./iterations/neb0_image06_iter40_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
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 2025.07.01 08:58:32
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
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
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!!)
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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.63 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 43 1.64 39 1.65 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.324 0.594 0.616- 39 1.62 94 1.63 99 1.63 51 1.64
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.61 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.811 0.657 0.653- 92 1.62 97 1.64 82 1.67 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.855 0.546- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.963 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.540 0.227 0.652- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.578 0.515 0.716- 95 1.67 100 1.68 92 1.69 101 1.73 94 2.07
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.439 0.596- 10 1.62 7 1.65
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.379 0.690 0.564- 14 1.62 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.519- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.919 0.538 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.201 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.61 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.109 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.62 3 1.63
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.717 0.587- 28 1.65 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.884 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.67
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.660 0.589 0.661- 24 1.62 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.603 0.676- 117 1.00 10 1.63 31 2.07
95 0.544 0.355 0.695- 30 1.61 31 1.67
96 0.541 0.273 0.584- 110 0.98 30 1.65
97 0.831 0.781 0.699- 112 0.97 24 1.64
98 0.120 0.367 0.673- 113 0.98 29 1.63
99 0.168 0.648 0.628- 114 0.97 10 1.63
100 0.694 0.483 0.768- 115 0.97 31 1.68
101 0.473 0.597 0.765- 116 0.95 31 1.73
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.613 0.228 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.97
115 0.781 0.531 0.766- 100 0.97
116 0.506 0.605 0.803- 101 0.95
117 0.387 0.642 0.714- 94 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.304143250 0.089728540 0.609563650
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343292010 0.347868910 0.536784000
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.324078220 0.594034020 0.616421720
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342629240 0.841068010 0.539144520
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810660480 0.123283630 0.617382290
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835098000 0.353328090 0.536207340
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811032950 0.656738540 0.652799780
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837466850 0.854628380 0.545531000
0.963379630 0.387496580 0.650996670
0.539865240 0.226659490 0.651660650
0.577559940 0.514919150 0.716324870
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302163380 0.188334380 0.553045980
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356913140 0.439152560 0.595609600
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195694850 0.407450980 0.513715520
0.263719420 0.072158670 0.356370560
0.151670250 0.071674110 0.637059740
0.010392970 0.146599630 0.336202620
0.896266920 0.230989920 0.658401950
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378559870 0.689650290 0.563573920
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374113470 0.945094590 0.591637220
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183621400 0.863956230 0.519465670
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919062520 0.538073430 0.678631330
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783127480 0.200685400 0.556170960
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919831650 0.429034050 0.585960390
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703038280 0.436737170 0.514444030
0.755190000 0.099409530 0.359906590
0.664949480 0.108580540 0.652554040
0.504645980 0.187864810 0.338000330
0.394233340 0.150161830 0.662726900
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829435730 0.716904180 0.586646130
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.883608020 0.979049030 0.594112760
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690306960 0.907007260 0.519287690
0.772605710 0.623934630 0.359856240
0.659974750 0.589464810 0.661140580
0.516571310 0.683355240 0.334295690
0.410477640 0.603193350 0.675867040
0.543949730 0.355296510 0.694883500
0.540743770 0.272871800 0.583772090
0.830576850 0.780669200 0.699243430
0.120438390 0.366931740 0.672931260
0.167603850 0.647924130 0.627797460
0.693987740 0.483091070 0.767592480
0.473104930 0.596898710 0.765342960
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.612728460 0.227898800 0.561210430
0.081176950 0.015099490 0.619007780
0.768636700 0.857988890 0.695204530
0.148035480 0.270113910 0.674356290
0.114510760 0.614314930 0.660171400
0.780630750 0.531289000 0.765855430
0.505553350 0.604530200 0.803487000
0.387040110 0.641735120 0.714092880
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
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
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 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.217E-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
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 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 = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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 59
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 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 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30414325 0.08972854 0.60956365
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34329201 0.34786891 0.53678400
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32407822 0.59403402 0.61642172
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34262924 0.84106801 0.53914452
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81066048 0.12328363 0.61738229
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83509800 0.35332809 0.53620734
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81103295 0.65673854 0.65279978
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83746685 0.85462838 0.54553100
0.96337963 0.38749658 0.65099667
0.53986524 0.22665949 0.65166065
0.57755994 0.51491915 0.71632487
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30216338 0.18833438 0.55304598
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35691314 0.43915256 0.59560960
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19569485 0.40745098 0.51371552
0.26371942 0.07215867 0.35637056
0.15167025 0.07167411 0.63705974
0.01039297 0.14659963 0.33620262
0.89626692 0.23098992 0.65840195
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37855987 0.68965029 0.56357392
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37411347 0.94509459 0.59163722
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18362140 0.86395623 0.51946567
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91906252 0.53807343 0.67863133
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78312748 0.20068540 0.55617096
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91983165 0.42903405 0.58596039
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70303828 0.43673717 0.51444403
0.75519000 0.09940953 0.35990659
0.66494948 0.10858054 0.65255404
0.50464598 0.18786481 0.33800033
0.39423334 0.15016183 0.66272690
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82943573 0.71690418 0.58664613
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88360802 0.97904903 0.59411276
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69030696 0.90700726 0.51928769
0.77260571 0.62393463 0.35985624
0.65997475 0.58946481 0.66114058
0.51657131 0.68335524 0.33429569
0.41047764 0.60319335 0.67586704
0.54394973 0.35529651 0.69488350
0.54074377 0.27287180 0.58377209
0.83057685 0.78066920 0.69924343
0.12043839 0.36693174 0.67293126
0.16760385 0.64792413 0.62779746
0.69398774 0.48309107 0.76759248
0.47310493 0.59689871 0.76534296
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61272846 0.22789880 0.56121043
0.08117695 0.01509949 0.61900778
0.76863670 0.85798889 0.69520453
0.14803548 0.27011391 0.67435629
0.11451076 0.61431493 0.66017140
0.78063075 0.53128900 0.76585543
0.50555335 0.60453020 0.80348700
0.38704011 0.64173512 0.71409288
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96366915 0.87434361 14.28066213
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34514720 3.38974598 12.57560378
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15792188 5.78845758 14.44133080
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33868896 8.19563583 12.63090529
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89933513 1.20131514 14.46383473
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13746214 3.44294197 12.56209398
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90296460 6.39947049 15.29358435
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16054498 8.32777242 12.78052570
9.38747940 3.77589067 15.25134167
5.26061966 2.20864260 15.26689718
5.62792887 5.01753697 16.78182983
