+01 -.185E+01 -.111E-03 0.137E-03 0.372E-04
-.462E+01 -.159E+03 0.150E+02 0.545E+01 0.161E+03 -.176E+02 -.139E+01 -.186E+01 0.245E+01 0.159E-03 0.356E-03 -.128E-03
-.678E+02 0.102E+03 0.804E+02 0.680E+02 -.102E+03 -.801E+02 0.281E+00 0.106E+01 0.429E+00 0.287E-03 0.568E-03 0.207E-04
0.192E+02 0.164E+03 -.879E+02 -.195E+02 -.166E+03 0.883E+02 0.210E+00 0.187E+01 -.659E+00 0.248E-04 -.147E-03 0.299E-03
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-.407E+02 -.943E+02 -.508E+02 0.398E+02 0.940E+02 0.534E+02 0.102E+01 0.347E+00 -.258E+01 0.776E-04 -.966E-04 -.333E-04
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0.455E+02 0.106E+03 0.916E+02 -.474E+02 -.106E+03 -.932E+02 0.181E+01 0.176E-03 0.114E+01 -.261E-03 0.261E-03 0.381E-03
0.669E+02 0.116E+03 -.988E+02 -.686E+02 -.116E+03 0.101E+03 0.126E+01 -.214E+00 -.320E+01 0.212E-03 0.351E-04 0.132E-02
-.735E+02 -.576E+02 0.268E+03 0.109E+03 0.532E+02 -.279E+03 -.357E+02 0.438E+01 0.108E+02 -.526E-04 0.158E-03 0.108E-03
0.946E+02 -.627E+02 -.112E+03 -.102E+03 0.608E+02 0.130E+03 0.684E+01 0.198E+01 -.179E+02 0.164E-03 0.130E-03 -.139E-03
0.720E+02 -.116E+03 0.243E+03 -.380E+02 0.108E+03 -.241E+03 -.341E+02 0.774E+01 -.197E+01 -.707E-04 0.977E-04 -.170E-04
0.242E+03 -.228E+03 -.543E+02 -.227E+03 0.261E+03 0.464E+02 -.158E+02 -.332E+02 0.789E+01 -.140E-03 0.257E-03 0.641E-04
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-.311E+03 -.183E+03 -.200E+02 0.338E+03 0.170E+03 -.422E+01 -.267E+02 0.129E+02 0.241E+02 0.128E-03 -.189E-03 -.106E-03
0.173E+01 0.698E+02 -.285E+02 -.220E+01 -.707E+02 0.310E+02 0.321E+00 0.697E+00 -.263E+01 0.196E-03 0.337E-03 0.337E-05
0.996E+02 0.426E+02 -.209E+03 -.987E+02 -.582E+02 0.213E+03 -.790E+00 0.156E+02 -.398E+01 0.224E-03 -.162E-03 0.295E-04
-.134E+02 -.152E+03 0.124E+03 -.317E+00 0.157E+03 -.144E+03 0.182E+02 -.569E+01 0.209E+02 -.102E-03 0.562E-03 -.194E-03
-.472E+02 0.130E+03 0.247E+01 0.459E+02 -.130E+03 -.180E+01 0.150E+01 0.756E+00 0.990E-01 0.649E-04 0.616E-03 0.142E-02
-.797E+02 0.841E+02 -.213E+03 0.680E+02 -.891E+02 0.217E+03 0.122E+02 0.510E+01 -.396E+01 0.178E-03 -.131E-03 0.148E-02
-.746E+02 0.185E+03 0.104E+03 0.600E+02 -.187E+03 -.110E+03 0.145E+02 0.174E+01 0.668E+01 0.145E-03 0.230E-03 0.506E-03
0.453E+02 0.279E+02 -.722E+02 -.469E+02 -.306E+02 0.764E+02 0.160E+01 0.271E+01 -.422E+01 -.221E-04 0.199E-04 -.229E-04
0.104E+02 -.741E+02 -.427E+02 -.922E+01 0.790E+02 0.445E+02 -.119E+01 -.484E+01 -.178E+01 -.247E-04 0.450E-06 -.144E-04
0.462E+02 -.486E+02 0.776E+02 -.522E+02 0.522E+02 -.815E+02 0.604E+01 -.358E+01 0.389E+01 -.171E-04 0.144E-04 0.196E-04
