iterations/neb0_image03_iter3_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 08:27:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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 = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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 F 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
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.64 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.849 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.350 0.657 0.520- 76 1.55 78 1.63 43 1.64 74 1.69
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.100 0.541 0.822- 48 1.58 16 2.36 36 2.38 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.434- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.659 0.741- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.350 0.592 0.522- 26 1.64 11 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.597 0.754- 63 0.94 17 1.58
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.851 0.595 0.523- 66 0.98 5 1.64
52 0.615 0.589 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.039 0.624 0.729- 48 0.94
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.524- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.733 0.642- 74 1.22
74 0.467 0.685 0.634- 73 1.22 42 1.68 11 1.69
75 0.803 0.674 0.721- 42 1.61
76 0.361 0.681 0.389- 11 1.55
77 0.556 0.681 0.876- 42 1.60
78 0.145 0.668 0.550- 11 1.63
79 0.427 0.793 0.666-
80 0.567 0.762 0.540-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848239980 0.307019430 0.063122360
0.848651210 0.385118360 0.444543170
0.098083630 0.306956550 0.193016290
0.098480830 0.383087830 0.317973000
0.855425430 0.541333470 0.436115040
0.103256060 0.537256510 0.307445690
0.848538040 0.458223930 0.065590430
0.844579070 0.229159660 0.442068350
0.099070900 0.458256680 0.192774290
0.094545260 0.228493020 0.314095370
0.349640490 0.656548240 0.520350630
0.848293720 0.307584130 0.564402670
0.849194760 0.383482010 0.938935690
0.098226850 0.307985540 0.693589350
0.099374530 0.386111670 0.812341990
0.850666040 0.536867450 0.949724280
0.099640740 0.541220520 0.821588710
0.850195450 0.464036110 0.562190200
0.844570400 0.228415570 0.942743000
0.099448530 0.464654750 0.692254220
0.094608290 0.229297920 0.815018070
0.348071390 0.306994130 0.063179690
0.348943410 0.384728950 0.444099310
0.598212900 0.306998950 0.192838530
0.599059890 0.383171200 0.317742800
0.353748490 0.539144360 0.434015780
0.605503660 0.538646780 0.309040340
0.350141740 0.458087930 0.066495220
0.344612590 0.228983310 0.442017850
0.600191910 0.458965290 0.194626390
0.594619650 0.228511410 0.313934720
0.348105300 0.307350090 0.564384910
0.349239810 0.383493820 0.939213970
0.598178650 0.307745510 0.693344290
0.599223460 0.385632480 0.812408150
0.349291290 0.536680830 0.951086810
0.598104190 0.539662630 0.822667370
0.349752000 0.463178560 0.562805100
0.344520870 0.228403910 0.942830790
0.600096070 0.463939690 0.692019010
0.594512540 0.229175730 0.815018250
0.600795010 0.659492460 0.740581080
0.349777090 0.591798140 0.521886530
0.112030070 0.589540860 0.211663260
0.333647050 0.177743100 0.541259610
0.083505590 0.176828550 0.216044150
0.361270320 0.588857930 0.046151700
0.111634390 0.596593860 0.753985040
0.333550580 0.176817430 0.041089430
0.083762680 0.178441840 0.714705280
0.850690660 0.594505580 0.522780560
0.615096200 0.589257140 0.209271190
0.833601630 0.178013320 0.541563170
0.583774690 0.176844760 0.215880760
0.862003270 0.589381640 0.044130880
0.592577260 0.594752280 0.742900480
0.833749800 0.176839410 0.041039010
0.583617400 0.178276200 0.714853090
0.012122520 0.593445980 0.151567620
0.932848160 0.174739220 0.601767780
0.182475140 0.173309940 0.155863990
0.261700460 0.593434520 0.106451250
0.038942420 0.624348440 0.729397960
0.932613370 0.173418590 0.101369780
0.183128980 0.174956780 0.654672960
0.943224570 0.621039260 0.523688430
0.513247930 0.593584840 0.150931290
0.432752330 0.174451610 0.601537530
0.682668790 0.173367790 0.155602590
0.762362060 0.593378360 0.105018440
0.432580860 0.173342380 0.101248840
0.682929650 0.174918400 0.654723530
0.454266380 0.733496530 0.642042710
0.466670820 0.685493160 0.633576160
0.803153840 0.674297780 0.721372800
0.361381290 0.680961910 0.388981650
0.556373440 0.680786750 0.875621330
0.144734090 0.668470070 0.550046550
0.426669460 0.792707600 0.665726060
0.567252410 0.761895030 0.539604780
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
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84823998 0.30701943 0.06312236
0.84865121 0.38511836 0.44454317
0.09808363 0.30695655 0.19301629
0.09848083 0.38308783 0.31797300
0.85542543 0.54133347 0.43611504
0.10325606 0.53725651 0.30744569
0.84853804 0.45822393 0.06559043
0.84457907 0.22915966 0.44206835
0.09907090 0.45825668 0.19277429
0.09454526 0.22849302 0.31409537
0.34964049 0.65654824 0.52035063
0.84829372 0.30758413 0.56440267
0.84919476 0.38348201 0.93893569
0.09822685 0.30798554 0.69358935
0.09937453 0.38611167 0.81234199
0.85066604 0.53686745 0.94972428
0.09964074 0.54122052 0.82158871
0.85019545 0.46403611 0.56219020
0.84457040 0.22841557 0.94274300
0.09944853 0.46465475 0.69225422
0.09460829 0.22929792 0.81501807
0.34807139 0.30699413 0.06317969
0.34894341 0.38472895 0.44409931
0.59821290 0.30699895 0.19283853
0.59905989 0.38317120 0.31774280
0.35374849 0.53914436 0.43401578
0.60550366 0.53864678 0.30904034
0.35014174 0.45808793 0.06649522
0.34461259 0.22898331 0.44201785
0.60019191 0.45896529 0.19462639
0.59461965 0.22851141 0.31393472
0.34810530 0.30735009 0.56438491
0.34923981 0.38349382 0.93921397
0.59817865 0.30774551 0.69334429
0.59922346 0.38563248 0.81240815
0.34929129 0.53668083 0.95108681
0.59810419 0.53966263 0.82266737
0.34975200 0.46317856 0.56280510
0.34452087 0.22840391 0.94283079
0.60009607 0.46393969 0.69201901
0.59451254 0.22917573 0.81501825
0.60079501 0.65949246 0.74058108
0.34977709 0.59179814 0.52188653
0.11203007 0.58954086 0.21166326
0.33364705 0.17774310 0.54125961
0.08350559 0.17682855 0.21604415
0.36127032 0.58885793 0.04615170
0.11163439 0.59659386 0.75398504
0.33355058 0.17681743 0.04108943
0.08376268 0.17844184 0.71470528
0.85069066 0.59450558 0.52278056
0.61509620 0.58925714 0.20927119
0.83360163 0.17801332 0.54156317
0.58377469 0.17684476 0.21588076
0.86200327 0.58938164 0.04413088
0.59257726 0.59475228 0.74290048
0.83374980 0.17683941 0.04103901
0.58361740 0.17827620 0.71485309
0.01212252 0.59344598 0.15156762
0.93284816 0.17473922 0.60176778
0.18247514 0.17330994 0.15586399
0.26170046 0.59343452 0.10645125
0.03894242 0.62434844 0.72939796
0.93261337 0.17341859 0.10136978
0.18312898 0.17495678 0.65467296