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94437667 1.83519047 12.95658424
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47787585 4.27924307 13.95375111
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90691324 3.97033273 12.03516281
2.56976642 0.70313717 8.34893544
1.47792345 0.69841546 14.92483173
0.10127243 1.42851371 7.87644740
8.73351167 2.25083970 15.42483020
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68880851 6.72017311 13.20322945
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64548137 9.20930412 13.86068747
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78926568 8.41866597 12.16987549
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95563929 5.24315969 15.89875764
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63104477 1.95554276 13.02979528
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96313394 4.18064507 13.72769251
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85062997 4.25570674 12.05223011
7.35881302 0.96867827 8.43177642
6.47948052 1.05804353 15.28782723
4.91743192 1.83061483 7.91856357
3.84153582 1.46322492 15.52615374
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08228717 6.98574374 13.74375781
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.61015930 9.54016704 13.91868363
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72657192 8.83816898 12.16570583
7.52851727 6.07981869 8.43059684
6.43100516 5.74393374 15.48898994
5.03363615 6.65883213 7.83177245
3.99982548 5.87770902 15.83399674
5.30042023 3.46212289 16.27950828
5.26918033 2.65895014 13.67642572
8.09340661 7.60709050 16.38165132
1.17359021 3.57550029 15.76521822
1.63318555 6.31358006 14.70783800
6.76243861 4.70739398 17.98291099
4.61008583 5.81637204 17.93020996
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.97062219 2.22071883 13.14785837
0.79101418 0.14713426 14.50191619
7.48984197 8.36051830 16.28702926
1.44250509 2.63207638 15.79860337
1.11582949 5.98608126 15.46628430
7.60671583 5.17705003 17.94221594
4.92627362 5.89073572 18.82383632
3.77144268 6.25327236 16.72953948
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4240561E+04 (-0.2386370E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -76142.40137528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38401416
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00697211
eigenvalues EBANDS = -1927.83305010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.56097679 eV
energy without entropy = 4240.56794890 energy(sigma->0) = 4240.56330082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4668746E+04 (-0.4572601E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -76142.40137528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38401416
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01900526
eigenvalues EBANDS = -6596.60511143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.18510717 eV
energy without entropy = -428.20411243 energy(sigma->0) = -428.19144226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5142126E+03 (-0.5119666E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -76142.40137528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38401416
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01637913
eigenvalues EBANDS = -7110.81511205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.39773392 eV
energy without entropy = -942.41411305 energy(sigma->0) = -942.40319363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226605E+02 (-0.1221985E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -76142.40137528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38401416
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01641293
eigenvalues EBANDS = -7123.08119339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.66378147 eV
energy without entropy = -954.68019440 energy(sigma->0) = -954.66925244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4025579E+00 (-0.4020199E+00)
number of electron 560.0000240 magnetization
augmentation part 51.9215095 magnetization
Broyden mixing:
rms(total) = 0.81152E+01 rms(broyden)= 0.81096E+01
rms(prec ) = 0.84273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -76142.40137528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.38401416
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01625671
eigenvalues EBANDS = -7123.48359507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.06633937 eV
energy without entropy = -955.08259608 energy(sigma->0) = -955.07175827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081325E+03 (-0.4703361E+02)
number of electron 560.0000209 magnetization
augmentation part 42.2903176 magnetization
Broyden mixing:
rms(total) = 0.37516E+01 rms(broyden)= 0.37493E+01
rms(prec ) = 0.37846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -77458.46416897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.20268852
PAW double counting = 45846.19061188 -45449.58130852
entropy T*S EENTRO = 0.01164887
eigenvalues EBANDS = -5759.36891001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93382351 eV
energy without entropy = -846.94547238 energy(sigma->0) = -846.93770647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4655255E+00 (-0.1466637E+01)
number of electron 560.0000210 magnetization
augmentation part 41.5960335 magnetization
Broyden mixing:
rms(total) = 0.14572E+01 rms(broyden)= 0.14570E+01
rms(prec ) = 0.14857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.2768 1.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -77675.75748806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.36664097
PAW double counting = 65412.69112957 -65015.79667823
entropy T*S EENTRO = 0.01160210
eigenvalues EBANDS = -5553.05911907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46829802 eV
energy without entropy = -846.47990012 energy(sigma->0) = -846.47216538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3587061E+00 (-0.9715183E-01)
number of electron 560.0000210 magnetization
augmentation part 41.8138172 magnetization
Broyden mixing:
rms(total) = 0.59649E+00 rms(broyden)= 0.59647E+00
rms(prec ) = 0.61453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0849 1.0849 2.5021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -77780.55176114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.26422581
PAW double counting = 75312.98163632 -74916.14195176
entropy T*S EENTRO = 0.01161388
eigenvalues EBANDS = -5451.74896970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10959188 eV
energy without entropy = -846.12120576 energy(sigma->0) = -846.11346318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7365922E-01 (-0.4289667E-01)
number of electron 560.0000210 magnetization
augmentation part 41.7370249 magnetization
Broyden mixing:
rms(total) = 0.86868E-01 rms(broyden)= 0.86824E-01
rms(prec ) = 0.99849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
2.5175 1.0380 1.0380 1.4242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -77916.55110052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21059754
PAW double counting = 83182.13467825 -82785.87590414
entropy T*S EENTRO = 0.01161594
eigenvalues EBANDS = -5321.04143444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03593266 eV
energy without entropy = -846.04754860 energy(sigma->0) = -846.03980464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5051004E-02 (-0.7189729E-02)
number of electron 560.0000210 magnetization
augmentation part 41.6939435 magnetization
Broyden mixing:
rms(total) = 0.57708E-01 rms(broyden)= 0.57677E-01
rms(prec ) = 0.68605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
2.5570 1.6790 1.0258 1.0258 0.6748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -77945.09599632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77856958
PAW double counting = 82719.40495351 -82323.10376630
entropy T*S EENTRO = 0.01161467
eigenvalues EBANDS = -5293.10187151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03088165 eV
energy without entropy = -846.04249633 energy(sigma->0) = -846.03475321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6258022E-02 (-0.6646172E-03)
number of electron 560.0000210 magnetization
augmentation part 41.7076753 magnetization
Broyden mixing:
rms(total) = 0.32483E-01 rms(broyden)= 0.32479E-01
rms(prec ) = 0.44375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
2.4799 2.2961 1.0337 1.0337 1.0316 1.0316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -77959.63312463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90240364
PAW double counting = 82519.20554841 -82122.81722918
entropy T*S EENTRO = 0.01162854
eigenvalues EBANDS = -5278.76946511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02462363 eV
energy without entropy = -846.03625217 energy(sigma->0) = -846.02849981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6173461E-02 (-0.8195102E-03)
number of electron 560.0000210 magnetization
augmentation part 41.7082598 magnetization
Broyden mixing:
rms(total) = 0.12818E-01 rms(broyden)= 0.12804E-01
rms(prec ) = 0.24074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
2.9382 2.5112 1.1514 1.1514 0.9103 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -77983.07914755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06148697
PAW double counting = 82187.58619951 -81791.12440429
entropy T*S EENTRO = 0.01168147
eigenvalues EBANDS = -5255.54988100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01845017 eV
energy without entropy = -846.03013164 energy(sigma->0) = -846.02234400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.3762051E-03 (-0.5344847E-03)
number of electron 560.0000210 magnetization
augmentation part 41.7140727 magnetization