0.281E+02 0.638E+02 -.495E+02 -.288E+02 -.662E+02 0.544E+02 0.728E+00 0.233E+01 -.481E+01 -.101E-04 -.400E-05 -.387E-04
-.344E+02 0.608E+02 0.339E+02 0.391E+02 -.627E+02 -.359E+02 -.465E+01 0.191E+01 0.196E+01 -.481E-04 -.486E-05 0.183E-04
0.508E+02 0.586E+02 0.413E+02 -.547E+02 -.603E+02 -.446E+02 0.386E+01 0.169E+01 0.328E+01 0.591E-05 -.543E-05 0.256E-04
0.729E+02 0.143E+02 0.470E+02 -.767E+02 -.138E+02 -.506E+02 0.388E+01 -.562E+00 0.366E+01 -.294E-04 -.116E-04 0.204E-05
0.578E+02 0.405E+02 -.475E+02 -.601E+02 -.422E+02 0.520E+02 0.227E+01 0.176E+01 -.449E+01 -.287E-04 -.718E-05 -.402E-05
0.429E+01 0.679E+02 0.277E+02 -.107E+01 -.719E+02 -.294E+02 -.324E+01 0.395E+01 0.173E+01 -.363E-04 -.837E-05 0.245E-05
0.659E+02 -.590E+02 0.936E+02 -.705E+02 0.628E+02 -.992E+02 0.459E+01 -.386E+01 0.565E+01 0.173E-05 -.357E-05 0.293E-04
0.114E+03 0.901E+00 -.447E+02 -.122E+03 -.281E+01 0.480E+02 0.735E+01 0.191E+01 -.331E+01 0.750E-04 0.373E-04 -.326E-04
-.378E+01 -.347E+02 0.517E+02 0.459E+01 0.356E+02 -.547E+02 -.121E+01 -.915E+00 0.293E+01 0.655E-04 0.446E-04 0.636E-04
0.110E+02 -.632E+02 -.305E+02 -.109E+02 0.655E+02 0.324E+02 0.283E-01 -.240E+01 -.189E+01 0.523E-04 0.172E-04 -.375E-04
-.120E+02 0.311E+02 -.107E+02 0.134E+02 -.321E+02 0.120E+02 -.166E+01 0.146E+01 -.173E+01 0.192E-04 0.651E-04 0.747E-04
-.732E+01 0.287E+02 0.549E+02 0.755E+01 -.300E+02 -.581E+02 -.490E+00 0.104E+01 0.296E+01 -.517E-06 0.884E-04 0.398E-04
0.278E+02 0.607E+02 -.300E+01 -.297E+02 -.628E+02 0.191E+01 0.190E+01 0.202E+01 0.128E+01 0.173E-04 -.532E-05 0.375E-04
-.157E+02 0.429E+02 -.329E+02 0.182E+02 -.443E+02 0.341E+02 -.250E+01 0.139E+01 -.117E+01 0.482E-04 -.186E-04 0.753E-04
0.867E+02 -.201E+02 -.261E+02 -.935E+02 0.225E+02 0.248E+02 0.672E+01 -.236E+01 0.126E+01 0.505E-04 -.172E-04 -.144E-05
-.185E+02 -.444E+02 -.786E+02 0.219E+02 0.488E+02 0.832E+02 -.341E+01 -.433E+01 -.463E+01 0.556E-04 -.296E-04 0.512E-06
-.482E+02 -.218E+02 0.360E+02 0.491E+02 0.226E+02 -.364E+02 -.432E+01 -.257E+00 0.975E+00 -.226E-03 0.477E-04 0.900E-04
0.808E+01 -.616E+02 -.567E+02 -.851E+01 0.644E+02 0.621E+02 0.942E+00 -.281E+01 -.588E+01 0.715E-04 -.682E-04 -.240E-03
-.199E+02 -.117E+02 -.853E+02 0.191E+02 0.117E+02 0.903E+02 0.130E+01 0.859E-01 -.506E+01 0.172E-04 -.468E-04 0.347E-04
-.974E+02 0.148E+02 -.698E+01 0.103E+03 -.162E+02 0.634E+01 -.507E+01 0.171E+01 0.787E+00 0.157E-05 -.128E-04 0.437E-04
-.378E+02 -.571E+02 0.835E+02 0.408E+02 0.630E+02 -.869E+02 -.320E+01 -.611E+01 0.372E+01 0.412E-04 0.619E-04 0.391E-04
0.119E+02 -.113E+02 -.845E+02 -.120E+02 0.110E+02 0.894E+02 0.410E+00 0.424E+00 -.527E+01 0.520E-04 -.421E-04 0.995E-04
0.312E+02 0.324E+02 -.666E+01 -.332E+02 -.353E+02 0.588E+01 0.973E+00 0.422E+01 0.150E+01 0.236E-04 0.107E-04 0.107E-03