0.94322457 0.62103926 0.52368843
0.51324793 0.59358484 0.15093129
0.43275233 0.17445161 0.60153753
0.68266879 0.17336779 0.15560259
0.76236206 0.59337836 0.10501844
0.43258086 0.17334238 0.10124884
0.68292965 0.17491840 0.65472353
0.45426638 0.73349653 0.64204271
0.46667082 0.68549316 0.63357616
0.80315384 0.67429778 0.72137280
0.36138129 0.68096191 0.38898165
0.55637344 0.68078675 0.87562133
0.14473409 0.66847007 0.55004655
0.42666946 0.79270760 0.66572606
0.56725241 0.76189503 0.53960478
position of ions in cartesian coordinates (Angst):
6.50014779 7.77563549 0.68407343
6.50329909 9.75358461 4.81762991
0.75162467 7.77404298 2.09176772
0.75466845 9.70215900 3.44595607
6.55521061 13.70991973 4.72629208
0.79126151 13.60666582 3.33186888
6.50243185 11.60507090 0.71082054
6.47209387 5.80374338 4.79080965
0.75919021 11.60590033 2.08914510
0.72450978 5.78685992 3.40393319
2.67933004 16.62787204 5.63917507
6.50055961 7.78993719 6.11657848
6.50746437 9.71214208 10.17549020
0.75272217 7.80010338 7.51660812
0.76151696 9.77874138 8.80356135
6.51873893 13.59681241 10.29240895
0.76355695 13.70705913 8.90377046
6.51513275 11.75227133 6.09260137
6.47202743 5.78489841 10.21675100
0.76208403 11.76793913 7.50213897
0.72499279 5.80724498 8.83256273
2.66730587 7.77499474 0.68469473
2.67398825 9.74372233 4.81281969
4.58416527 7.77511681 2.08984129
4.59065584 9.70427045 3.44346134
2.71081005 13.65447789 4.70354185
4.64003510 13.64187608 3.34915052
2.68317117 11.60162653 0.72062599
2.64080074 5.79927711 4.79026237
4.59933063 11.62384673 2.10921679
4.55662984 5.78732567 3.40219218
2.66756572 7.78400985 6.11638601
2.67625959 9.71244118 10.17850599
4.58390281 7.79402434 7.51395234
4.59190930 9.76660531 8.80427835
2.67665408 13.59208604 10.30717504
4.58333222 13.66760370 8.91546018
2.68018455 11.73055285 6.09926520
2.64009788 5.78460311 10.21770241
4.59859619 11.74982938 7.49958994
4.55580905 5.80415037 8.83256468
4.60395224 16.70243794 8.02586972
2.68037682 14.98799805 5.65582002
0.85849763 14.93082973 2.29384978
2.55677071 4.50155730 5.86577112
0.63991169 4.47839522 2.34132663
2.76845059 14.91353371 0.50015797
0.85546549 15.10945542 8.17113191
2.55603145 4.47811360 0.44529684
0.64188179 4.51925373 7.74544694
6.51892760 15.05656722 5.66550885
4.71354369 14.92364418 2.26792630
6.38797265 4.50840094 5.86906088
4.47352383 4.47880576 2.33955593
6.60561726 14.92679729 0.47825782
4.54097880 15.06281519 8.05100566
6.38910809 4.47867027 0.44475042
4.47231850 4.51505870 7.74704880
0.09289608 15.02973158 1.64257771
7.14850873 4.42548043 6.52151389
1.39832525 4.38928220 1.68913858
2.00543680 15.02944134 1.15363987
0.29841966 15.81237346 7.90467534
7.14670952 4.39203389 1.09857066
1.40333569 4.43099040 7.09486108
7.22802420 15.72856451 5.67534767
3.93307021 15.03324837 1.63568163
3.31622438 4.41819637 6.51901861
5.23135920 4.39074732 1.68630572
5.84205670 15.02801902 1.13811214
3.31491039 4.39010378 1.09726000
5.23335820 4.43001838 7.09540912
3.48108870 18.57667982 6.95798378
3.57614516 17.36093687 6.86622958
6.15464819 17.07740044 7.81770459
2.76930096 17.24617753 4.21549528
4.26354531 17.24174139 9.48933601
1.10911181 16.92980669 5.96099747
3.26961074 20.07627122 7.21464640
4.34691194 19.29590591 5.84783730
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2361
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099894E+04 (-0.1160208E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -36530.73408785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84922318
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00893342
eigenvalues EBANDS = -531.45134391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.89425073 eV
energy without entropy = 2099.88531731 energy(sigma->0) = 2099.89127292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2236558E+04 (-0.2147321E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -36530.73408785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84922318
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01154288
eigenvalues EBANDS = -2768.01173785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.66353375 eV
energy without entropy = -136.67507663 energy(sigma->0) = -136.66738137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3275874E+03 (-0.3234805E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -36530.73408785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84922318
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03121937
eigenvalues EBANDS = -3095.55640977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.25096792 eV
energy without entropy = -464.21974856 energy(sigma->0) = -464.24056147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1277474E+02 (-0.1272828E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -36530.73408785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84922318
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02986652
eigenvalues EBANDS = -3108.33250740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.02571270 eV
energy without entropy = -476.99584618 energy(sigma->0) = -477.01575720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4602045E+00 (-0.4599752E+00)
number of electron 325.9999753 magnetization
augmentation part 12.3297515 magnetization
Broyden mixing:
rms(total) = 0.43354E+01 rms(broyden)= 0.43324E+01
rms(prec ) = 0.45338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -36530.73408785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.84922318
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02981039
eigenvalues EBANDS = -3108.79276798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.48591716 eV
energy without entropy = -477.45610677 energy(sigma->0) = -477.47598036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2841264E+02 (-0.1469439E+02)
number of electron 325.9999736 magnetization
augmentation part 7.8934161 magnetization
Broyden mixing:
rms(total) = 0.41017E+01 rms(broyden)= 0.40993E+01
rms(prec ) = 0.45049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5423
0.5423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -36920.89773978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.91889039
PAW double counting = 20009.89960438 -19341.42369796
entropy T*S EENTRO = 0.05965357
eigenvalues EBANDS = -2710.64603400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.07327619 eV
energy without entropy = -449.13292976 energy(sigma->0) = -449.09316072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5138223E+01 (-0.1888377E+02)
number of electron 325.9999810 magnetization
augmentation part 9.6471573 magnetization
Broyden mixing:
rms(total) = 0.21870E+01 rms(broyden)= 0.21836E+01
rms(prec ) = 0.23220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7652