Broyden mixing:
rms(total) = 0.15109E-01 rms(broyden)= 0.15102E-01
rms(prec ) = 0.20280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
3.1763 2.5358 1.1717 1.1717 1.1464 1.1464 0.8791 0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78000.64223627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14848528
PAW double counting = 82105.82749820 -81709.31485981
entropy T*S EENTRO = 0.01175382
eigenvalues EBANDS = -5238.12432990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.01807397 eV
energy without entropy = -846.02982779 energy(sigma->0) = -846.02199191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2994704E-02 (-0.3569484E-03)
number of electron 560.0000210 magnetization
augmentation part 41.7119384 magnetization
Broyden mixing:
rms(total) = 0.10695E-01 rms(broyden)= 0.10685E-01
rms(prec ) = 0.14102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6416
3.6535 2.4414 2.4414 1.1401 1.1401 0.9701 0.9701 1.0088 1.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78011.64091284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18885852
PAW double counting = 82150.46038378 -81753.94752355
entropy T*S EENTRO = 0.01178730
eigenvalues EBANDS = -5227.16927658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02106867 eV
energy without entropy = -846.03285597 energy(sigma->0) = -846.02499777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5459296E-02 (-0.1597747E-03)
number of electron 560.0000210 magnetization
augmentation part 41.7106746 magnetization
Broyden mixing:
rms(total) = 0.44980E-02 rms(broyden)= 0.44913E-02
rms(prec ) = 0.61250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7600
5.1887 2.7939 2.4753 1.0855 1.0855 1.1080 1.1080 0.9247 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78024.30656142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22502489
PAW double counting = 82272.81199156 -81876.30640857
entropy T*S EENTRO = 0.01188118
eigenvalues EBANDS = -5214.53807033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02652797 eV
energy without entropy = -846.03840915 energy(sigma->0) = -846.03048836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2355770E-02 (-0.6268622E-04)
number of electron 560.0000210 magnetization
augmentation part 41.7081118 magnetization
Broyden mixing:
rms(total) = 0.40477E-02 rms(broyden)= 0.40457E-02
rms(prec ) = 0.46943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6994
5.5001 2.7751 2.4773 1.0948 1.0948 0.9094 0.9094 0.9818 0.9818 0.9845
0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78029.22700804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.23613556
PAW double counting = 82272.31197541 -81875.81203417
entropy T*S EENTRO = 0.01191431
eigenvalues EBANDS = -5209.62548151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02888374 eV
energy without entropy = -846.04079804 energy(sigma->0) = -846.03285517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9708933E-03 (-0.1678407E-04)
number of electron 560.0000210 magnetization
augmentation part 41.7088834 magnetization
Broyden mixing:
rms(total) = 0.25262E-02 rms(broyden)= 0.25252E-02
rms(prec ) = 0.30774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7483
5.8318 2.7594 2.4686 1.4472 1.4472 1.0964 1.0964 0.9574 0.9574 0.9323
0.9929 0.9929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78029.93395106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22971045
PAW double counting = 82260.15004040 -81863.64875148
entropy T*S EENTRO = 0.01191260
eigenvalues EBANDS = -5208.91443026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.02985463 eV
energy without entropy = -846.04176723 energy(sigma->0) = -846.03382550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1039711E-02 (-0.4071496E-05)
number of electron 560.0000210 magnetization
augmentation part 41.7090036 magnetization
Broyden mixing:
rms(total) = 0.11528E-02 rms(broyden)= 0.11522E-02
rms(prec ) = 0.16250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8818
7.1965 3.2192 2.5216 2.3736 0.9573 0.9573 1.1748 1.1748 0.8637 1.0360
1.0360 0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78030.57913935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22606117
PAW double counting = 82249.80932084 -81853.30975928
entropy T*S EENTRO = 0.01191511
eigenvalues EBANDS = -5208.26490754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03089434 eV
energy without entropy = -846.04280945 energy(sigma->0) = -846.03486604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.7709361E-03 (-0.3836258E-05)
number of electron 560.0000210 magnetization
augmentation part 41.7091595 magnetization
Broyden mixing:
rms(total) = 0.94534E-03 rms(broyden)= 0.94493E-03
rms(prec ) = 0.10950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
7.3312 3.2270 2.4967 2.4219 1.3104 1.3104 0.9853 0.9853 1.0614 1.0614
1.0798 0.9847 0.9100 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78031.23736111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22181068
PAW double counting = 82244.12998178 -81847.63188125
entropy T*S EENTRO = 0.01192124
eigenvalues EBANDS = -5207.60175134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03166528 eV
energy without entropy = -846.04358651 energy(sigma->0) = -846.03563902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1191610E-03 (-0.3045109E-05)
number of electron 560.0000210 magnetization
augmentation part 41.7090958 magnetization
Broyden mixing:
rms(total) = 0.74971E-03 rms(broyden)= 0.74869E-03
rms(prec ) = 0.84807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7971
7.4483 3.2990 2.5613 2.4471 1.2056 1.2056 1.0190 1.0190 1.0678 1.0678
0.9808 0.9100 0.9100 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78031.25983840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22316439
PAW double counting = 82243.93010755 -81847.43132326
entropy T*S EENTRO = 0.01192537
eigenvalues EBANDS = -5207.58143479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03178444 eV
energy without entropy = -846.04370980 energy(sigma->0) = -846.03575956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4993132E-04 (-0.3846549E-06)
number of electron 560.0000210 magnetization
augmentation part 41.7091876 magnetization
Broyden mixing:
rms(total) = 0.46422E-03 rms(broyden)= 0.46413E-03
rms(prec ) = 0.54963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
7.6804 3.6248 2.6768 2.4358 1.5844 1.5844 1.1079 1.1079 0.9842 0.9842
1.0887 1.0887 1.0447 0.9318 0.9318 0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78031.25381569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22257861
PAW double counting = 82243.20867175 -81846.70948812
entropy T*S EENTRO = 0.01192484
eigenvalues EBANDS = -5207.58732046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03183437 eV
energy without entropy = -846.04375921 energy(sigma->0) = -846.03580931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.7198971E-04 (-0.5529602E-06)
number of electron 560.0000210 magnetization
augmentation part 41.7091669 magnetization
Broyden mixing:
rms(total) = 0.25408E-03 rms(broyden)= 0.25374E-03
rms(prec ) = 0.29697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8881
8.1410 4.3862 2.8668 2.4857 1.5767 1.3721 1.3721 1.0073 1.0073 0.9805
0.9805 1.2052 1.0206 1.0206 0.8851 0.8851 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78031.27020608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22348926
PAW double counting = 82243.69044469 -81847.19059890
entropy T*S EENTRO = 0.01192626
eigenvalues EBANDS = -5207.57257629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03190636 eV
energy without entropy = -846.04383262 energy(sigma->0) = -846.03588178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1601853E-04 (-0.3402992E-06)
number of electron 560.0000210 magnetization
augmentation part 41.7091241 magnetization
Broyden mixing:
rms(total) = 0.29212E-03 rms(broyden)= 0.29197E-03
rms(prec ) = 0.31469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8526
8.1867 4.4899 2.8544 2.4993 1.6585 1.4094 1.4094 1.0915 1.0915 0.9816
0.9816 1.0582 1.0582 1.0953 0.9641 0.8689 0.8689 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78031.27861871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22403670
PAW double counting = 82243.74633259 -81847.24626016
entropy T*S EENTRO = 0.01192687
eigenvalues EBANDS = -5207.56495439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03192238 eV
energy without entropy = -846.04384925 energy(sigma->0) = -846.03589800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2265479E-05 (-0.1306147E-06)
number of electron 560.0000210 magnetization
augmentation part 41.7091241 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.35844372
-Hartree energ DENC = -78031.27934844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.22401874
PAW double counting = 82244.07240398 -81847.57237167
entropy T*S EENTRO = 0.01192653
eigenvalues EBANDS = -5207.56416850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.03192464 eV
energy without entropy = -846.04385118 energy(sigma->0) = -846.03590015
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.1751 2 -90.2245 3 -89.9596 4 -89.9875 5 -89.9001
6 -90.2006 7 -90.2004 8 -90.0626 9 -90.1692 10 -89.9394
11 -89.9667 12 -90.2439 13 -90.1902 14 -90.0921 15 -90.3211
16 -90.2023 17 -90.9550 18 -90.0010 19 -90.2140 20 -90.1698
21 -90.2216 22 -90.1120 23 -90.0994 24 -90.3509 25 -89.9853
26 -90.3991 27 -90.1677 28 -91.0739 29 -90.5641 30 -90.3323
31 -90.3121 32 -75.5040 33 -76.1490 34 -76.1030 35 -75.8107
36 -76.5173 37 -75.9643 38 -76.0972 39 -75.6357 40 -76.0686
41 -76.0848 42 -76.0752 43 -75.5290 44 -76.0896 45 -76.0677