0.486E+02 -.552E+02 -.362E+01 -.513E+02 0.578E+02 0.223E+01 0.300E+01 -.352E+01 0.186E+01 0.350E-04 0.108E-04 0.437E-04
0.111E+02 -.823E+02 0.143E+02 -.112E+02 0.871E+02 -.164E+02 0.189E+00 -.490E+01 0.213E+01 0.163E-04 -.905E-04 0.117E-04
0.396E+01 -.367E+02 -.731E+02 -.373E+01 0.373E+02 0.784E+02 -.205E+00 -.593E+00 -.532E+01 0.105E-04 -.475E-04 -.468E-04
0.621E+02 -.158E+02 0.450E+00 -.668E+02 0.135E+02 -.157E+01 0.478E+01 0.227E+01 0.110E+01 0.576E-04 -.117E-04 0.710E-05
-.352E+02 -.885E+02 0.882E+02 0.372E+02 0.948E+02 -.934E+02 -.199E+01 -.626E+01 0.513E+01 0.657E-06 -.618E-04 0.463E-04
-.370E+02 -.895E+02 -.733E+02 0.373E+02 0.955E+02 0.794E+02 -.246E+00 -.590E+01 -.596E+01 -.675E-05 -.100E-03 -.620E-04
-.472E+02 0.149E+02 0.525E+02 0.478E+02 -.150E+02 -.552E+02 -.656E+00 0.114E+00 0.293E+01 0.110E-03 0.131E-03 0.369E-04
-.731E+02 0.268E+02 -.189E+02 0.756E+02 -.277E+02 0.207E+02 -.248E+01 0.804E+00 -.172E+01 0.924E-04 0.349E-04 0.238E-03
0.356E+02 0.460E+02 0.776E+00 -.382E+02 -.474E+02 0.211E+00 0.263E+01 0.133E+01 -.971E+00 -.117E-03 0.178E-04 0.184E-03
0.494E+01 0.194E+01 0.537E+02 -.547E+01 -.214E+00 -.561E+02 0.545E+00 -.178E+01 0.246E+01 -.422E-04 0.148E-03 -.218E-04
0.329E+02 -.206E+01 -.303E+02 -.352E+02 0.407E+01 0.305E+02 0.233E+01 -.202E+01 -.280E+00 0.100E-03 -.489E-05 0.238E-03
0.164E+02 0.587E+02 -.253E+02 -.174E+02 -.614E+02 0.256E+02 0.110E+01 0.283E+01 -.346E+00 0.509E-04 0.166E-04 0.295E-03
-.283E+02 -.567E+02 -.579E+02 0.295E+02 0.635E+02 0.598E+02 -.114E+01 -.688E+01 -.186E+01 0.513E-04 -.314E-04 0.196E-03
-.768E+02 0.577E+02 -.471E+02 0.823E+02 -.617E+02 0.487E+02 -.560E+01 0.410E+01 -.168E+01 0.355E-04 0.286E-05 0.212E-03
-.717E+02 0.112E+02 0.647E+02 0.770E+02 -.954E+01 -.695E+02 -.521E+01 -.164E+01 0.472E+01 0.328E-04 0.590E-04 0.404E-04
-.362E+02 0.838E+02 -.328E+02 0.382E+02 -.893E+02 0.372E+02 -.199E+01 0.542E+01 -.436E+01 0.114E-04 0.381E-04 0.133E-03
-----------------------------------------------------------------------------------------------
0.268E+02 -.478E+02 -.357E+02 -.277E-12 0.384E-12 0.554E-12 -.269E+02 0.478E+02 0.356E+02 0.297E-02 0.459E-02 0.935E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.59407 10.52384 5.00293 -0.036726 -0.016526 -0.026543
8.15798 7.91454 4.28140 -0.020906 -0.019364 -0.015828
4.25307 9.09748 3.52647 -0.030444 -0.026773 -0.017806
19.40806 12.84434 7.18229 0.403703 0.201298 0.198211
16.74434 11.72266 7.61221 -1.365908 -1.100106 -1.015098
17.71470 15.53362 7.18056 0.074231 -0.056782 -0.020403
8.20361 9.77948 4.37560 0.106213 0.016474 0.068782
5.19642 10.69269 3.79136 0.032573 -0.055524 0.070125