1.1674 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -36957.89540898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44228552
PAW double counting = 23635.49893620 -22965.11320752
entropy T*S EENTRO = -0.01933370
eigenvalues EBANDS = -2679.14081769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.21149895 eV
energy without entropy = -454.19216525 energy(sigma->0) = -454.20505438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6387152E+01 (-0.9947788E+00)
number of electron 325.9999806 magnetization
augmentation part 9.6757190 magnetization
Broyden mixing:
rms(total) = 0.13600E+01 rms(broyden)= 0.13599E+01
rms(prec ) = 0.14939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
0.4066 0.9600 1.9874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37009.49895945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38266908
PAW double counting = 29268.59557441 -28599.20765596
entropy T*S EENTRO = -0.01109319
eigenvalues EBANDS = -2625.10092905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.82434696 eV
energy without entropy = -447.81325377 energy(sigma->0) = -447.82064923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2655578E+01 (-0.1805028E+01)
number of electron 325.9999777 magnetization
augmentation part 8.8333588 magnetization
Broyden mixing:
rms(total) = 0.11907E+01 rms(broyden)= 0.11821E+01
rms(prec ) = 0.12481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
1.9741 0.9742 0.3924 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37034.77397901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61940090
PAW double counting = 35042.11777553 -34373.94274150
entropy T*S EENTRO = 0.00742517
eigenvalues EBANDS = -2602.21269725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16876896 eV
energy without entropy = -445.17619413 energy(sigma->0) = -445.17124401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7518630E+00 (-0.4234907E+00)
number of electron 325.9999779 magnetization
augmentation part 8.8381167 magnetization
Broyden mixing:
rms(total) = 0.10977E+01 rms(broyden)= 0.10971E+01
rms(prec ) = 0.11538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
1.9281 0.9708 0.4037 0.4324 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37037.42891537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67948818
PAW double counting = 35198.40811656 -34529.96263788
entropy T*S EENTRO = 0.01648214
eigenvalues EBANDS = -2599.14548674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41690591 eV
energy without entropy = -444.43338805 energy(sigma->0) = -444.42239995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.5964691E+00 (-0.4068882E-01)
number of electron 325.9999775 magnetization
augmentation part 8.8580823 magnetization
Broyden mixing:
rms(total) = 0.99702E+00 rms(broyden)= 0.99644E+00
rms(prec ) = 0.10574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8740
1.6979 0.9461 0.9461 0.9392 0.4100 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37037.13979533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55745974
PAW double counting = 34922.93655186 -34254.28217291
entropy T*S EENTRO = 0.02062773
eigenvalues EBANDS = -2598.92915510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82043680 eV
energy without entropy = -443.84106453 energy(sigma->0) = -443.82731271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.7557954E+00 (-0.1959592E+01)
number of electron 325.9999805 magnetization
augmentation part 9.6300696 magnetization
Broyden mixing:
rms(total) = 0.93575E+00 rms(broyden)= 0.92475E+00
rms(prec ) = 0.10477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
2.1549 1.0161 1.0161 0.7501 0.7501 0.4004 0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37041.32797826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79931535
PAW double counting = 33904.11620115 -33234.89428339
entropy T*S EENTRO = -0.00366550
eigenvalues EBANDS = -2595.28186880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57623224 eV
energy without entropy = -444.57256674 energy(sigma->0) = -444.57501041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1380964E+01 (-0.7096300E-01)
number of electron 325.9999781 magnetization
augmentation part 9.1441344 magnetization
Broyden mixing:
rms(total) = 0.29392E+00 rms(broyden)= 0.28593E+00
rms(prec ) = 0.30373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8262
2.1813 0.9901 0.9901 0.7714 0.7714 0.4023 0.3001 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37041.33699898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24796024
PAW double counting = 34963.62688853 -34294.49835158
entropy T*S EENTRO = -0.03775050
eigenvalues EBANDS = -2595.21306311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.19526819 eV
energy without entropy = -443.15751769 energy(sigma->0) = -443.18268469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1285200E-01 (-0.5562964E-01)
number of electron 325.9999784 magnetization
augmentation part 9.0725851 magnetization
Broyden mixing:
rms(total) = 0.29109E+00 rms(broyden)= 0.28794E+00
rms(prec ) = 0.30376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
2.2379 1.4857 0.9539 0.9539 0.5583 0.5583 0.4213 0.3289 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37041.67395435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29670172
PAW double counting = 35031.45022131 -34362.32444953
entropy T*S EENTRO = -0.00405353
eigenvalues EBANDS = -2594.96863302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20812019 eV
energy without entropy = -443.20406666 energy(sigma->0) = -443.20676902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3773187E+00 (-0.4537933E+00)
number of electron 325.9999798 magnetization
augmentation part 9.4846210 magnetization
Broyden mixing:
rms(total) = 0.90812E+00 rms(broyden)= 0.90194E+00
rms(prec ) = 0.97775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
2.1876 1.7559 0.9932 0.9932 0.6350 0.6350 0.4297 0.3651 0.2945 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37041.94013457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20798347
PAW double counting = 34781.01034288 -34111.65564870
entropy T*S EENTRO = -0.04528187
eigenvalues EBANDS = -2595.17874732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.58543889 eV
energy without entropy = -443.54015702 energy(sigma->0) = -443.57034493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.3989905E+00 (-0.1963656E-01)
number of electron 325.9999794 magnetization
augmentation part 9.4456132 magnetization
Broyden mixing:
rms(total) = 0.66873E+00 rms(broyden)= 0.66865E+00
rms(prec ) = 0.73221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8626
2.0991 2.0991 1.0575 1.0575 0.7231 0.7231 0.4896 0.3479 0.3479 0.3210