46 -76.0940 47 -76.4697 48 -75.5291 49 -75.8409 50 -76.0570
51 -75.9213 52 -76.5007 53 -76.0589 54 -76.1125 55 -76.0045
56 -76.0598 57 -76.1456 58 -76.0588 59 -76.1739 60 -76.0192
61 -75.9819 62 -76.3317 63 -75.5341 64 -76.3452 65 -76.0865
66 -76.6714 67 -76.5634 68 -76.2684 69 -76.0638 70 -76.3372
71 -76.0777 72 -76.1464 73 -76.0596 74 -76.3173 75 -76.1599
76 -76.4660 77 -76.1885 78 -76.0515 79 -75.5581 80 -75.9536
81 -76.0477 82 -76.3577 83 -76.5604 84 -76.0836 85 -76.1066
86 -76.6941 87 -76.0592 88 -76.3247 89 -76.0460 90 -76.2392
91 -76.0725 92 -75.7082 93 -76.0916 94 -76.5909 95 -75.9611
96 -76.2081 97 -76.0213 98 -76.1512 99 -75.8484 100 -75.1718
101 -76.0447 102 -38.9919 103 -40.7425 104 -39.0306 105 -40.7185
106 -39.0034 107 -40.7774 108 -39.0358 109 -40.7779 110 -40.2069
111 -40.0938 112 -40.3668 113 -40.0019 114 -39.9740 115 -39.6274
116 -40.4125 117 -39.9923
E-fermi : -1.7538 XC(G=0): -6.1274 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1636 2.00000
2 -21.7544 2.00000
3 -21.7418 2.00000
4 -21.5766 2.00000
5 -21.5418 2.00000
6 -21.4531 2.00000
7 -21.4116 2.00000
8 -21.3827 2.00000
9 -21.3702 2.00000
10 -21.3642 2.00000
11 -21.3609 2.00000
12 -21.2837 2.00000
13 -21.2467 2.00000
14 -21.1623 2.00000
15 -21.0869 2.00000
16 -20.9562 2.00000
17 -20.9077 2.00000
18 -20.8886 2.00000
19 -20.8760 2.00000
20 -20.8560 2.00000
21 -20.8442 2.00000
22 -20.8161 2.00000
23 -20.8096 2.00000
24 -20.6879 2.00000
25 -20.5625 2.00000
26 -20.4564 2.00000
27 -20.4326 2.00000
28 -20.4209 2.00000
29 -20.3776 2.00000
30 -20.3714 2.00000
31 -20.3625 2.00000
32 -20.3366 2.00000
33 -20.2305 2.00000
34 -20.1762 2.00000
35 -20.1525 2.00000
36 -20.1412 2.00000
37 -20.0971 2.00000
38 -20.0540 2.00000
39 -20.0459 2.00000
40 -20.0182 2.00000
41 -19.9946 2.00000
42 -19.9602 2.00000
43 -19.9290 2.00000
44 -19.9046 2.00000
45 -19.8772 2.00000
46 -19.8386 2.00000
47 -19.8329 2.00000
48 -19.8108 2.00000
49 -19.8042 2.00000
50 -19.7829 2.00000
51 -19.7797 2.00000
52 -19.7677 2.00000
53 -19.7674 2.00000
54 -19.7618 2.00000
55 -19.7433 2.00000
56 -19.7227 2.00000
57 -19.7176 2.00000
58 -19.7062 2.00000
59 -19.7022 2.00000
60 -19.6961 2.00000
61 -19.6814 2.00000
62 -19.6706 2.00000
63 -19.6493 2.00000
64 -19.6316 2.00000
65 -19.6049 2.00000
66 -19.5836 2.00000
67 -19.5208 2.00000
68 -19.4640 2.00000
69 -19.3231 2.00000
70 -19.2539 2.00000
71 -11.5942 2.00000
72 -11.1779 2.00000
73 -10.9832 2.00000
74 -10.9721 2.00000
75 -10.8509 2.00000
76 -10.7749 2.00000
77 -10.7667 2.00000
78 -10.7168 2.00000
79 -10.6567 2.00000
80 -10.6544 2.00000
81 -10.3548 2.00000
82 -10.1216 2.00000
83 -10.0340 2.00000
84 -10.0119 2.00000
85 -9.8536 2.00000
86 -9.7956 2.00000
87 -9.7647 2.00000
88 -9.7284 2.00000
89 -9.7165 2.00000
90 -9.6418 2.00000
91 -9.5434 2.00000
92 -9.4096 2.00000
93 -9.0675 2.00000
94 -8.9729 2.00000
95 -8.9600 2.00000
96 -8.8630 2.00000
97 -8.8566 2.00000
98 -8.7883 2.00000
99 -8.7409 2.00000
100 -8.6428 2.00000
101 -8.6352 2.00000
102 -8.5820 2.00000
103 -8.4956 2.00000
104 -8.2982 2.00000
105 -8.2357 2.00000
106 -8.2005 2.00000
107 -8.1215 2.00000
108 -8.1030 2.00000
109 -8.0830 2.00000
110 -8.0580 2.00000
111 -8.0445 2.00000
112 -7.9758 2.00000
113 -7.9549 2.00000
114 -7.9412 2.00000
115 -7.8995 2.00000
116 -7.8752 2.00000
117 -7.8680 2.00000
118 -7.8133 2.00000
119 -7.7983 2.00000
120 -7.7936 2.00000
121 -7.7168 2.00000
122 -7.6765 2.00000
123 -7.6627 2.00000
124 -7.6370 2.00000
125 -7.6238 2.00000
126 -7.5940 2.00000
127 -7.5501 2.00000
128 -7.5367 2.00000
129 -7.4978 2.00000
130 -7.4627 2.00000
131 -7.4339 2.00000
132 -7.4131 2.00000
133 -7.3998 2.00000
134 -7.3819 2.00000
135 -7.3009 2.00000
136 -7.2681 2.00000
137 -7.1905 2.00000
138 -7.0098 2.00000
139 -6.9771 2.00000
140 -6.8437 2.00000
141 -6.6974 2.00000
142 -6.2930 2.00000
143 -6.0029 2.00000
144 -5.8980 2.00000
145 -5.7980 2.00000
146 -5.7204 2.00000
147 -5.7141 2.00000
148 -5.5946 2.00000
149 -5.5185 2.00000
150 -5.4944 2.00000
151 -5.4648 2.00000
152 -5.4400 2.00000
153 -5.4149 2.00000
154 -5.4009 2.00000
155 -5.3752 2.00000
156 -5.3375 2.00000
157 -5.3283 2.00000
158 -5.2854 2.00000
159 -5.2709 2.00000
160 -5.2488 2.00000
161 -5.2163 2.00000
162 -5.2022 2.00000
163 -5.1973 2.00000
164 -5.1626 2.00000
165 -5.1547 2.00000
166 -5.0899 2.00000
167 -5.0564 2.00000
168 -5.0240 2.00000
169 -4.9874 2.00000
170 -4.9763 2.00000
171 -4.9474 2.00000
172 -4.9313 2.00000
173 -4.8925 2.00000
174 -4.8912 2.00000
175 -4.8527 2.00000
176 -4.8350 2.00000
177 -4.8177 2.00000
178 -4.7883 2.00000
179 -4.7706 2.00000
180 -4.7337 2.00000
181 -4.7004 2.00000
182 -4.6838 2.00000
183 -4.6720 2.00000
184 -4.6414 2.00000
185 -4.6213 2.00000
186 -4.6019 2.00000
187 -4.5959 2.00000
188 -4.5768 2.00000
189 -4.5663 2.00000
190 -4.5067 2.00000
191 -4.4958 2.00000
192 -4.4793 2.00000
193 -4.4556 2.00000
194 -4.4416 2.00000
195 -4.3927 2.00000
196 -4.3770 2.00000
197 -4.3629 2.00000
198 -4.3516 2.00000
199 -4.2887 2.00000
200 -4.2776 2.00000
201 -4.2327 2.00000
202 -4.2266 2.00000
203 -4.2142 2.00000
204 -4.1901 2.00000
205 -4.1828 2.00000
206 -4.1717 2.00000
207 -4.1609 2.00000
208 -4.1289 2.00000
209 -4.1116 2.00000
210 -4.0677 2.00000
211 -4.0583 2.00000
212 -4.0210 2.00000
213 -3.9737 2.00000
214 -3.9610 2.00000
215 -3.9353 2.00000
216 -3.9040 2.00000
217 -3.9025 2.00000
218 -3.8791 2.00000
219 -3.8475 2.00000
220 -3.8350 2.00000
221 -3.7978 2.00000
222 -3.7409 2.00000
223 -3.7194 2.00000
224 -3.7104 2.00000
225 -3.6907 2.00000
226 -3.6646 2.00000
227 -3.6592 2.00000
228 -3.6391 2.00000
229 -3.6235 2.00000
230 -3.5984 2.00000
231 -3.5722 2.00000
232 -3.5527 2.00000
233 -3.5048 2.00000
234 -3.4956 2.00000
235 -3.4827 2.00000
236 -3.4598 2.00000
237 -3.4479 2.00000
238 -3.4385 2.00000
239 -3.4335 2.00000
240 -3.3908 2.00000
241 -3.3555 2.00000
242 -3.3384 2.00000
243 -3.3137 2.00000
244 -3.2740 2.00000
245 -3.2526 2.00000
246 -3.2367 2.00000
247 -3.2131 2.00000
248 -3.1844 2.00000
249 -3.1586 2.00000
250 -3.1535 2.00000
251 -3.1352 2.00000
252 -3.1138 2.00000
253 -3.0823 2.00000
254 -3.0595 2.00000
255 -3.0530 2.00000
256 -3.0363 2.00000
257 -3.0192 2.00000
258 -3.0139 2.00000
259 -2.9967 2.00000
260 -2.9634 2.00000
261 -2.9480 2.00000
262 -2.9395 2.00000
263 -2.9157 2.00000
264 -2.8893 2.00000
265 -2.8185 2.00000
266 -2.7889 2.00000
267 -2.7695 2.00000
268 -2.7488 2.00000
269 -2.7365 2.00000
270 -2.6883 2.00000
271 -2.6784 2.00000
272 -2.6465 2.00000
273 -2.6191 2.00000
274 -2.5853 2.00000
275 -2.5499 2.00000
276 -2.5236 2.00000
277 -2.4906 2.00000
278 -2.4593 2.00001
279 -2.2857 2.00110
280 -1.9241 2.00425
281 2.7110 -0.00000
282 3.0775 -0.00000
283 3.6766 0.00000
284 4.0983 0.00000
285 4.3462 0.00000
286 4.3717 0.00000
287 4.5119 0.00000
288 4.6642 0.00000
289 4.6934 0.00000
290 4.9008 0.00000
291 4.9965 0.00000
292 5.0701 0.00000
293 5.1146 0.00000
294 5.2460 0.00000
295 5.2695 0.00000
296 5.3662 0.00000
297 5.4008 0.00000
298 5.4246 0.00000
299 5.5653 0.00000
300 5.5756 0.00000
301 5.6720 0.00000
302 5.7151 0.00000
303 5.8179 0.00000
304 5.8750 0.00000
305 5.9104 0.00000
306 5.9746 0.00000
307 6.0418 0.00000
308 6.0873 0.00000
309 6.1519 0.00000
310 6.2009 0.00000
311 6.2191 0.00000
312 6.2587 0.00000
313 6.3527 0.00000
314 6.3668 0.00000
315 6.3912 0.00000
316 6.4452 0.00000
317 6.4594 0.00000
318 6.5091 0.00000
319 6.5306 0.00000
320 6.5781 0.00000
321 6.5995 0.00000
322 6.6209 0.00000
323 6.6261 0.00000
324 6.6784 0.00000
325 6.7076 0.00000
326 6.7306 0.00000
327 6.7665 0.00000
328 6.7990 0.00000
329 6.8351 0.00000
330 6.8565 0.00000
331 6.8960 0.00000
332 6.9148 0.00000
333 6.9540 0.00000
334 6.9764 0.00000
335 7.0127 0.00000
336 7.0290 0.00000
337 7.0838 0.00000
338 7.1011 0.00000
339 7.1433 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1442 2.00000
2 -21.7714 2.00000
3 -21.6712 2.00000
4 -21.6208 2.00000
5 -21.5716 2.00000
6 -21.5108 2.00000
7 -21.4346 2.00000
8 -21.3530 2.00000
9 -21.3229 2.00000
10 -21.3105 2.00000
11 -21.2911 2.00000
12 -21.2603 2.00000
13 -21.2584 2.00000
14 -21.2092 2.00000
15 -21.1952 2.00000
16 -21.1545 2.00000
17 -21.0027 2.00000
18 -20.9558 2.00000
19 -20.8466 2.00000
20 -20.8088 2.00000
21 -20.7953 2.00000
22 -20.7146 2.00000
23 -20.6474 2.00000
24 -20.5943 2.00000
25 -20.5747 2.00000
26 -20.5007 2.00000
27 -20.4872 2.00000
28 -20.4515 2.00000
29 -20.4024 2.00000
30 -20.3465 2.00000
31 -20.2576 2.00000
32 -20.2550 2.00000
33 -20.2227 2.00000
34 -20.2123 2.00000
35 -20.1627 2.00000
36 -20.1452 2.00000
37 -20.0987 2.00000
38 -20.0598 2.00000
39 -20.0200 2.00000
40 -19.9943 2.00000
41 -19.9695 2.00000
42 -19.9609 2.00000
43 -19.9223 2.00000
44 -19.9050 2.00000
45 -19.8740 2.00000
46 -19.8581 2.00000
47 -19.8382 2.00000
48 -19.8196 2.00000
49 -19.8171 2.00000
50 -19.7981 2.00000
51 -19.7868 2.00000
52 -19.7734 2.00000
53 -19.7706 2.00000
54 -19.7644 2.00000
55 -19.7457 2.00000
56 -19.7425 2.00000
57 -19.7376 2.00000
58 -19.7270 2.00000
59 -19.7085 2.00000
60 -19.7020 2.00000
61 -19.6912 2.00000
62 -19.6869 2.00000
63 -19.6710 2.00000
64 -19.6227 2.00000
65 -19.6023 2.00000
66 -19.5813 2.00000
67 -19.5201 2.00000
68 -19.4632 2.00000
69 -19.3225 2.00000
70 -19.2548 2.00000
71 -11.3662 2.00000
72 -11.2767 2.00000
73 -11.0587 2.00000
74 -11.0098 2.00000
75 -10.8771 2.00000
76 -10.7818 2.00000
77 -10.6148 2.00000
78 -10.5969 2.00000
79 -10.5844 2.00000
80 -10.4740 2.00000
81 -10.4435 2.00000
82 -10.4155 2.00000
83 -10.3829 2.00000
84 -10.1840 2.00000
85 -10.0481 2.00000
86 -9.8429 2.00000
87 -9.8166 2.00000
88 -9.6208 2.00000
89 -9.4985 2.00000
90 -9.2288 2.00000
91 -9.2032 2.00000
92 -9.1093 2.00000
93 -9.0840 2.00000
94 -9.0664 2.00000
95 -9.0444 2.00000