10.93363 10.76874 5.50623 -0.557642 -0.152362 -0.126249
13.41852 9.39046 5.29154 0.469159 1.417820 0.748289
11.36237 8.39923 7.40826 -0.158801 -0.163592 -0.243970
18.25213 11.58029 6.58460 -0.500568 -0.126972 -0.654669
19.17051 14.55393 6.49742 0.076658 0.011681 0.001813
18.95061 8.45328 6.42198 0.078833 -0.090226 -0.423709
16.99421 6.43589 5.35937 -0.131503 -0.214479 -0.432739
16.84116 7.35371 8.29549 -0.349283 -0.295073 -0.754386
8.58389 10.41266 2.89690 -0.042244 0.027738 -0.054579
9.38137 10.21779 5.44775 -0.280757 0.022576 0.054979
5.92930 11.22656 2.38446 -0.074360 0.056163 -0.112936
4.13381 11.90115 4.21311 -0.143962 0.083805 0.028289
17.85096 11.72518 4.95849 0.313659 0.163428 0.442602
18.71051 10.02232 6.82420 0.319536 0.034262 0.113631
19.01094 14.31370 4.84587 0.070500 0.032063 0.083247
20.58000 15.40671 6.72431 0.033644 0.130680 -0.147559
11.90376 9.45063 6.11957 -0.152385 -0.200456 -0.172482
10.50016 9.16815 8.69123 0.099231 -0.025029 -0.071697
13.57535 11.20631 5.02524 4.513955 -1.417012 0.144297
17.57246 7.41811 6.67130 0.146473 0.397338 0.773237
17.91122 7.72811 9.56177 0.518523 0.061547 0.431512
18.02473 5.16894 4.77382 -0.170455 0.227648 0.059988
6.25085 9.95001 5.88047 -0.013502 0.008202 0.010802
6.84152 11.53782 5.36419 -0.011777 -0.004933 -0.003707
7.83006 10.84486 2.44262 0.023077 -0.025112 0.014048
8.00087 7.44854 5.26460 -0.012409 0.008789 0.038466
9.10858 7.53045 3.88067 -0.002762 0.023869 -0.009236
7.35480 7.57683 3.60873 -0.000909 -0.022850 -0.010600
3.45697 9.22353 2.77585 0.007552 -0.016119 0.005803
3.78486 8.74740 4.46119 0.012257 0.015861 -0.023099
4.92145 8.29635 3.17540 -0.010169 0.010737 -0.002543
5.36697 11.67497 1.73012 0.058640 -0.043999 0.068667
3.28082 11.64814 4.59884 0.040996 0.002392 -0.017919
11.42139 11.15726 4.16560 -0.396428 -0.019208 -0.108588
10.93771 11.93755 6.44059 0.048857 -0.041429 0.001965
14.34967 8.59486 6.22289 -0.184775 0.422165 -0.437858
13.61818 8.87696 3.92061 -0.263728 -0.312630 -0.236738
10.42523 7.40371 6.80135 0.010552 -0.037009 0.191345
12.57697 7.73519 7.97230 -0.061317 0.048115 -0.006806
9.56106 9.51128 8.50861 -0.086844 0.008150 -0.005860
10.98321 9.79130 9.33336 0.039950 0.011256 0.037027
14.72406 11.26557 4.80339 -3.406345 0.451243 0.623042
13.44602 11.63379 5.96857 0.504594 -0.040074 -0.454597
19.14134 12.83074 8.25795 0.485768 0.143563 -0.078029
20.43982 12.50889 7.02242 0.280235 0.256109 0.146080
18.26640 12.50217 4.51234 -0.237983 -0.214256 0.287235
16.68185 11.64291 8.71438 0.340700 0.180664 -0.411006
16.49083 10.66840 7.19936 -1.028249 1.262168 0.724101
16.05708 12.51655 7.19561 0.285392 -0.869049 0.469563
17.69047 16.54314 6.73629 0.037278 -0.051225 0.012243