0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37039.79599382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28698315
PAW double counting = 34815.37308484 -34145.99391991
entropy T*S EENTRO = -0.05319655
eigenvalues EBANDS = -2597.01945330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.18644838 eV
energy without entropy = -443.13325184 energy(sigma->0) = -443.16871620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.6421381E-01 (-0.1882270E+00)
number of electron 325.9999785 magnetization
augmentation part 9.0932506 magnetization
Broyden mixing:
rms(total) = 0.30098E+00 rms(broyden)= 0.28358E+00
rms(prec ) = 0.30653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
2.3636 1.6752 1.6752 0.7392 0.7392 0.7829 0.7829 0.4406 0.3895 0.2689
0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37036.36313555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37697955
PAW double counting = 34916.56570520 -34247.16165435
entropy T*S EENTRO = 0.00372202
eigenvalues EBANDS = -2600.55989865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.12223457 eV
energy without entropy = -443.12595659 energy(sigma->0) = -443.12347525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.7378966E-01 (-0.6511537E-02)
number of electron 325.9999786 magnetization
augmentation part 9.1716069 magnetization
Broyden mixing:
rms(total) = 0.55878E-01 rms(broyden)= 0.54876E-01
rms(prec ) = 0.58489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
2.3578 1.7838 1.7838 0.8799 0.8799 0.7295 0.7295 0.6898 0.5083 0.3871
0.2743 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37038.25962884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41486463
PAW double counting = 34985.16646442 -34315.77662225
entropy T*S EENTRO = -0.03722973
eigenvalues EBANDS = -2598.71991967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.19602423 eV
energy without entropy = -443.15879450 energy(sigma->0) = -443.18361432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2537130E-01 (-0.8805929E-02)
number of electron 325.9999788 magnetization
augmentation part 9.2719994 magnetization
Broyden mixing:
rms(total) = 0.25507E+00 rms(broyden)= 0.25285E+00
rms(prec ) = 0.27527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9442
2.4933 2.0679 2.0679 0.9947 0.9947 0.7544 0.7544 0.7371 0.7371 0.4583
0.3849 0.2677 0.2532 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37039.40575026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44223150
PAW double counting = 35013.37132935 -34343.97951797
entropy T*S EENTRO = -0.06721075
eigenvalues EBANDS = -2597.59852461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.22139553 eV
energy without entropy = -443.15418479 energy(sigma->0) = -443.19899195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2604091E-01 (-0.1348466E-01)
number of electron 325.9999786 magnetization
augmentation part 9.1432630 magnetization
Broyden mixing:
rms(total) = 0.11580E+00 rms(broyden)= 0.11040E+00
rms(prec ) = 0.11889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
2.5364 1.9622 1.6248 1.6248 0.8194 0.8194 0.8383 0.8383 0.7293 0.7293
0.4712 0.3844 0.2665 0.2545 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37038.02370364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50743467
PAW double counting = 35065.29756768 -34395.89339591
entropy T*S EENTRO = -0.02535876
eigenvalues EBANDS = -2599.07394587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.19535463 eV
energy without entropy = -443.16999586 energy(sigma->0) = -443.18690171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1594550E-01 (-0.5809081E-03)
number of electron 325.9999786 magnetization
augmentation part 9.1419369 magnetization
Broyden mixing:
rms(total) = 0.10287E+00 rms(broyden)= 0.10274E+00
rms(prec ) = 0.11197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
2.5709 1.8926 1.8926 1.7340 0.9616 0.9616 0.7202 0.7202 0.6980 0.6980
0.6647 0.4573 0.3841 0.2668 0.2542 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37037.77696220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50775565
PAW double counting = 35073.05361614 -34403.65678702
entropy T*S EENTRO = -0.02792662
eigenvalues EBANDS = -2599.32704330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21130013 eV
energy without entropy = -443.18337351 energy(sigma->0) = -443.20199126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3153946E-02 (-0.4118525E-03)
number of electron 325.9999786 magnetization
augmentation part 9.1670852 magnetization
Broyden mixing:
rms(total) = 0.38278E-01 rms(broyden)= 0.37789E-01
rms(prec ) = 0.40771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
2.8404 2.5912 2.5912 1.2870 1.2870 0.7544 0.7544 0.8321 0.8376 0.8376
0.7158 0.7158 0.4645 0.3842 0.2667 0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37037.93020213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52581000
PAW double counting = 35089.61612417 -34420.22824385
entropy T*S EENTRO = -0.03734286
eigenvalues EBANDS = -2599.17033872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20814618 eV
energy without entropy = -443.17080333 energy(sigma->0) = -443.19569856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.8187057E-02 (-0.9348066E-03)
number of electron 325.9999787 magnetization
augmentation part 9.2054030 magnetization
Broyden mixing:
rms(total) = 0.73414E-01 rms(broyden)= 0.72139E-01
rms(prec ) = 0.78502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0441
3.0500 2.6354 2.6354 1.3054 1.3054 1.0449 0.7627 0.7627 0.7233 0.7233
0.7738 0.7738 0.6754 0.4632 0.3841 0.2667 0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37038.30704480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53308477
PAW double counting = 35094.29129546 -34424.90942443
entropy T*S EENTRO = -0.05221427
eigenvalues EBANDS = -2598.78807717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21633324 eV
energy without entropy = -443.16411897 energy(sigma->0) = -443.19892848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5535385E-03 (-0.7679879E-04)
number of electron 325.9999787 magnetization
augmentation part 9.2020628 magnetization
Broyden mixing:
rms(total) = 0.59654E-01 rms(broyden)= 0.59644E-01
rms(prec ) = 0.65050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
3.6335 2.6105 2.6105 1.4948 1.4948 0.8350 0.8350 0.7589 0.7589 0.7727
0.7727 0.8665 0.7959 0.7959 0.4639 0.3842 0.2667 0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37038.18837803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53101249
PAW double counting = 35093.60694396 -34424.22636590
entropy T*S EENTRO = -0.05076806
eigenvalues EBANDS = -2598.90427137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21577970 eV