96 -9.0047 2.00000
97 -8.9908 2.00000
98 -8.9096 2.00000
99 -8.8285 2.00000
100 -8.7693 2.00000
101 -8.7248 2.00000
102 -8.5459 2.00000
103 -8.3875 2.00000
104 -8.3198 2.00000
105 -8.3143 2.00000
106 -8.1701 2.00000
107 -8.1261 2.00000
108 -8.0841 2.00000
109 -8.0768 2.00000
110 -8.0617 2.00000
111 -8.0221 2.00000
112 -7.9751 2.00000
113 -7.9420 2.00000
114 -7.9185 2.00000
115 -7.8942 2.00000
116 -7.8819 2.00000
117 -7.8495 2.00000
118 -7.8158 2.00000
119 -7.7693 2.00000
120 -7.7433 2.00000
121 -7.6902 2.00000
122 -7.6590 2.00000
123 -7.6538 2.00000
124 -7.6215 2.00000
125 -7.6136 2.00000
126 -7.5708 2.00000
127 -7.5699 2.00000
128 -7.5440 2.00000
129 -7.4898 2.00000
130 -7.4775 2.00000
131 -7.4565 2.00000
132 -7.4208 2.00000
133 -7.4155 2.00000
134 -7.3806 2.00000
135 -7.3276 2.00000
136 -7.3163 2.00000
137 -7.2774 2.00000
138 -7.0216 2.00000
139 -6.9609 2.00000
140 -6.8025 2.00000
141 -6.6848 2.00000
142 -6.3412 2.00000
143 -5.9863 2.00000
144 -5.8456 2.00000
145 -5.7745 2.00000
146 -5.7480 2.00000
147 -5.7450 2.00000
148 -5.5843 2.00000
149 -5.5633 2.00000
150 -5.5020 2.00000
151 -5.4609 2.00000
152 -5.4496 2.00000
153 -5.4260 2.00000
154 -5.4043 2.00000
155 -5.3333 2.00000
156 -5.3037 2.00000
157 -5.3013 2.00000
158 -5.2597 2.00000
159 -5.2468 2.00000
160 -5.2241 2.00000
161 -5.2099 2.00000
162 -5.1718 2.00000
163 -5.1593 2.00000
164 -5.1261 2.00000
165 -5.0954 2.00000
166 -5.0873 2.00000
167 -5.0732 2.00000
168 -5.0482 2.00000
169 -5.0221 2.00000
170 -4.9985 2.00000
171 -4.9898 2.00000
172 -4.9664 2.00000
173 -4.9440 2.00000
174 -4.9232 2.00000
175 -4.8763 2.00000
176 -4.8667 2.00000
177 -4.8206 2.00000
178 -4.7990 2.00000
179 -4.7834 2.00000
180 -4.7377 2.00000
181 -4.7254 2.00000
182 -4.7008 2.00000
183 -4.6585 2.00000
184 -4.6496 2.00000
185 -4.6243 2.00000
186 -4.6072 2.00000
187 -4.5813 2.00000
188 -4.5617 2.00000
189 -4.5281 2.00000
190 -4.5090 2.00000
191 -4.4860 2.00000
192 -4.4688 2.00000
193 -4.4348 2.00000
194 -4.4022 2.00000
195 -4.3760 2.00000
196 -4.3597 2.00000
197 -4.3307 2.00000
198 -4.3138 2.00000
199 -4.2887 2.00000
200 -4.2605 2.00000
201 -4.2284 2.00000
202 -4.1972 2.00000
203 -4.1877 2.00000
204 -4.1798 2.00000
205 -4.1724 2.00000
206 -4.1385 2.00000
207 -4.1069 2.00000
208 -4.0950 2.00000
209 -4.0828 2.00000
210 -4.0491 2.00000
211 -4.0372 2.00000
212 -4.0281 2.00000
213 -4.0103 2.00000
214 -3.9820 2.00000
215 -3.9579 2.00000
216 -3.9276 2.00000
217 -3.9166 2.00000
218 -3.8663 2.00000
219 -3.8595 2.00000
220 -3.8431 2.00000
221 -3.8300 2.00000
222 -3.8021 2.00000
223 -3.7881 2.00000
224 -3.7661 2.00000
225 -3.7189 2.00000
226 -3.6916 2.00000
227 -3.6611 2.00000
228 -3.6454 2.00000
229 -3.6429 2.00000
230 -3.6251 2.00000
231 -3.5989 2.00000
232 -3.5754 2.00000
233 -3.5465 2.00000
234 -3.5202 2.00000
235 -3.4976 2.00000
236 -3.4908 2.00000
237 -3.4616 2.00000
238 -3.4376 2.00000
239 -3.4080 2.00000
240 -3.3644 2.00000
241 -3.3380 2.00000
242 -3.3097 2.00000
243 -3.2888 2.00000
244 -3.2465 2.00000
245 -3.2334 2.00000
246 -3.2261 2.00000
247 -3.1809 2.00000
248 -3.1633 2.00000
249 -3.1443 2.00000
250 -3.1263 2.00000
251 -3.1123 2.00000
252 -3.1012 2.00000
253 -3.0864 2.00000
254 -3.0625 2.00000
255 -3.0519 2.00000
256 -3.0307 2.00000
257 -3.0187 2.00000
258 -2.9962 2.00000
259 -2.9852 2.00000
260 -2.9694 2.00000
261 -2.9486 2.00000
262 -2.9144 2.00000
263 -2.9005 2.00000
264 -2.8764 2.00000
265 -2.8243 2.00000
266 -2.8037 2.00000
267 -2.7979 2.00000
268 -2.7613 2.00000
269 -2.6973 2.00000
270 -2.6831 2.00000
271 -2.6694 2.00000
272 -2.6622 2.00000
273 -2.6204 2.00000
274 -2.6034 2.00000
275 -2.5709 2.00000
276 -2.5605 2.00000
277 -2.5100 2.00000
278 -2.5047 2.00000
279 -2.2896 2.00100
280 -1.9197 1.99436
281 2.9931 -0.00000
282 3.5073 -0.00000
283 3.5850 0.00000
284 3.8183 0.00000
285 4.0808 0.00000
286 4.2087 0.00000
287 4.5142 0.00000
288 4.6340 0.00000
289 4.6949 0.00000
290 4.7670 0.00000
291 4.8527 0.00000
292 4.9294 0.00000
293 5.0676 0.00000
294 5.1478 0.00000
295 5.2559 0.00000
296 5.4116 0.00000
297 5.4775 0.00000
298 5.5644 0.00000
299 5.6068 0.00000
300 5.6492 0.00000
301 5.7556 0.00000
302 5.7630 0.00000
303 5.8455 0.00000
304 5.9107 0.00000
305 5.9659 0.00000
306 5.9953 0.00000
307 6.0633 0.00000
308 6.1051 0.00000
309 6.1235 0.00000
310 6.1806 0.00000
311 6.2233 0.00000
312 6.2567 0.00000
313 6.3071 0.00000
314 6.3657 0.00000
315 6.3950 0.00000
316 6.4511 0.00000
317 6.4969 0.00000
318 6.5354 0.00000
319 6.5593 0.00000
320 6.5789 0.00000
321 6.6279 0.00000
322 6.6520 0.00000
323 6.6722 0.00000
324 6.7275 0.00000
325 6.7560 0.00000
326 6.8129 0.00000
327 6.8274 0.00000
328 6.8408 0.00000
329 6.8500 0.00000
330 6.8886 0.00000
331 6.8965 0.00000
332 6.9212 0.00000
333 6.9497 0.00000
334 6.9671 0.00000
335 6.9871 0.00000
336 7.0123 0.00000
337 7.0466 0.00000
338 7.0639 0.00000
339 7.1144 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1507 2.00000
2 -21.7505 2.00000
3 -21.6648 2.00000
4 -21.6282 2.00000
5 -21.5684 2.00000
6 -21.4843 2.00000
7 -21.4684 2.00000
8 -21.3599 2.00000
9 -21.3122 2.00000
10 -21.2859 2.00000
11 -21.2846 2.00000
12 -21.2596 2.00000
13 -21.2475 2.00000
14 -21.2341 2.00000
15 -21.2091 2.00000
16 -21.1852 2.00000
17 -21.0306 2.00000
18 -20.9667 2.00000
19 -20.8750 2.00000
20 -20.8209 2.00000
21 -20.7309 2.00000
22 -20.6670 2.00000
23 -20.6196 2.00000
24 -20.5668 2.00000
25 -20.5360 2.00000
26 -20.5221 2.00000
27 -20.5014 2.00000
28 -20.4892 2.00000
29 -20.4204 2.00000
30 -20.3682 2.00000
31 -20.3123 2.00000
32 -20.2641 2.00000
33 -20.2486 2.00000
34 -20.2205 2.00000
35 -20.1800 2.00000
36 -20.1119 2.00000
37 -20.0543 2.00000
38 -20.0480 2.00000
39 -20.0124 2.00000
40 -20.0046 2.00000
41 -19.9769 2.00000
42 -19.9350 2.00000
43 -19.9308 2.00000
44 -19.9008 2.00000
45 -19.8784 2.00000
46 -19.8438 2.00000
47 -19.8370 2.00000
48 -19.8244 2.00000
49 -19.8038 2.00000
50 -19.7879 2.00000
51 -19.7810 2.00000
52 -19.7686 2.00000
53 -19.7629 2.00000
54 -19.7608 2.00000
55 -19.7456 2.00000
56 -19.7359 2.00000
57 -19.7123 2.00000
58 -19.6956 2.00000
59 -19.6912 2.00000
60 -19.6831 2.00000
61 -19.6738 2.00000
62 -19.6687 2.00000
63 -19.6675 2.00000
64 -19.6557 2.00000
65 -19.6424 2.00000
66 -19.6269 2.00000
67 -19.5606 2.00000
68 -19.4940 2.00000
69 -19.3108 2.00000
70 -19.2531 2.00000
71 -11.3864 2.00000
72 -11.3245 2.00000
73 -11.1074 2.00000
74 -11.0167 2.00000
75 -10.8587 2.00000
76 -10.6824 2.00000
77 -10.6160 2.00000
78 -10.5068 2.00000
79 -10.4875 2.00000
80 -10.4688 2.00000
81 -10.4341 2.00000
82 -10.4066 2.00000
83 -10.3623 2.00000
84 -10.3449 2.00000
85 -9.9796 2.00000
86 -9.9562 2.00000
87 -9.9290 2.00000
88 -9.6330 2.00000
89 -9.3671 2.00000
90 -9.2054 2.00000
91 -9.1638 2.00000
92 -9.1271 2.00000
93 -9.1076 2.00000
94 -9.0871 2.00000
95 -9.0614 2.00000
96 -9.0282 2.00000
97 -8.9381 2.00000
98 -8.8820 2.00000
99 -8.7633 2.00000
100 -8.6514 2.00000
101 -8.5317 2.00000
102 -8.5121 2.00000
103 -8.4714 2.00000
104 -8.4423 2.00000
105 -8.3530 2.00000
106 -8.2984 2.00000
107 -8.2453 2.00000
108 -8.1850 2.00000
109 -8.1499 2.00000
110 -8.0899 2.00000
111 -8.0245 2.00000
112 -8.0121 2.00000
113 -7.9256 2.00000
114 -7.9063 2.00000
115 -7.8729 2.00000
116 -7.8439 2.00000
117 -7.8260 2.00000
118 -7.7780 2.00000
119 -7.7674 2.00000
120 -7.7311 2.00000
121 -7.6998 2.00000
122 -7.6819 2.00000
123 -7.6486 2.00000
124 -7.6014 2.00000
125 -7.5906 2.00000
126 -7.5832 2.00000
127 -7.5665 2.00000
128 -7.5335 2.00000
129 -7.5101 2.00000
130 -7.4846 2.00000
131 -7.4798 2.00000
132 -7.4688 2.00000
133 -7.4448 2.00000
134 -7.3710 2.00000
135 -7.3517 2.00000
136 -7.3196 2.00000
137 -7.1934 2.00000
138 -7.0114 2.00000
139 -6.9464 2.00000
140 -6.8346 2.00000
141 -6.6944 2.00000
142 -6.2856 2.00000
143 -5.9645 2.00000
144 -5.8971 2.00000
145 -5.7276 2.00000
146 -5.6561 2.00000
147 -5.5681 2.00000
148 -5.5651 2.00000
149 -5.5399 2.00000
150 -5.5045 2.00000
151 -5.4666 2.00000
152 -5.4426 2.00000
153 -5.4138 2.00000
154 -5.4079 2.00000
155 -5.3747 2.00000
156 -5.3604 2.00000
157 -5.3317 2.00000
158 -5.3032 2.00000
159 -5.2716 2.00000
160 -5.2441 2.00000
161 -5.1886 2.00000
162 -5.1523 2.00000
163 -5.1308 2.00000
164 -5.1090 2.00000
165 -5.0968 2.00000
166 -5.0836 2.00000
167 -5.0613 2.00000
168 -5.0152 2.00000
169 -5.0027 2.00000
170 -4.9858 2.00000
171 -4.9696 2.00000
172 -4.9568 2.00000
173 -4.9265 2.00000
174 -4.8999 2.00000
175 -4.8677 2.00000
176 -4.8377 2.00000
177 -4.8221 2.00000
178 -4.7988 2.00000
179 -4.7759 2.00000
180 -4.7645 2.00000
181 -4.7561 2.00000
182 -4.7038 2.00000
183 -4.6930 2.00000
184 -4.6798 2.00000
185 -4.6637 2.00000
186 -4.6382 2.00000
187 -4.6036 2.00000
188 -4.6007 2.00000
189 -4.5547 2.00000
190 -4.5190 2.00000
191 -4.4982 2.00000
192 -4.4912 2.00000
193 -4.4688 2.00000
194 -4.4557 2.00000
195 -4.4233 2.00000
196 -4.4011 2.00000
197 -4.3699 2.00000
198 -4.3515 2.00000
199 -4.2888 2.00000
200 -4.2443 2.00000
201 -4.2069 2.00000
202 -4.1954 2.00000
203 -4.1728 2.00000
204 -4.1710 2.00000
205 -4.1311 2.00000
206 -4.1194 2.00000
207 -4.1005 2.00000
208 -4.0754 2.00000
209 -4.0573 2.00000
210 -4.0457 2.00000
211 -4.0269 2.00000
212 -3.9930 2.00000
213 -3.9924 2.00000
214 -3.9665 2.00000
215 -3.9351 2.00000
216 -3.9214 2.00000
217 -3.8956 2.00000
218 -3.8783 2.00000
219 -3.8602 2.00000
220 -3.8505 2.00000
221 -3.8322 2.00000
222 -3.7864 2.00000
223 -3.7561 2.00000
224 -3.7378 2.00000
225 -3.7280 2.00000
226 -3.7201 2.00000
227 -3.6773 2.00000
228 -3.6513 2.00000
229 -3.6449 2.00000
230 -3.6060 2.00000
231 -3.5648 2.00000
232 -3.5498 2.00000
233 -3.5289 2.00000
234 -3.5079 2.00000
235 -3.5058 2.00000
236 -3.4639 2.00000
237 -3.4242 2.00000
238 -3.4223 2.00000