17.77288 15.65199 8.27484 0.024393 -0.014480 -0.027167
16.74698 15.06038 6.95339 0.063728 -0.052062 -0.011795
19.24426 15.05727 4.26959 -0.002728 0.052987 -0.060612
20.58001 16.08103 7.41635 0.035009 0.151114 0.081747
19.27792 8.36468 4.95415 0.003042 -0.052679 0.176186
20.12461 8.05409 7.23880 0.057395 -0.161965 0.048288
15.73864 5.79924 5.85095 0.003244 -0.004495 0.016294
16.74301 7.29940 4.16562 0.012421 -0.045714 0.048521
15.73028 8.34274 8.42775 0.041273 -0.012429 -0.051451
16.31884 5.95765 8.45953 0.069804 0.120010 0.014610
18.08014 8.69812 9.81523 -0.005861 -0.013060 0.037382
18.71768 7.14772 9.79166 -0.108235 0.073507 -0.042105
18.76835 5.40344 4.12271 0.064067 0.006406 -0.053460
18.31385 4.41866 5.39252 0.042847 -0.126776 0.071415
-----------------------------------------------------------------------------------
total drift: -0.002897 -0.002746 -0.027437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.7324252670 eV
energy without entropy= -381.7742233700 energy(sigma->0) = -381.74635797
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.495 0.013 2.180
2 0.672 1.505 0.017 2.194
3 0.672 1.503 0.017 2.192
4 0.675 1.515 0.014 2.204
5 0.668 1.483 0.016 2.167
6 0.671 1.499 0.017 2.187
7 0.667 0.963 0.335 1.965
8 0.673 0.963 0.321 1.956
9 0.682 0.966 0.271 1.919
10 0.684 0.955 0.212 1.851
11 0.679 0.981 0.235 1.894
12 0.669 0.982 0.353 2.004
13 0.671 0.957 0.318 1.947
14 0.673 0.964 0.276 1.913
15 0.679 0.983 0.239 1.900
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.237 2.973 0.005 4.215
19 1.242 2.952 0.010 4.204
20 1.245 2.946 0.010 4.201
21 1.244 2.933 0.010 4.187
22 1.233 2.987 0.004 4.224
23 1.242 2.951 0.010 4.204
24 1.245 2.947 0.011 4.203
25 0.974 2.205 0.006 3.186
26 0.964 2.233 0.014 3.211
27 1.003 2.071 0.014 3.088
28 0.975 2.191 0.006 3.171
29 0.962 2.247 0.014 3.222
30 0.965 2.231 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.146 0.001 0.000 0.147
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.131 0.002 0.000 0.134
51 0.157 0.004 0.000 0.161
52 0.158 0.002 0.000 0.160
53 0.159 0.002 0.000 0.162
54 0.147 0.006 0.000 0.153
55 0.159 0.002 0.000 0.161
56 0.151 0.002 0.000 0.153
57 0.155 0.002 0.000 0.157
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.62 3.03 91.75
total amount of memory used by VASP MPI-rank0 562994. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7962. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 701.128
User time (sec): 629.992
System time (sec): 71.136
Elapsed time (sec): 704.352
Maximum memory used (kb): 1306764.
Average memory used (kb): N/A
Minor page faults: 381955
Major page faults: 0
Voluntary context switches: 12785