energy without entropy = -443.16501164 energy(sigma->0) = -443.19885701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.4985681E-03 (-0.6104526E-04)
number of electron 325.9999787 magnetization
augmentation part 9.1936308 magnetization
Broyden mixing:
rms(total) = 0.37055E-01 rms(broyden)= 0.36985E-01
rms(prec ) = 0.40253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
3.7117 2.5405 2.5405 1.5849 1.5849 1.1566 0.9242 0.9242 0.7628 0.7628
0.7806 0.7806 0.8453 0.8453 0.6988 0.4637 0.3842 0.2667 0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37038.07167060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53196403
PAW double counting = 35095.47055887 -34426.09199275
entropy T*S EENTRO = -0.04834079
eigenvalues EBANDS = -2599.02184710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21528113 eV
energy without entropy = -443.16694034 energy(sigma->0) = -443.19916754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1678195E-02 (-0.3111411E-04)
number of electron 325.9999787 magnetization
augmentation part 9.1888089 magnetization
Broyden mixing:
rms(total) = 0.21740E-01 rms(broyden)= 0.21610E-01
rms(prec ) = 0.23711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
4.6999 2.5560 2.1606 2.1606 1.4566 1.4566 0.9557 0.9557 0.7599 0.7599
0.8612 0.8612 0.8012 0.8012 0.7514 0.7514 0.4637 0.3842 0.2667 0.2543
0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37037.92614701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52684962
PAW double counting = 35091.58930531 -34422.20786138
entropy T*S EENTRO = -0.04640796
eigenvalues EBANDS = -2599.16874512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21695933 eV
energy without entropy = -443.17055137 energy(sigma->0) = -443.20149001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1526415E-02 (-0.5926304E-04)
number of electron 325.9999787 magnetization
augmentation part 9.1790195 magnetization
Broyden mixing:
rms(total) = 0.67132E-02 rms(broyden)= 0.57092E-02
rms(prec ) = 0.60539E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
5.0637 2.6467 2.2355 2.2355 1.3681 1.3681 1.2264 0.9158 0.9158 0.7606
0.7606 0.7967 0.7967 0.8954 0.8954 0.8392 0.7230 0.4638 0.3842 0.2667
0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37037.72191110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52481042
PAW double counting = 35090.02455878 -34420.64210948
entropy T*S EENTRO = -0.04282921
eigenvalues EBANDS = -2599.37705236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21848574 eV
energy without entropy = -443.17565653 energy(sigma->0) = -443.20420934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.7370005E-03 (-0.6520711E-05)
number of electron 325.9999787 magnetization
augmentation part 9.1804016 magnetization
Broyden mixing:
rms(total) = 0.20086E-02 rms(broyden)= 0.19973E-02
rms(prec ) = 0.21009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
5.5010 2.6776 2.5264 2.5264 1.6776 1.6776 1.2869 1.0049 1.0049 0.7614
0.7614 0.8199 0.8199 0.8466 0.8466 0.8129 0.8129 0.6828 0.4637 0.3842
0.2543 0.2543 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37037.68189942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52317797
PAW double counting = 35088.43126225 -34419.04877007
entropy T*S EENTRO = -0.04335639
eigenvalues EBANDS = -2599.41568429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21922274 eV
energy without entropy = -443.17586635 energy(sigma->0) = -443.20477061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1614386E-03 (-0.1881586E-05)
number of electron 325.9999787 magnetization
augmentation part 9.1795902 magnetization
Broyden mixing:
rms(total) = 0.33341E-02 rms(broyden)= 0.33201E-02
rms(prec ) = 0.35653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
6.6619 3.0326 2.3465 2.1274 2.1274 1.4972 1.4972 1.0097 1.0097 0.7611
0.7611 0.8911 0.8911 0.8100 0.8100 0.8523 0.8523 0.7156 0.7156 0.4638
0.3842 0.2667 0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37037.59341595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52141046
PAW double counting = 35086.09254456 -34416.70931279
entropy T*S EENTRO = -0.04299520
eigenvalues EBANDS = -2599.50366248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21938418 eV
energy without entropy = -443.17638898 energy(sigma->0) = -443.20505245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.5769322E-04 (-0.1283923E-05)
number of electron 325.9999786 magnetization
augmentation part 9.1787262 magnetization
Broyden mixing:
rms(total) = 0.45497E-02 rms(broyden)= 0.45451E-02
rms(prec ) = 0.49859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
6.8522 3.0444 2.3029 2.3029 2.2505 1.4747 1.4747 1.1891 1.1891 0.7611
0.7611 0.8146 0.8146 0.8344 0.8344 0.8871 0.8871 0.7716 0.7716 0.6894
0.4638 0.3842 0.2667 0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37037.57702742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52236364
PAW double counting = 35087.30471984 -34417.92216328
entropy T*S EENTRO = -0.04280526
eigenvalues EBANDS = -2599.52057661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21944187 eV
energy without entropy = -443.17663661 energy(sigma->0) = -443.20517345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3702287E-05 (-0.1687190E-05)
number of electron 325.9999786 magnetization
augmentation part 9.1787262 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22352.13417300
-Hartree energ DENC = -37037.58766856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52177063
PAW double counting = 35086.90146177 -34417.51861405
entropy T*S EENTRO = -0.04333869
eigenvalues EBANDS = -2599.50910388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.21944558 eV
energy without entropy = -443.17610688 energy(sigma->0) = -443.20499935
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.8301 2 -89.8653 3 -89.8299 4 -89.8345 5 -89.9600
6 -89.9647 7 -89.6923 8 -90.1709 9 -89.7054 10 -90.1628
11 -90.2718 12 -89.8035 13 -89.8412 14 -89.8128 15 -89.8928
16 -89.9709 17 -90.0009 18 -89.8213 19 -90.1587 20 -89.8231
21 -90.1692 22 -89.8295 23 -89.8701 24 -89.8302 25 -89.8276
26 -90.0651 27 -89.9780 28 -89.6881 29 -90.1724 30 -89.7036
31 -90.1655 32 -89.8046 33 -89.8432 34 -89.8084 35 -89.8843
36 -89.9679 37 -90.1045 38 -89.8453 39 -90.1590 40 -89.8532
41 -90.1689 42 -90.1904 43 -76.7285 44 -76.7965 45 -76.9420
46 -76.9456 47 -76.7251 48 -76.7014 49 -76.9451 50 -76.9441
51 -76.5217 52 -76.8106 53 -76.9395 54 -76.9444 55 -76.7400
56 -76.5769 57 -76.9453 58 -76.9391 59 -39.9973 60 -40.2455
61 -40.2780 62 -39.9165 63 -41.0757 64 -40.2742 65 -40.2485
66 -40.3471 67 -39.9670 68 -40.2525 69 -40.2741 70 -39.8848
71 -40.2764 72 -40.2437 73 -36.6791 74 -67.8573 75 -80.5627