239 -3.4067 2.00000
240 -3.3428 2.00000
241 -3.3189 2.00000
242 -3.2768 2.00000
243 -3.2694 2.00000
244 -3.2548 2.00000
245 -3.2456 2.00000
246 -3.2327 2.00000
247 -3.2131 2.00000
248 -3.1883 2.00000
249 -3.1721 2.00000
250 -3.1663 2.00000
251 -3.1365 2.00000
252 -3.1235 2.00000
253 -3.1069 2.00000
254 -3.0973 2.00000
255 -3.0684 2.00000
256 -3.0521 2.00000
257 -3.0228 2.00000
258 -3.0041 2.00000
259 -2.9868 2.00000
260 -2.9516 2.00000
261 -2.9468 2.00000
262 -2.9331 2.00000
263 -2.9023 2.00000
264 -2.8717 2.00000
265 -2.8690 2.00000
266 -2.8135 2.00000
267 -2.7726 2.00000
268 -2.7235 2.00000
269 -2.7090 2.00000
270 -2.6882 2.00000
271 -2.6789 2.00000
272 -2.6602 2.00000
273 -2.6512 2.00000
274 -2.5920 2.00000
275 -2.5899 2.00000
276 -2.5052 2.00000
277 -2.5045 2.00000
278 -2.4783 2.00000
279 -2.3153 2.00053
280 -1.9242 2.00432
281 3.1911 -0.00000
282 3.4247 -0.00000
283 3.5613 -0.00000
284 3.5902 0.00000
285 4.1237 0.00000
286 4.1899 0.00000
287 4.5141 0.00000
288 4.6290 0.00000
289 4.6507 0.00000
290 4.6887 0.00000
291 4.8545 0.00000
292 5.0070 0.00000
293 5.1289 0.00000
294 5.1974 0.00000
295 5.3354 0.00000
296 5.3837 0.00000
297 5.5631 0.00000
298 5.5723 0.00000
299 5.6040 0.00000
300 5.6665 0.00000
301 5.7199 0.00000
302 5.7546 0.00000
303 5.7836 0.00000
304 5.8520 0.00000
305 5.8783 0.00000
306 5.9566 0.00000
307 6.0663 0.00000
308 6.1244 0.00000
309 6.1799 0.00000
310 6.1904 0.00000
311 6.2286 0.00000
312 6.2817 0.00000
313 6.3583 0.00000
314 6.4062 0.00000
315 6.4369 0.00000
316 6.4605 0.00000
317 6.4829 0.00000
318 6.5180 0.00000
319 6.5305 0.00000
320 6.5634 0.00000
321 6.5756 0.00000
322 6.6354 0.00000
323 6.6506 0.00000
324 6.6795 0.00000
325 6.6874 0.00000
326 6.7614 0.00000
327 6.8198 0.00000
328 6.8378 0.00000
329 6.8712 0.00000
330 6.8757 0.00000
331 6.8930 0.00000
332 6.9495 0.00000
333 6.9618 0.00000
334 6.9906 0.00000
335 7.0431 0.00000
336 7.0766 0.00000
337 7.1046 0.00000
338 7.1264 0.00000
339 7.1391 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1334 2.00000
2 -21.7472 2.00000
3 -21.6270 2.00000
4 -21.5685 2.00000
5 -21.5304 2.00000
6 -21.5131 2.00000
7 -21.4795 2.00000
8 -21.4394 2.00000
9 -21.4250 2.00000
10 -21.4157 2.00000
11 -21.3188 2.00000
12 -21.3057 2.00000
13 -21.2152 2.00000
14 -21.2032 2.00000
15 -21.1303 2.00000
16 -21.0856 2.00000
17 -20.9913 2.00000
18 -20.9433 2.00000
19 -20.8858 2.00000
20 -20.8212 2.00000
21 -20.7893 2.00000
22 -20.7297 2.00000
23 -20.6857 2.00000
24 -20.5878 2.00000
25 -20.5633 2.00000
26 -20.5342 2.00000
27 -20.4251 2.00000
28 -20.3797 2.00000
29 -20.3733 2.00000
30 -20.3255 2.00000
31 -20.2647 2.00000
32 -20.2456 2.00000
33 -20.1893 2.00000
34 -20.1394 2.00000
35 -20.1326 2.00000
36 -20.0925 2.00000
37 -20.0827 2.00000
38 -20.0671 2.00000
39 -20.0524 2.00000
40 -20.0305 2.00000
41 -20.0145 2.00000
42 -19.9687 2.00000
43 -19.9375 2.00000
44 -19.9116 2.00000
45 -19.8814 2.00000
46 -19.8520 2.00000
47 -19.8462 2.00000
48 -19.8239 2.00000
49 -19.8112 2.00000
50 -19.7860 2.00000
51 -19.7766 2.00000
52 -19.7694 2.00000
53 -19.7657 2.00000
54 -19.7552 2.00000
55 -19.7482 2.00000
56 -19.7412 2.00000
57 -19.7325 2.00000
58 -19.7252 2.00000
59 -19.7171 2.00000
60 -19.7016 2.00000
61 -19.6820 2.00000
62 -19.6662 2.00000
63 -19.6632 2.00000
64 -19.6568 2.00000
65 -19.6384 2.00000
66 -19.6226 2.00000
67 -19.5678 2.00000
68 -19.4905 2.00000
69 -19.3105 2.00000
70 -19.2530 2.00000
71 -11.2091 2.00000
72 -11.1066 2.00000
73 -11.0429 2.00000
74 -11.0150 2.00000
75 -10.9538 2.00000
76 -10.8829 2.00000
77 -10.7515 2.00000
78 -10.6845 2.00000
79 -10.6051 2.00000
80 -10.5892 2.00000
81 -10.5020 2.00000
82 -10.3537 2.00000
83 -10.2339 2.00000
84 -10.1873 2.00000
85 -10.0251 2.00000
86 -9.8364 2.00000
87 -9.7209 2.00000
88 -9.6065 2.00000
89 -9.4923 2.00000
90 -9.3753 2.00000
91 -9.3135 2.00000
92 -9.1561 2.00000
93 -9.1051 2.00000
94 -9.0171 2.00000
95 -8.9889 2.00000
96 -8.9303 2.00000
97 -8.8473 2.00000
98 -8.7770 2.00000
99 -8.6777 2.00000
100 -8.6653 2.00000
101 -8.6147 2.00000
102 -8.5365 2.00000
103 -8.5021 2.00000
104 -8.4787 2.00000
105 -8.3890 2.00000
106 -8.3567 2.00000
107 -8.3089 2.00000
108 -8.2407 2.00000
109 -8.1668 2.00000
110 -8.0444 2.00000
111 -7.9915 2.00000
112 -7.9729 2.00000
113 -7.9640 2.00000
114 -7.8731 2.00000
115 -7.8312 2.00000
116 -7.8065 2.00000
117 -7.7972 2.00000
118 -7.7564 2.00000
119 -7.7353 2.00000
120 -7.7234 2.00000
121 -7.7029 2.00000
122 -7.6746 2.00000
123 -7.6613 2.00000
124 -7.6244 2.00000
125 -7.6150 2.00000
126 -7.5960 2.00000
127 -7.5611 2.00000
128 -7.5537 2.00000
129 -7.5207 2.00000
130 -7.4953 2.00000
131 -7.4636 2.00000
132 -7.4461 2.00000
133 -7.4379 2.00000
134 -7.3836 2.00000
135 -7.3826 2.00000
136 -7.3327 2.00000
137 -7.2680 2.00000
138 -7.0295 2.00000
139 -6.9359 2.00000
140 -6.7858 2.00000
141 -6.6879 2.00000
142 -6.3391 2.00000
143 -5.9861 2.00000
144 -5.8166 2.00000
145 -5.7271 2.00000
146 -5.6262 2.00000
147 -5.6166 2.00000
148 -5.5831 2.00000
149 -5.5562 2.00000
150 -5.4900 2.00000
151 -5.4409 2.00000
152 -5.4318 2.00000
153 -5.3872 2.00000
154 -5.3828 2.00000
155 -5.3533 2.00000
156 -5.3464 2.00000
157 -5.3172 2.00000
158 -5.2660 2.00000
159 -5.2473 2.00000
160 -5.2154 2.00000
161 -5.2114 2.00000
162 -5.1856 2.00000
163 -5.1703 2.00000
164 -5.1260 2.00000
165 -5.1190 2.00000
166 -5.1000 2.00000
167 -5.0680 2.00000
168 -5.0604 2.00000
169 -5.0295 2.00000
170 -5.0094 2.00000
171 -4.9822 2.00000
172 -4.9445 2.00000
173 -4.9207 2.00000
174 -4.8915 2.00000
175 -4.8501 2.00000
176 -4.8330 2.00000
177 -4.8065 2.00000
178 -4.7913 2.00000
179 -4.7738 2.00000
180 -4.7668 2.00000
181 -4.7310 2.00000
182 -4.7220 2.00000
183 -4.7103 2.00000
184 -4.6855 2.00000
185 -4.6778 2.00000
186 -4.6447 2.00000
187 -4.5974 2.00000
188 -4.5945 2.00000
189 -4.5767 2.00000
190 -4.5459 2.00000
191 -4.5117 2.00000
192 -4.5048 2.00000
193 -4.4624 2.00000
194 -4.4227 2.00000
195 -4.3923 2.00000
196 -4.3525 2.00000
197 -4.3084 2.00000
198 -4.2755 2.00000
199 -4.2692 2.00000
200 -4.2438 2.00000
201 -4.2152 2.00000
202 -4.1769 2.00000
203 -4.1571 2.00000
204 -4.1515 2.00000
205 -4.1184 2.00000
206 -4.1042 2.00000
207 -4.0926 2.00000
208 -4.0706 2.00000
209 -4.0524 2.00000
210 -4.0345 2.00000
211 -4.0204 2.00000
212 -4.0151 2.00000
213 -3.9791 2.00000
214 -3.9365 2.00000
215 -3.9348 2.00000
216 -3.9095 2.00000
217 -3.9075 2.00000
218 -3.8763 2.00000
219 -3.8521 2.00000
220 -3.8323 2.00000
221 -3.8252 2.00000
222 -3.8152 2.00000
223 -3.7822 2.00000
224 -3.7700 2.00000
225 -3.7628 2.00000
226 -3.7507 2.00000
227 -3.7197 2.00000
228 -3.6827 2.00000
229 -3.6725 2.00000
230 -3.6527 2.00000
231 -3.6223 2.00000
232 -3.6078 2.00000
233 -3.5751 2.00000
234 -3.5268 2.00000
235 -3.4906 2.00000
236 -3.4703 2.00000
237 -3.4560 2.00000
238 -3.4099 2.00000
239 -3.3639 2.00000
240 -3.3617 2.00000
241 -3.3431 2.00000
242 -3.3326 2.00000
243 -3.2970 2.00000
244 -3.2492 2.00000
245 -3.2326 2.00000
246 -3.2191 2.00000
247 -3.1997 2.00000
248 -3.1544 2.00000
249 -3.1232 2.00000
250 -3.1221 2.00000
251 -3.0887 2.00000
252 -3.0860 2.00000
253 -3.0633 2.00000
254 -3.0573 2.00000
255 -3.0427 2.00000
256 -3.0237 2.00000
257 -3.0069 2.00000
258 -2.9959 2.00000
259 -2.9759 2.00000
260 -2.9637 2.00000
261 -2.9618 2.00000
262 -2.9339 2.00000
263 -2.9047 2.00000
264 -2.8808 2.00000
265 -2.8157 2.00000
266 -2.8104 2.00000
267 -2.7973 2.00000
268 -2.7665 2.00000
269 -2.7534 2.00000
270 -2.6878 2.00000
271 -2.6642 2.00000
272 -2.6467 2.00000
273 -2.6164 2.00000
274 -2.6011 2.00000
275 -2.5915 2.00000
276 -2.5692 2.00000
277 -2.5468 2.00000
278 -2.5257 2.00000
279 -2.3180 2.00049
280 -1.9195 1.99394
281 3.3859 -0.00000
282 3.7297 0.00000
283 3.9051 0.00000
284 3.9599 0.00000
285 3.9963 0.00000
286 4.0223 0.00000
287 4.1759 0.00000
288 4.3027 0.00000
289 4.5283 0.00000
290 4.6111 0.00000
291 4.7131 0.00000
292 4.7437 0.00000
293 4.9752 0.00000
294 5.0817 0.00000
295 5.2211 0.00000
296 5.2713 0.00000
297 5.3714 0.00000
298 5.3947 0.00000
299 5.4882 0.00000
300 5.5555 0.00000
301 5.6503 0.00000
302 5.7602 0.00000
303 5.8911 0.00000
304 6.0112 0.00000
305 6.0775 0.00000
306 6.1346 0.00000
307 6.1756 0.00000
308 6.2511 0.00000
309 6.2685 0.00000
310 6.3398 0.00000
311 6.4094 0.00000
312 6.4232 0.00000
313 6.4279 0.00000
314 6.4491 0.00000
315 6.4785 0.00000
316 6.5194 0.00000
317 6.5621 0.00000
318 6.5975 0.00000
319 6.6078 0.00000
320 6.6276 0.00000
321 6.6757 0.00000
322 6.6989 0.00000
323 6.7366 0.00000
324 6.7648 0.00000
325 6.8012 0.00000
326 6.8284 0.00000
327 6.8592 0.00000
328 6.8770 0.00000
329 6.8902 0.00000
330 6.9165 0.00000
331 6.9402 0.00000
332 6.9592 0.00000
333 6.9781 0.00000
334 6.9926 0.00000
335 7.0134 0.00000
336 7.0505 0.00000
337 7.0616 0.00000
338 7.1118 0.00000
339 7.1591 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.194 26.785 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.785 37.381 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.984 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.899 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.199 0.008 0.075 -0.081 -0.005 -0.033
-7.078 3.881 -0.117 -0.003 -0.042 0.047 0.003 0.019
0.199 -0.117 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.008 -0.003 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.018
-0.005 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57483.21695 57349.53029-68795.57726 -26.76890 336.74383 -102.74553
Hartree 67557.03989 67144.74464-56670.50086 20.82241 336.85224 -14.11801
E(xc) -2611.19891 -2609.66105 -2610.73604 0.73997 -0.15697 -0.27567
Local ************************117579.67949 28.38952 -679.20499 75.29410
n-local -804.99616 -797.18742 -781.95327 -10.01188 -1.41642 -3.81032
augment 337.16148 332.05995 329.07578 -0.20428 0.50346 3.04395
Kinetic 10555.66399 10473.28239 10425.02224 -4.70928 6.91284 45.83375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8363315 -26.1983449 -41.3927201 8.2575489 0.2339921 3.2222672
in kB -11.4059853 -18.8691388 -29.8127605 5.9474305 0.1685308 2.3208110
external PRESSURE = -20.0292949 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.472E+01 0.109E+02 0.733E+02 -.427E+01 -.101E+02 -.730E+02 -.449E+00 -.744E+00 -.111E+00 -.545E-04 -.749E-04 0.104E-04
0.230E+01 0.776E+01 0.231E+03 -.245E+01 -.755E+01 -.231E+03 0.749E-01 -.270E+00 -.380E+00 -.314E-04 -.391E-04 0.304E-03
0.413E+02 0.575E+02 -.457E+03 -.413E+02 -.585E+02 0.457E+03 -.227E+00 0.969E+00 -.181E+00 -.116E-03 -.422E-04 -.892E-05
0.225E+01 -.920E+01 0.508E+03 -.258E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.140E+01 0.210E-03 -.397E-03 0.600E-03
0.175E+02 -.576E+00 -.770E+02 -.148E+02 0.167E+01 0.776E+02 -.273E+01 -.635E+00 -.103E+01 -.214E-03 -.130E-03 -.131E-03
0.817E+01 0.280E+00 0.375E+03 -.798E+01 -.107E+00 -.375E+03 -.192E+00 -.157E+00 0.227E+00 -.176E-03 -.579E-04 0.608E-03
-.751E+01 0.440E+01 -.214E+03 0.126E+01 -.219E+01 0.215E+03 0.615E+01 -.205E+01 -.685E+00 0.154E-03 -.414E-03 -.418E-04
-.499E-01 0.116E+00 0.747E+02 -.712E-01 -.277E+00 -.743E+02 0.130E-01 -.338E-01 -.453E-01 -.326E-04 0.117E-04 -.779E-05
-.331E+00 0.566E+01 0.228E+03 0.222E+00 -.530E+01 -.227E+03 0.853E-01 -.352E+00 -.318E+00 0.133E-04 0.634E-05 0.332E-03
0.317E+02 -.624E+02 -.440E+03 -.334E+02 0.617E+02 0.440E+03 0.122E+01 0.560E+00 -.185E+00 0.211E-04 0.917E-04 0.677E-03
0.303E+01 -.145E+02 0.509E+03 -.328E+01 0.171E+02 -.511E+03 0.246E+00 -.262E+01 0.155E+01 0.206E-03 -.314E-04 0.476E-03
0.118E+02 0.206E+01 -.102E+03 -.112E+02 -.254E+01 0.102E+03 -.350E+00 0.299E+00 0.582E+00 -.238E-03 0.739E-04 0.146E-03
0.664E+01 -.219E+01 0.374E+03 -.658E+01 0.218E+01 -.374E+03 -.712E-01 -.305E-01 0.306E+00 -.168E-03 0.145E-03 0.524E-03
0.427E+01 0.162E+02 -.270E+03 -.341E+01 -.154E+02 0.271E+03 -.848E+00 -.923E+00 -.111E+01 -.108E-03 0.321E-03 0.340E-04
-.393E+01 -.162E+01 0.810E+02 0.401E+01 0.120E+01 -.813E+02 -.428E-01 0.386E+00 0.186E+00 0.251E-04 -.538E-05 0.210E-03
-.647E+01 0.636E+01 0.227E+03 0.647E+01 -.605E+01 -.227E+03 0.751E-01 -.319E+00 0.173E+00 0.322E-04 -.309E-04 0.354E-03
-.428E+02 0.937E+02 -.490E+03 0.400E+02 -.891E+02 0.488E+03 0.285E+01 -.458E+01 0.227E+01 -.919E-05 -.211E-04 0.229E-03
-.578E+01 -.440E+01 0.511E+03 0.539E+01 0.716E+01 -.512E+03 0.444E+00 -.278E+01 0.151E+01 0.125E-03 -.437E-03 0.733E-03
0.100E+01 -.163E+02 -.654E+02 -.158E+01 0.175E+02 0.651E+02 0.387E+00 -.340E+00 0.169E+00 0.186E-03 -.294E-03 -.142E-03
-.127E+01 0.701E+00 0.381E+03 0.131E+01 -.690E+00 -.380E+03 -.151E-01 0.287E-01 -.399E+00 0.432E-04 -.730E-04 0.606E-03
-.825E+01 -.226E+02 -.228E+03 0.111E+02 0.224E+02 0.227E+03 -.291E+01 0.256E+00 0.141E+01 -.878E-04 -.378E-03 0.216E-03
-.297E+01 -.842E+01 0.748E+02 0.279E+01 0.747E+01 -.743E+02 0.128E+00 0.893E+00 -.281E+00 0.385E-04 0.105E-03 -.618E-04
0.154E-01 0.453E+01 0.232E+03 0.364E+00 -.430E+01 -.232E+03 -.311E+00 -.198E+00 0.179E+00 -.432E-05 0.287E-04 0.345E-03
-.338E+02 -.703E+02 -.457E+03 0.294E+02 0.720E+02 0.463E+03 0.419E+01 -.172E+01 -.533E+01 0.104E-03 -.174E-03 0.295E-03
-.653E+01 -.676E+01 0.512E+03 0.600E+01 0.954E+01 -.513E+03 0.569E+00 -.278E+01 0.152E+01 0.147E-03 -.229E-04 0.679E-03
-.435E+01 0.269E+01 -.104E+03 0.330E+01 -.425E+01 0.102E+03 0.148E+01 0.866E+00 0.246E+01 0.229E-03 0.227E-03 0.186E-04
-.266E+01 -.645E+01 0.385E+03 0.245E+01 0.608E+01 -.385E+03 0.211E+00 0.378E+00 -.143E+00 0.512E-05 0.128E-03 0.583E-03
-.279E+02 0.189E+02 -.283E+03 0.248E+02 -.190E+02 0.282E+03 0.315E+01 0.265E+00 0.798E+00 0.521E-04 0.258E-03 0.156E-03
-.278E+02 0.232E+02 -.549E+03 0.311E+02 -.229E+02 0.547E+03 -.320E+01 -.321E+00 0.262E+01 -.247E-03 -.150E-03 0.679E-03
-.154E+02 0.621E+02 -.571E+03 0.121E+02 -.613E+02 0.568E+03 0.316E+01 -.555E+00 0.322E+01 0.552E-03 -.261E-03 0.150E-03
0.246E+02 -.219E+02 -.551E+03 -.171E+02 0.201E+02 0.554E+03 -.723E+01 0.172E+01 -.352E+01 0.719E-04 -.430E-05 0.239E-03
0.762E+02 -.480E+02 0.902E+03 -.961E+02 0.411E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 0.193E-03 0.136E-03 0.317E-03
0.521E+02 -.255E+02 -.116E+03 -.624E+02 0.377E+02 0.129E+03 0.103E+02 -.122E+02 -.130E+02 -.232E-03 0.197E-04 -.266E-04
0.108E+03 0.540E+01 0.457E+03 -.132E+03 -.712E+01 -.457E+03 0.240E+02 0.175E+01 -.421E+00 -.164E-03 -.134E-03 0.733E-03
0.855E+02 0.997E+02 -.343E+03 -.943E+02 -.110E+03 0.324E+03 0.889E+01 0.103E+02 0.183E+02 -.158E-04 -.227E-03 -.820E-05
-.381E+02 0.794E+02 0.863E+03 0.316E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 -.497E-04 -.823E-03 0.445E-03
-.621E+02 -.284E+02 0.694E+02 0.805E+02 0.380E+02 -.783E+02 -.184E+02 -.977E+01 0.873E+01 -.131E-03 -.110E-03 -.182E-03
-.857E+02 0.656E+01 0.447E+03 0.107E+03 -.913E+01 -.447E+03 -.211E+02 0.247E+01 -.234E+00 -.537E-04 -.608E-05 0.933E-03
0.250E+02 -.245E+02 -.614E+03 -.159E+02 0.106E+02 0.631E+03 -.925E+01 0.139E+02 -.169E+02 0.753E-04 -.115E-03 0.332E-03
0.168E+02 0.975E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.371E+01 0.230E+02 0.420E+01 -.168E-03 -.319E-03 0.119E-02
0.616E+02 -.699E+01 -.915E+02 -.756E+02 0.406E+01 0.757E+02 0.137E+02 0.228E+01 0.170E+02 0.228E-03 -.303E-03 -.232E-03
0.167E+02 -.937E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.173E+01 -.212E+02 -.460E+01 -.178E-03 0.128E-05 0.114E-02
0.481E+02 -.835E+02 -.323E+03 -.531E+02 0.100E+03 0.339E+03 0.501E+01 -.168E+02 -.160E+02 -.212E-03 -.291E-03 -.229E-03
-.214E+02 0.974E+02 0.159E+03 0.282E+02 -.119E+03 -.150E+03 -.676E+01 0.217E+02 -.915E+01 -.291E-04 -.252E-04 0.979E-04
0.827E+02 0.907E+02 -.859E+03 -.858E+02 -.748E+02 0.889E+03 0.298E+01 -.159E+02 -.301E+02 -.500E-03 0.283E-03 0.578E-04
-.255E+02 -.454E+02 0.303E+03 0.320E+02 0.586E+02 -.313E+03 -.656E+01 -.132E+02 0.105E+02 0.215E-04 -.654E-04 0.254E-03
-.608E+02 0.117E+03 -.938E+03 0.651E+02 -.124E+03 0.960E+03 -.433E+01 0.763E+01 -.221E+02 -.926E-04 0.491E-04 0.903E-03
0.895E+02 -.470E+02 0.892E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.310E-03 -.271E-05 0.986E-03
0.733E+02 -.450E+02 -.691E+02 -.887E+02 0.541E+02 0.785E+02 0.152E+02 -.898E+01 -.985E+01 -.162E-03 -.330E-04 -.221E-03
0.103E+03 -.298E+00 0.455E+03 -.127E+03 -.117E+01 -.455E+03 0.241E+02 0.154E+01 -.611E+00 -.102E-03 0.923E-04 0.742E-03
-.708E+02 -.894E+01 -.429E+03 0.889E+02 -.365E+01 0.416E+03 -.182E+02 0.126E+02 0.128E+02 0.183E-04 0.247E-03 0.154E-03
-.462E+02 0.852E+02 0.861E+03 0.403E+02 -.114E+03 -.845E+03 0.585E+01 0.288E+02 -.160E+02 -.104E-03 0.241E-03 0.600E-03
-.509E+02 -.411E+02 0.594E+02 0.655E+02 0.517E+02 -.702E+02 -.146E+02 -.105E+02 0.108E+02 -.144E-03 0.975E-04 -.124E-03
-.892E+02 0.385E+01 0.447E+03 0.111E+03 -.557E+01 -.446E+03 -.219E+02 0.167E+01 -.366E+00 -.668E-04 0.301E-04 0.766E-03
-.674E+02 0.756E+02 -.699E+03 0.874E+02 -.840E+02 0.716E+03 -.200E+02 0.837E+01 -.170E+02 0.247E-03 0.175E-03 0.128E-03
0.100E+02 0.949E+02 0.693E+03 -.123E+02 -.118E+03 -.696E+03 0.226E+01 0.232E+02 0.229E+01 -.161E-03 0.169E-03 0.118E-02
0.454E+02 0.278E+02 -.142E+03 -.567E+02 -.319E+02 0.125E+03 0.116E+02 0.428E+01 0.171E+02 0.137E-03 0.222E-03 -.220E-03
0.183E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.160E+01 -.211E+02 -.394E+01 -.207E-03 0.261E-03 0.908E-03
0.589E+02 0.930E+01 -.402E+03 -.705E+02 -.779E+01 0.419E+03 0.117E+02 -.150E+01 -.168E+02 -.326E-03 0.193E-03 -.236E-04
-.355E+02 0.767E+02 0.131E+03 0.449E+02 -.959E+02 -.118E+03 -.933E+01 0.192E+02 -.134E+02 -.153E-04 -.230E-05 0.383E-04
-.410E+02 -.394E+02 0.345E+03 0.519E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.157E+02 0.675E-05 0.384E-05 0.338E-03
-.111E+03 -.632E+02 -.921E+03 0.121E+03 0.700E+02 0.943E+03 -.967E+01 -.688E+01 -.225E+02 0.174E-04 -.409E-03 0.989E-03
0.688E+02 -.476E+02 0.909E+03 -.902E+02 0.410E+02 -.933E+03 0.214E+02 0.663E+01 0.247E+02 0.388E-04 0.227E-03 0.771E-03
0.528E+02 -.179E+02 -.119E+03 -.659E+02 0.317E+02 0.133E+03 0.132E+02 -.138E+02 -.145E+02 0.164E-03 0.110E-03 0.310E-04
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.109E+02 0.120E+02 0.997E-04 -.138E-03 0.869E-03
-.175E+02 0.112E+03 -.346E+03 0.763E+01 -.127E+03 0.327E+03 0.980E+01 0.150E+02 0.190E+02 0.159E-04 -.348E-03 -.642E-04
-.575E+02 0.824E+02 0.855E+03 0.542E+02 -.111E+03 -.839E+03 0.329E+01 0.289E+02 -.168E+02 0.319E-03 -.724E-03 0.663E-03
-.785E+02 -.452E+02 0.116E+03 0.966E+02 0.567E+02 -.130E+03 -.180E+02 -.115E+02 0.134E+02 0.131E-03 -.111E-03 -.670E-04
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.328E+03 -.714E+01 0.123E+02 -.158E+02 0.574E-04 -.202E-04 0.768E-03
-.706E+02 -.106E+03 -.491E+03 0.804E+02 0.130E+03 0.485E+03 -.981E+01 -.240E+02 0.577E+01 -.171E-03 -.188E-03 0.425E-03
-.309E-01 0.701E+02 0.696E+03 0.453E+00 -.869E+02 -.699E+03 -.345E+00 0.168E+02 0.350E+01 0.237E-03 -.301E-03 0.996E-03
0.768E+01 0.622E+02 -.127E+03 -.120E+02 -.780E+02 0.113E+03 0.548E+01 0.155E+02 0.122E+02 -.204E-03 -.255E-03 -.100E-03
0.549E+01 -.823E+02 0.642E+03 -.831E+01 0.102E+03 -.637E+03 0.275E+01 -.197E+02 -.505E+01 0.821E-04 -.108E-03 0.128E-02
-.892E+01 -.145E+03 -.321E+03 0.191E+01 0.166E+03 0.335E+03 0.701E+01 -.210E+02 -.137E+02 0.216E-03 -.243E-03 -.561E-04
-.312E+02 0.591E+02 0.146E+03 0.363E+02 -.742E+02 -.134E+03 -.525E+01 0.152E+02 -.120E+02 0.956E-05 0.112E-04 0.287E-03
0.891E+01 0.209E+03 -.906E+03 -.156E+02 -.231E+03 0.921E+03 0.678E+01 0.222E+02 -.156E+02 0.344E-03 -.133E-03 0.639E-03