76 -80.7481 77 -80.3456 78 -80.4041 79 -78.5029 80 -78.3812
E-fermi : -0.8687 XC(G=0): -5.5489 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.9075 2.00000
3 -24.3931 2.00000
4 -24.3470 2.00000
5 -22.0263 2.00000
6 -21.6824 2.00000
7 -21.6391 2.00000
8 -21.5894 2.00000
9 -21.2097 2.00000
10 -21.1511 2.00000
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12 -21.1480 2.00000
13 -21.1447 2.00000
14 -21.0340 2.00000
15 -20.9556 2.00000
16 -20.8353 2.00000
17 -20.8071 2.00000
18 -20.7113 2.00000
19 -20.6502 2.00000
20 -20.6067 2.00000
21 -20.4914 2.00000
22 -20.4246 2.00000
23 -15.4651 2.00000
24 -12.3509 2.00000
25 -11.6824 2.00000
26 -11.3616 2.00000
27 -11.2787 2.00000
28 -11.0184 2.00000
29 -10.9254 2.00000
30 -10.7273 2.00000
31 -10.6404 2.00000
32 -10.5428 2.00000
33 -10.4231 2.00000
34 -10.3390 2.00000
35 -10.2888 2.00000
36 -10.2243 2.00000
37 -10.1817 2.00000
38 -10.0821 2.00000
39 -10.0330 2.00000
40 -10.0178 2.00000
41 -9.7070 2.00000
42 -9.6756 2.00000
43 -9.6203 2.00000
44 -9.6114 2.00000
45 -9.5293 2.00000
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48 -9.1305 2.00000
49 -9.0721 2.00000
50 -8.8461 2.00000
51 -8.8371 2.00000
52 -8.6777 2.00000
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54 -8.4747 2.00000
55 -8.3038 2.00000
56 -8.0926 2.00000
57 -7.9836 2.00000
58 -7.9099 2.00000
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60 -7.7713 2.00000
61 -7.6806 2.00000
62 -7.6137 2.00000
63 -7.5769 2.00000
64 -7.4586 2.00000
65 -7.1251 2.00000
66 -7.0360 2.00000
67 -6.9948 2.00000
68 -6.9322 2.00000
69 -6.8995 2.00000
70 -6.8585 2.00000
71 -6.8357 2.00000
72 -6.7835 2.00000
73 -6.7386 2.00000
74 -6.6637 2.00000
75 -6.5799 2.00000
76 -6.5455 2.00000
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78 -6.3140 2.00000
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80 -6.2049 2.00000
81 -5.9322 2.00000
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84 -5.6946 2.00000
85 -5.6842 2.00000
86 -5.6524 2.00000
87 -5.5961 2.00000
88 -5.5640 2.00000
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91 -5.3229 2.00000
92 -5.2767 2.00000
93 -5.1445 2.00000
94 -5.0799 2.00000
95 -5.0092 2.00000
96 -4.9744 2.00000
97 -4.9718 2.00000
98 -4.9577 2.00000
99 -4.9094 2.00000
100 -4.7987 2.00000
101 -4.7698 2.00000
102 -4.7408 2.00000
103 -4.6877 2.00000
104 -4.6791 2.00000
105 -4.6315 2.00000
106 -4.6171 2.00000
107 -4.6018 2.00000
108 -4.5611 2.00000
109 -4.5031 2.00000
110 -4.4677 2.00000
111 -4.4408 2.00000
112 -4.4123 2.00000
113 -4.4041 2.00000
114 -4.3695 2.00000
115 -4.3525 2.00000
116 -4.2608 2.00000
117 -4.1953 2.00000
118 -4.1665 2.00000
119 -4.1066 2.00000
120 -4.1011 2.00000
121 -4.0549 2.00000
122 -4.0385 2.00000
123 -4.0132 2.00000
124 -3.7731 2.00000
125 -3.7156 2.00000
126 -3.7043 2.00000
127 -3.6878 2.00000
128 -3.6122 2.00000
129 -3.5260 2.00000
130 -3.4916 2.00000
131 -3.4644 2.00000
132 -3.4477 2.00000
133 -3.4380 2.00000
134 -3.1842 2.00000
135 -3.1449 2.00000
136 -2.7035 2.00000
137 -2.6318 2.00000
138 -2.6130 2.00000
139 -2.5442 2.00000
140 -2.4455 2.00000
141 -2.4174 2.00000
142 -2.3295 2.00000
143 -2.3185 2.00000
144 -2.3064 2.00000
145 -2.3006 2.00000
146 -2.2852 2.00000
147 -2.2299 2.00000
148 -2.2228 2.00000
149 -2.2068 2.00000
150 -2.1503 2.00000
151 -2.0833 2.00000
152 -2.0391 2.00000
153 -1.9526 2.00000
154 -1.9325 2.00000
155 -1.7996 2.00000
156 -1.7375 2.00000
157 -1.6375 2.00000
158 -1.6315 2.00000
159 -1.4282 2.00056
160 -1.1720 2.05384
161 -1.0191 1.95319
162 -0.9454 1.59910
163 -0.8374 0.73833
164 -0.6384 -0.06911
165 0.3170 -0.00000
166 0.6463 -0.00000
167 0.6534 -0.00000
168 0.7155 -0.00000
169 0.7193 -0.00000
170 0.7218 -0.00000
171 0.8963 -0.00000
172 0.9235 -0.00000
173 0.9712 -0.00000
174 1.0040 -0.00000
175 1.0692 -0.00000
176 1.2189 -0.00000
177 1.2413 -0.00000
178 1.3841 -0.00000
179 1.5586 -0.00000
180 1.6127 -0.00000
181 1.7160 -0.00000
182 1.7224 -0.00000
183 2.0820 -0.00000
184 2.0898 -0.00000
185 2.1542 -0.00000
186 2.2354 -0.00000
187 2.2543 -0.00000
188 2.2879 -0.00000
189 2.4137 -0.00000
190 2.4463 -0.00000
191 2.4724 -0.00000
192 2.4948 -0.00000
193 2.5384 -0.00000
194 2.5558 -0.00000
195 2.5791 -0.00000
196 2.8194 -0.00000
197 2.8293 -0.00000
198 2.8993 -0.00000
199 3.0009 -0.00000
200 3.1718 -0.00000
201 3.1945 -0.00000
202 3.2016 -0.00000
203 3.2133 -0.00000
204 3.2205 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2182 2.00000
2 -24.9067 2.00000
3 -24.3931 2.00000
4 -24.3461 2.00000
5 -22.0259 2.00000
6 -21.5253 2.00000
7 -21.5234 2.00000
8 -21.4921 2.00000
9 -21.4904 2.00000
10 -21.4251 2.00000
11 -21.4051 2.00000
12 -21.2078 2.00000
13 -20.8353 2.00000
14 -20.8320 2.00000
15 -20.8298 2.00000
16 -20.8084 2.00000
17 -20.7920 2.00000
18 -20.7894 2.00000
19 -20.6205 2.00000
20 -20.5870 2.00000
21 -20.5701 2.00000
22 -20.4904 2.00000
23 -15.4644 2.00000
24 -11.8258 2.00000
25 -11.8169 2.00000
26 -11.2439 2.00000
27 -11.1885 2.00000
28 -11.0019 2.00000
29 -10.9418 2.00000
30 -10.8321 2.00000
31 -10.8125 2.00000
32 -10.7650 2.00000
33 -10.6767 2.00000
34 -10.5651 2.00000
35 -10.5228 2.00000
36 -10.3407 2.00000
37 -10.3034 2.00000
38 -10.2886 2.00000
39 -10.2617 2.00000
40 -9.8017 2.00000
41 -9.7017 2.00000
42 -9.6781 2.00000
43 -9.6003 2.00000
44 -9.5609 2.00000
45 -9.4932 2.00000
46 -9.4121 2.00000
47 -9.3667 2.00000
48 -9.3628 2.00000
49 -9.3403 2.00000
50 -8.6756 2.00000
51 -8.6583 2.00000
52 -8.5996 2.00000
53 -8.4472 2.00000
54 -8.4340 2.00000
55 -8.3667 2.00000
56 -8.2370 2.00000
57 -8.0616 2.00000
58 -7.8557 2.00000
59 -7.7571 2.00000
60 -7.5271 2.00000
61 -7.5148 2.00000
62 -7.4652 2.00000
63 -7.4329 2.00000
64 -7.3252 2.00000
65 -7.2694 2.00000
66 -6.9513 2.00000
67 -6.8559 2.00000
68 -6.8510 2.00000
69 -6.7738 2.00000
70 -6.6586 2.00000
71 -6.6488 2.00000
72 -6.5899 2.00000
73 -6.4498 2.00000
74 -6.3872 2.00000
75 -6.3435 2.00000
76 -6.0516 2.00000
77 -6.0302 2.00000
78 -5.9462 2.00000
79 -5.9225 2.00000
80 -5.8649 2.00000
81 -5.8207 2.00000
82 -5.7964 2.00000
83 -5.6617 2.00000
84 -5.5960 2.00000
85 -5.5480 2.00000
86 -5.4974 2.00000
87 -5.4813 2.00000
88 -5.4291 2.00000
89 -5.4086 2.00000
90 -5.3593 2.00000
91 -5.3442 2.00000
92 -5.3258 2.00000
93 -5.2558 2.00000
94 -5.1761 2.00000
95 -5.1342 2.00000
96 -5.1029 2.00000
97 -5.0625 2.00000
98 -4.9871 2.00000
99 -4.9686 2.00000
100 -4.9542 2.00000
101 -4.8785 2.00000
102 -4.8663 2.00000
103 -4.8270 2.00000
104 -4.7948 2.00000
105 -4.7045 2.00000
106 -4.6500 2.00000
107 -4.6255 2.00000
108 -4.5789 2.00000
109 -4.5448 2.00000
110 -4.5096 2.00000
111 -4.4689 2.00000
112 -4.4279 2.00000
113 -4.4089 2.00000
114 -4.3892 2.00000
115 -4.3135 2.00000
116 -4.2963 2.00000
117 -4.2637 2.00000
118 -4.2227 2.00000
119 -4.2022 2.00000
120 -4.1486 2.00000
121 -4.0511 2.00000
122 -4.0396 2.00000
123 -3.9617 2.00000
124 -3.9160 2.00000
125 -3.8952 2.00000
126 -3.8760 2.00000
127 -3.8124 2.00000
128 -3.8019 2.00000
129 -3.6677 2.00000
130 -3.6376 2.00000
131 -3.4254 2.00000
132 -3.4036 2.00000
133 -3.3448 2.00000
134 -3.3231 2.00000
135 -3.2488 2.00000
136 -3.2356 2.00000
137 -3.0860 2.00000
138 -3.0722 2.00000
139 -3.0632 2.00000
140 -3.0156 2.00000
141 -2.8936 2.00000
142 -2.8603 2.00000
143 -2.7034 2.00000
144 -2.6437 2.00000
145 -2.6225 2.00000
146 -2.4126 2.00000
147 -2.3283 2.00000
148 -2.3134 2.00000
149 -2.3079 2.00000
150 -2.2111 2.00000
151 -2.1938 2.00000
152 -2.1579 2.00000
153 -2.1294 2.00000
154 -2.0237 2.00000
155 -2.0186 2.00000
156 -1.9057 2.00000
157 -1.8805 2.00000
158 -1.8375 2.00000
159 -1.8238 2.00000
160 -1.6903 2.00000
161 -1.6790 2.00000
162 -1.6339 2.00000
163 -1.0194 1.95419
164 -0.8362 0.72827
165 0.3934 -0.00000
166 0.3995 -0.00000
167 0.8603 -0.00000
168 0.8621 -0.00000
169 1.5657 -0.00000
170 1.5834 -0.00000
171 1.6246 -0.00000
172 1.6352 -0.00000
173 1.6537 -0.00000
174 1.6697 -0.00000
175 1.8077 -0.00000
176 1.8139 -0.00000
177 2.0013 -0.00000
178 2.0139 -0.00000
179 2.2128 -0.00000
180 2.2295 -0.00000
181 2.2727 -0.00000
182 2.2805 -0.00000
183 2.3746 -0.00000
184 2.3869 -0.00000
185 2.3996 -0.00000
186 2.4126 -0.00000
187 2.4179 -0.00000
188 2.4297 -0.00000
189 2.6150 -0.00000
190 2.6268 -0.00000
191 2.6571 -0.00000
192 2.6752 -0.00000
193 2.8313 -0.00000
194 2.8465 -0.00000
195 3.3453 -0.00000
196 3.3495 -0.00000
197 3.4364 -0.00000
198 3.4409 -0.00000
199 3.5114 -0.00000
200 3.5162 -0.00000
201 3.5398 -0.00000
202 3.5455 -0.00000
203 3.6278 -0.00000
204 3.6650 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2184 2.00000
2 -24.9069 2.00000
3 -24.3926 2.00000
4 -24.3468 2.00000
5 -22.0259 2.00000
6 -21.6655 2.00000
7 -21.6568 2.00000
8 -21.5889 2.00000
9 -21.2104 2.00000
10 -21.1507 2.00000
11 -21.1503 2.00000
12 -21.1485 2.00000
13 -21.1449 2.00000
14 -21.0340 2.00000
15 -20.9555 2.00000
16 -20.8355 2.00000
17 -20.8072 2.00000
18 -20.6890 2.00000
19 -20.6707 2.00000
20 -20.6032 2.00000
21 -20.4908 2.00000
22 -20.4264 2.00000
23 -15.4650 2.00000
24 -12.0996 2.00000
25 -12.0743 2.00000
26 -11.4744 2.00000
27 -11.4384 2.00000
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31 -10.4222 2.00000
32 -10.3215 2.00000
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34 -10.2798 2.00000
35 -10.2162 2.00000
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37 -10.1536 2.00000
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80 -6.1700 2.00000
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84 -5.6812 2.00000
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95 -5.2424 2.00000
96 -5.2172 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28219.86870-33625.69622 27757.89594 61.46336 -65.80719 -67.57960
Hartree 32670.42098-27354.50074 31721.81366 53.67812 -54.69664 -47.52995
E(xc) -1328.08230 -1329.49357 -1327.55424 0.14594 -0.07805 -0.16650
Local -65146.97559 56712.88417-63707.83684 -132.22895 125.12560 102.29246
n-local 893.06547 911.81994 910.98174 -3.32669 2.27726 1.92165
augment -24.00426 -19.98226 -25.07049 2.24876 -1.70331 3.16960
Kinetic 4568.56348 4543.55541 4508.75840 17.94481 -8.56406 5.93101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5868643 -16.8566204 -16.4551830 -0.0746580 -3.4463990 -1.9613318
in kB -1.9705625 -12.8406518 -12.5348540 -0.0568713 -2.6253192 -1.4940586
external PRESSURE = -9.1153561 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.456E+02 -.442E+03 -.243E+02 0.681E+02 0.462E+03 0.295E+02 -.226E+02 -.204E+02 -.505E+01 -.441E-03 0.467E-02 -.177E-02
0.258E+02 0.619E+03 0.503E+02 -.494E+02 -.640E+03 -.564E+02 0.236E+02 0.210E+02 0.618E+01 -.610E-04 -.660E-03 -.112E-03
0.261E+02 0.622E+03 -.501E+02 -.499E+02 -.643E+03 0.566E+02 0.238E+02 0.210E+02 -.651E+01 -.702E-04 -.210E-02 -.740E-03
-.448E+02 -.451E+03 0.594E+01 0.668E+02 0.472E+03 -.125E+02 -.220E+02 -.215E+02 0.662E+01 -.167E-03 0.325E-02 -.144E-02
0.131E+01 -.204E+03 -.130E+02 -.363E+01 0.200E+03 -.400E+01 0.235E+01 0.389E+01 0.170E+02 -.140E-03 0.493E-02 -.113E-02
0.260E+02 0.622E+03 0.506E+02 -.497E+02 -.643E+03 -.571E+02 0.237E+02 0.211E+02 0.648E+01 -.929E-04 -.251E-02 0.393E-04
0.259E+02 0.618E+03 -.505E+02 -.495E+02 -.639E+03 0.565E+02 0.236E+02 0.208E+02 -.600E+01 -.856E-04 -.114E-02 0.825E-03
0.405E+02 -.860E+02 0.310E+02 -.456E+02 0.869E+02 -.355E+02 0.513E+01 -.916E+00 0.449E+01 -.201E-03 0.580E-03 -.438E-03
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.466E+01 -.353E-04 -.126E-03 0.169E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.863E+00 0.470E+01 -.237E-04 -.396E-03 -.729E-04
0.410E+02 -.851E+02 -.290E+02 -.460E+02 0.861E+02 0.335E+02 0.505E+01 -.103E+01 -.445E+01 0.280E-03 0.577E-03 -.434E-03
0.410E+02 -.131E+03 0.123E+01 -.478E+02 0.139E+03 -.447E+01 0.547E+01 -.733E+01 0.279E+01 0.148E-03 0.691E-03 -.423E-04
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.844E+00 -.471E+01 -.411E-04 -.415E-03 -.822E-04
-.412E+02 0.108E+03 0.304E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.849E+00 0.465E+01 -.454E-04 -.150E-03 0.134E-03
-.385E+02 -.118E+03 0.181E+02 0.444E+02 0.124E+03 -.180E+02 -.578E+01 -.580E+01 -.244E+00 0.101E-03 0.112E-02 0.428E-03
0.382E+02 -.830E+02 0.288E+02 -.434E+02 0.840E+02 -.332E+02 0.521E+01 -.989E+00 0.435E+01 -.252E-03 0.694E-03 -.472E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.817E+00 -.468E+01 -.699E-04 -.139E-03 -.121E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.855E+00 0.470E+01 -.253E-04 -.396E-03 -.777E-04
0.339E+02 -.844E+02 -.330E+02 -.388E+02 0.853E+02 0.373E+02 0.496E+01 -.917E+00 -.440E+01 0.426E-04 0.573E-03 -.350E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.854E+00 -.470E+01 -.290E-04 -.419E-03 -.741E-04
-.411E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.826E+00 0.466E+01 -.754E-04 -.152E-03 0.151E-03
0.202E+02 -.114E+03 -.248E+02 -.204E+02 0.115E+03 0.247E+02 0.260E+00 -.318E+01 -.252E+00 0.288E-03 0.183E-02 -.266E-03
0.170E+02 -.472E+03 -.252E+02 -.181E+02 0.478E+03 0.255E+02 0.794E+00 -.543E+01 0.293E+00 0.651E-03 0.917E-02 -.188E-03
-.216E+03 -.749E+03 -.614E+02 0.257E+03 0.763E+03 0.549E+02 -.415E+02 -.140E+02 0.653E+01 -.156E-02 0.699E-02 -.165E-02
-.180E+02 -.764E+03 0.352E+03 0.205E+02 0.788E+03 -.399E+03 -.191E+01 -.231E+02 0.452E+02 0.146E-02 0.754E-02 0.425E-02
0.513E+02 -.779E+03 -.332E+03 -.619E+02 0.797E+03 0.375E+03 0.106E+02 -.175E+02 -.430E+02 -.459E-03 0.632E-02 -.409E-02
0.214E+03 -.736E+03 0.297E+02 -.252E+03 0.749E+03 -.208E+02 0.371E+02 -.126E+02 -.884E+01 0.130E-02 0.748E-02 0.251E-02
0.118E+03 -.806E+03 -.156E+03 -.121E+03 0.818E+03 0.159E+03 0.336E+01 -.121E+02 -.387E+01 0.436E-02 -.365E-02 -.438E-02
-.180E+03 -.768E+03 0.237E+03 0.186E+03 0.769E+03 -.244E+03 -.524E+01 -.512E+00 0.589E+01 -.704E-02 0.461E-02 0.109E-01
-----------------------------------------------------------------------------------------------
-.894E+02 0.247E+02 0.103E+02 -.114E-12 -.909E-12 0.142E-12 0.894E+02 -.248E+02 -.103E+02 -.138E-02 0.455E-01 0.518E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50015 7.77564 0.68407 0.000318 -0.007620 -0.015932
6.50330 9.75358 4.81763 -0.002906 0.002254 0.017961
0.75162 7.77404 2.09177 0.003613 -0.005668 0.013769
0.75467 9.70216 3.44596 -0.001658 0.005578 -0.013482
6.55521 13.70992 4.72629 0.034589 -0.195279 -0.155558
0.79126 13.60667 3.33187 0.000796 -0.021932 0.009977
6.50243 11.60507 0.71082 0.003409 0.019064 -0.031406
6.47209 5.80374 4.79081 0.003815 -0.008665 0.018451
0.75919 11.60590 2.08915 0.000062 0.001698 0.023427
0.72451 5.78686 3.40393 0.002616 -0.011062 -0.022715
2.67933 16.62787 5.63918 -1.036066 0.518481 2.201701
6.50056 7.78994 6.11658 0.003808 0.000725 -0.011495
6.50746 9.71214 10.17549 -0.010530 0.007999 0.014436
0.75272 7.80010 7.51661 0.006461 0.000598 0.017857
0.76152 9.77874 8.80356 -0.001028 -0.008116 -0.014673
6.51874 13.59681 10.29241 -0.010366 -0.043271 0.009458
0.76356 13.70706 8.90377 -0.187123 -1.122696 0.721730
6.51513 11.75227 6.09260 -0.008022 -0.012694 -0.036307
6.47203 5.78490 10.21675 0.004034 -0.010354 0.019748
0.76208 11.76794 7.50214 -0.009479 -0.001663 0.039191
0.72499 5.80724 8.83256 0.005125 -0.008397 -0.024976
2.66731 7.77499 0.68469 0.000684 -0.004232 -0.012620
2.67399 9.74372 4.81282 0.001937 0.002699 0.009761
4.58417 7.77512 2.08984 0.000305 0.000056 0.018717
4.59066 9.70427 3.44346 -0.004723 0.000800 -0.013964
2.71081 13.65448 4.70354 -0.014327 -0.242164 -0.219959
4.64004 13.64188 3.34915 0.026925 -0.181721 -0.015002
2.68317 11.60163 0.72063 -0.004836 0.020799 -0.031428
2.64080 5.79928 4.79026 0.003590 -0.010013 0.015061
4.59933 11.62385 2.10922 -0.002314 -0.011044 0.031010
4.55663 5.78733 3.40219 0.000623 -0.006660 -0.016975
2.66757 7.78401 6.11639 0.002989 0.001539 -0.011516
2.67626 9.71244 10.17851 0.004158 0.007991 0.016139
4.58390 7.79402 7.51395 0.007482 -0.000106 0.019957
4.59191 9.76661 8.80428 -0.003895 -0.000517 -0.016771
2.67665 13.59209 10.30718 -0.031073 -0.017513 -0.010914
4.58333 13.66760 8.91546 -0.000018 0.072220 -0.017556
2.68018 11.73055 6.09927 0.002252 -0.012419 -0.019665
2.64010 5.78460 10.21770 0.003202 -0.011255 0.017659
4.59860 11.74983 7.49959 -0.003058 0.008155 0.043582
4.55581 5.80415 8.83256 0.005457 -0.010129 -0.025857
4.60395 16.70244 8.02587 -0.195163 0.323941 -0.245672
2.68038 14.98800 5.65582 0.499458 0.287889 -0.119191
0.85850 14.93083 2.29385 0.002491 -0.011190 0.009693
2.55677 4.50156 5.86577 0.004070 0.015158 -0.005176
0.63991 4.47840 2.34133 -0.000079 0.012020 0.002639
2.76845 14.91353 0.50016 0.012706 -0.012739 0.017731
0.85547 15.10946 8.17113 1.579337 -0.261763 -0.190119
2.55603 4.47811 0.44530 0.002476 0.014992 -0.004197
0.64188 4.51925 7.74545 0.001500 0.010967 0.003349
6.51893 15.05657 5.66551 -0.148968 0.112676 0.170455
4.71354 14.92364 2.26793 -0.028974 0.088908 0.073790
6.38797 4.50840 5.86906 0.002635 0.015835 -0.006153
4.47352 4.47881 2.33956 0.000063 0.016054 0.005687
6.60562 14.92680 0.47826 -0.005344 -0.011266 0.016690
4.54098 15.06282 8.05101 0.039343 -0.172289 0.024073
6.38911 4.47867 0.44475 0.000925 0.016623 -0.003781
4.47232 4.51506 7.74705 0.001784 0.009449 0.003700
0.09290 15.02973 1.64258 -0.003566 0.006792 -0.002896
7.14851 4.42548 6.52151 0.000789 -0.007457 -0.002711
1.39833 4.38928 1.68914 0.001727 -0.005898 0.001647
2.00544 15.02944 1.15364 0.001958 0.003859 -0.011093
0.29842 15.81237 7.90468 -1.394223 1.459657 -0.452289
7.14671 4.39203 1.09857 0.001679 -0.007861 -0.004273
1.40334 4.43099 7.09486 -0.000012 -0.008060 0.002761
7.22802 15.72856 5.67535 0.154639 0.171814 -0.084621
3.93307 15.03325 1.63568 -0.021389 0.009632 -0.026562
3.31622 4.41820 6.51902 0.003489 -0.007274 -0.002315
5.23136 4.39075 1.68631 0.001400 -0.006089 0.003668
5.84206 15.02802 1.13811 0.023234 0.018232 -0.034232
3.31491 4.39010 1.09726 -0.000269 -0.006617 -0.001899
5.23336 4.43002 7.09541 0.001135 -0.008836 0.003428
3.48109 18.57668 6.95798 0.091539 -2.086934 -0.282080
3.57615 17.36094 6.86623 -0.290557 0.555424 0.589654
6.15465 17.07740 7.81770 0.133603 -0.082763 0.030937
2.76930 17.24618 4.21550 0.621574 0.156629 -1.431974
4.26355 17.24174 9.48934 0.010164 -0.033842 0.102004
1.10911 16.92981 5.96100 -0.438601 -0.113073 -0.002876
3.26961 20.07627 7.21465 0.238435 -0.510124 -0.290413
4.34691 19.29591 5.84784 0.298165 1.342054 -0.398208
-----------------------------------------------------------------------------------
total drift: -0.026834 -0.012739 0.007354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.2194455771 eV
energy without entropy= -443.1761068824 energy(sigma->0) = -443.20499935
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.926 0.061 1.710
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.928 0.170 1.803
6 0.710 0.927 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.149 1.771
11 0.632 0.966 0.495 2.093
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.922 0.060 1.706
16 0.713 0.922 0.151 1.786
17 0.704 0.939 0.201 1.843
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.705 0.926 0.172 1.803
27 0.710 0.925 0.152 1.787
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.712 0.922 0.152 1.786
37 0.705 0.913 0.170 1.788
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.700
41 0.706 0.915 0.148 1.770
42 0.629 0.954 0.485 2.068
43 1.239 2.970 0.006 4.215
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.233 3.014 0.009 4.257
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.243 2.951 0.010 4.204
52 1.246 2.939 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.933 0.009 4.190
56 1.236 2.973 0.005 4.214
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.157 0.007 0.001 0.164
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.103 0.003 0.000 0.107
74 0.970 2.192 0.007 3.168
75 1.472 3.755 0.005 5.232
76 1.475 3.764 0.007 5.245
77 1.474 3.751 0.006 5.231
78 1.470 3.760 0.005 5.235
79 1.497 3.572 0.002 5.071
80 1.501 3.575 0.002 5.077
--------------------------------------------------
tot 61.80 110.47 5.07 177.34
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 841.698
User time (sec): 839.710
System time (sec): 1.988
Elapsed time (sec): 841.800
Maximum memory used (kb): 1591540.
Average memory used (kb): N/A
Minor page faults: 172789
Major page faults: 0
Voluntary context switches: 9208