-.146E+02 -.616E+02 0.290E+03 0.180E+02 0.779E+02 -.299E+03 -.337E+01 -.163E+02 0.889E+01 0.626E-04 0.168E-05 0.340E-03
0.754E+02 0.130E+03 -.995E+03 -.870E+02 -.134E+03 0.102E+04 0.113E+02 0.352E+01 -.293E+02 0.217E-03 0.189E-03 0.385E-03
0.709E+02 -.472E+02 0.904E+03 -.930E+02 0.413E+02 -.928E+03 0.222E+02 0.591E+01 0.238E+02 0.739E-04 -.173E-03 0.134E-02
0.453E+02 -.584E+02 -.111E+03 -.564E+02 0.706E+02 0.126E+03 0.110E+02 -.121E+02 -.155E+02 0.241E-03 -.744E-04 -.349E-03
0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.139E+02 0.721E-04 0.937E-04 0.959E-03
-.143E+02 0.405E+01 -.489E+03 0.158E+02 -.194E+02 0.478E+03 -.144E+01 0.154E+02 0.103E+02 -.293E-04 0.501E-04 0.161E-03
-.550E+02 0.820E+02 0.856E+03 0.506E+02 -.111E+03 -.839E+03 0.438E+01 0.289E+02 -.167E+02 0.331E-03 0.252E-03 0.102E-02
-.606E+02 -.366E+02 0.808E+02 0.757E+02 0.486E+02 -.937E+02 -.151E+02 -.119E+02 0.128E+02 0.105E-03 0.157E-03 -.942E-04
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 0.998E-04 0.712E-04 0.655E-03
-.105E+03 0.590E+02 -.648E+03 0.123E+03 -.662E+02 0.655E+03 -.186E+02 0.714E+01 -.721E+01 -.158E-04 0.232E-03 0.120E-03
0.446E+01 0.491E+02 0.701E+03 -.453E+01 -.641E+02 -.705E+03 0.150E+00 0.150E+02 0.371E+01 0.209E-03 0.250E-03 0.903E-03
0.459E+02 0.624E+02 -.182E+03 -.601E+02 -.756E+02 0.167E+03 0.133E+02 0.135E+02 0.174E+02 -.176E-03 0.136E-03 -.879E-04
0.117E+01 -.921E+02 0.655E+03 -.334E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.406E+01 0.123E-03 0.210E-03 0.107E-02
0.242E+02 0.151E+02 -.388E+03 -.341E+02 -.849E+01 0.400E+03 0.977E+01 -.658E+01 -.120E+02 0.204E-03 0.272E-03 0.420E-04
-.362E+02 0.228E+02 0.127E+03 0.459E+02 -.302E+02 -.112E+03 -.974E+01 0.741E+01 -.146E+02 -.301E-04 0.205E-04 0.167E-03
0.368E+02 -.106E+03 -.639E+03 -.539E+02 0.105E+03 0.620E+03 0.169E+02 0.617E+00 0.189E+02 0.266E-03 -.996E-04 0.556E-03
-.233E+02 -.528E+02 0.302E+03 0.289E+02 0.659E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 0.459E-04 0.583E-04 0.297E-03
0.764E+02 -.145E+03 -.792E+03 -.592E+02 0.138E+03 0.787E+03 -.169E+02 0.660E+01 0.538E+01 0.114E-03 -.154E-03 0.742E-03
0.380E+02 0.104E+03 -.915E+03 -.436E+02 -.106E+03 0.927E+03 0.572E+01 0.217E+01 -.122E+02 0.314E-03 -.142E-03 0.944E-03
-.303E+01 -.188E+01 -.488E+03 -.178E+02 0.256E+02 0.480E+03 0.208E+02 -.236E+02 0.775E+01 0.302E-03 -.135E-03 0.354E-04
-.938E+02 -.173E+03 -.943E+03 0.122E+03 0.167E+03 0.970E+03 -.280E+02 0.663E+01 -.264E+02 -.281E-03 -.890E-04 0.860E-04
-.921E+02 0.839E+01 -.922E+03 0.114E+03 0.225E+02 0.932E+03 -.218E+02 -.308E+02 -.101E+02 -.435E-03 -.218E-03 0.122E-02
0.943E+02 -.154E+03 -.702E+03 -.105E+03 0.178E+03 0.677E+03 0.110E+02 -.238E+02 0.253E+02 -.247E-03 -.204E-03 0.651E-03
-.104E+03 0.801E+02 -.913E+03 0.900E+02 -.105E+03 0.936E+03 0.146E+02 0.251E+02 -.233E+02 0.424E-03 -.542E-03 0.443E-03
0.148E+03 -.126E+03 -.876E+03 -.174E+03 0.133E+03 0.859E+03 0.252E+02 -.711E+01 0.157E+02 -.338E-04 -.730E-03 0.121E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.740E-04 0.163E-03 0.582E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.137E-03 -.188E-03 0.176E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.857E-04 0.192E-03 0.135E-03
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.138E-03 0.445E-04 0.188E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.729E-04 0.137E-03 0.105E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.603E-05 -.170E-03 0.168E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.718E-04 0.159E-03 0.199E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.713E-05 0.361E-04 0.203E-03
-.320E+02 0.421E+02 -.285E+02 0.376E+02 -.456E+02 0.241E+02 -.555E+01 0.342E+01 0.443E+01 0.321E-04 -.312E-05 0.630E-04
0.468E+02 0.542E+02 -.953E+02 -.526E+02 -.588E+02 0.920E+02 0.585E+01 0.460E+01 0.333E+01 -.681E-04 0.725E-04 0.189E-04
0.478E+02 -.777E+02 -.145E+03 -.529E+02 0.844E+02 0.144E+03 0.509E+01 -.658E+01 0.577E+00 -.117E-04 0.339E-04 0.167E-04
-.243E+02 0.752E+02 -.161E+03 0.266E+02 -.829E+02 0.161E+03 -.239E+01 0.771E+01 -.386E+00 -.856E-04 0.850E-05 0.159E-03
0.325E+02 -.348E+01 -.196E+03 -.369E+02 0.846E+00 0.202E+03 0.454E+01 0.261E+01 -.633E+01 -.862E-04 -.809E-04 0.157E-03
-.876E+02 -.381E+02 -.147E+03 0.952E+02 0.421E+02 0.147E+03 -.740E+01 -.397E+01 0.155E+00 0.170E-03 -.508E-04 0.163E-04
-.106E+02 -.237E+02 -.198E+03 0.141E+02 0.244E+02 0.208E+03 -.286E+01 -.767E+00 -.851E+01 0.339E-04 -.118E-03 -.434E-04
0.527E+02 -.633E+02 -.191E+03 -.548E+02 0.663E+02 0.197E+03 0.161E+01 -.275E+01 -.657E+01 0.178E-04 -.114E-03 -.648E-04
-----------------------------------------------------------------------------------------------
-.103E+03 -.755E+02 0.557E+02 0.362E-12 -.654E-12 -.284E-13 0.103E+03 0.755E+02 -.557E+02 0.220E-02 -.495E-02 0.405E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.005543 0.091655 0.169830
3.60745 1.20693 7.19747 -0.075475 -0.055969 0.023025
2.96367 0.87434 14.28066 -0.157229 -0.086848 -0.115893
0.94443 3.87244 3.50819 -0.012422 -0.034607 0.071472
0.87618 3.72096 10.83849 -0.044010 0.458399 -0.395006
3.39064 3.61268 5.35788 -0.004962 0.015786 0.015858
3.34515 3.38975 12.57560 -0.099414 0.158354 0.272069
1.22142 6.14950 8.95038 -0.108661 -0.195024 0.309628
3.66488 6.08197 7.18600 -0.024632 0.004054 0.140565
3.15792 5.78846 14.44133 -0.429996 -0.124367 -0.752962
1.07195 8.73013 3.43572 0.002568 -0.001742 0.068746
0.82611 8.53496 10.86184 0.252522 -0.173820 -0.025340
3.47007 8.49364 5.35472 -0.006654 -0.041872 0.013212
3.33869 8.19564 12.63091 0.008820 -0.147943 0.078295
6.05402 1.68671 9.06180 0.033640 -0.035491 -0.123201
8.43817 0.96283 7.22206 0.078504 -0.016240 -0.008260
7.89934 1.20132 14.46383 0.080346 0.033486 -0.007664
5.77992 3.59475 3.48153 0.052008 -0.014899 0.083267
5.81259 4.13731 10.80144 -0.189323 0.822295 -0.116851
8.21829 3.38571 5.37797 0.024809 0.039310 0.014816
8.13746 3.44294 12.56209 -0.015979 0.034473 -0.040332
6.12592 6.61369 9.02469 -0.055792 -0.060233 0.196297
8.50051 5.89070 7.14882 0.067940 0.034762 0.119504
7.90296 6.39947 15.29358 -0.154349 0.031913 0.092734
5.85112 8.47203 3.45956 0.038419 0.000685 0.098851
5.71534 9.01134 10.85393 0.437297 -0.688773 0.703295
8.31669 8.28469 5.30648 -0.000130 0.004640 -0.009908
8.16054 8.32777 12.78053 -0.023839 0.169661 -0.100078
9.38748 3.77589 15.25134 0.026931 -0.041770 -0.076129
5.26062 2.20864 15.26690 -0.119855 0.225737 0.136030
5.62793 5.01754 16.78183 0.281816 -0.072726 0.056232
0.66226 0.16681 2.42295 -0.010113 -0.009564 -0.017969
0.75887 0.29854 10.27441 -0.104979 0.016453 -0.095304
2.90234 2.36454 6.28998 0.001591 0.030957 -0.011347
2.94438 1.83519 12.95658 0.006463 -0.020176 -0.132536
1.46938 2.63659 2.52250 0.010891 0.027129 -0.025152
1.48663 2.71351 9.72389 -0.021904 -0.186479 -0.132587
4.03951 4.78911 6.27773 0.020556 -0.098555 -0.054872
3.47788 4.27924 13.95375 -0.144345 0.080345 -0.191274
4.49760 3.02877 4.31449 0.046994 -0.020427 -0.036932
4.33448 3.67200 11.26242 -0.376527 -0.654912 1.158273
2.13493 4.26225 4.55615 -0.059466 0.022382 -0.027377
1.90691 3.97033 12.03516 0.005571 -0.030979 -0.026879
2.56977 0.70314 8.34894 0.049087 -0.004854 -0.063425
1.47792 0.69842 14.92483 -0.099929 0.042629 0.124159
0.10127 1.42851 7.87645 -0.054729 0.019893 -0.073491
8.73351 2.25084 15.42483 0.024584 -0.017648 0.031293
0.45962 5.08884 2.57202 -0.005619 0.001780 -0.010922
0.65559 5.15467 10.10537 -0.259321 0.173632 -0.476492
2.96912 7.25033 6.28584 -0.015827 0.072513 -0.056599
3.68881 6.72017 13.20323 -0.101810 0.014858 0.030441
1.58035 7.44972 2.50044 0.008637 -0.017062 -0.021988
1.36834 7.60243 9.65692 -0.033447 0.097207 -0.035312
4.07443 9.68731 6.28742 0.020440 -0.052644 -0.024810
3.64548 9.20930 13.86069 0.074418 -0.041804 -0.031524
4.60886 7.90561 4.34981 0.036055 0.003436 -0.022282
4.25067 8.49844 11.33230 0.302183 0.127087 -0.300223
2.24022 9.12930 4.50392 -0.044570 0.024965 -0.023078
1.78927 8.41867 12.16988 0.079017 0.015258 0.091982
2.66471 5.64461 8.39878 0.078619 0.021452 -0.113287
0.24468 6.27738 7.66230 -0.034306 0.058127 -0.120468
8.95564 5.24316 15.89876 0.149816 -0.031129 0.157545
5.40179 9.64412 2.45033 0.004695 -0.011383 -0.027537
5.57307 0.80063 10.34514 0.084176 -0.042303 0.212958
7.93010 1.91788 6.01076 -0.029667 0.045740 -0.007155
7.63104 1.95554 13.02980 -0.068724 0.028953 -0.003886
6.30340 2.32626 2.53849 -0.014787 0.012053 -0.021471
6.38445 3.18246 9.61212 0.071299 -0.084358 0.136701
8.53081 4.35370 6.64493 -0.012219 -0.112678 -0.082945
8.96313 4.18065 13.72769 0.004125 -0.027170 -0.023114
9.46665 3.22759 4.35691 0.077210 -0.024797 -0.048133
9.18737 3.20005 11.41404 1.163353 -0.323119 -1.812024
6.94432 3.96806 4.55966 -0.068932 0.016777 -0.034519
6.85063 4.25571 12.05223 -0.003405 -0.005760 -0.016572
7.35881 0.96868 8.43178 -0.070834 0.020010 0.032421
6.47948 1.05804 15.28783 0.112652 -0.069658 0.081656
4.91743 1.83061 7.91856 0.044351 0.007062 0.036278
3.84154 1.46322 15.52615 -0.162300 -0.024807 0.095023
5.36508 4.78358 2.47861 -0.008928 0.012189 -0.048228
5.69316 5.66081 10.26478 -0.192557 0.075639 -0.373017
8.01512 6.79763 5.89224 -0.033778 0.060572 -0.044655
8.08229 6.98574 13.74376 -0.003106 0.081114 -0.080038
6.34351 7.18914 2.52059 0.008509 0.004467 -0.025014
6.28342 8.11344 9.62901 -0.013998 0.097079 -0.107988
8.63301 9.22321 6.59846 0.007218 -0.049611 -0.029213
8.61016 9.54017 13.91868 -0.174874 -0.048176 0.103688
9.56397 8.15141 4.28599 0.085881 -0.022382 -0.035636
9.09184 8.09275 11.38789 -0.876155 0.273679 1.967322
7.04670 8.88143 4.49138 -0.084831 0.045419 -0.052355
6.72657 8.83817 12.16571 -0.068485 -0.013908 -0.044012
7.52852 6.07982 8.43060 -0.003620 -0.014867 -0.055004
6.43101 5.74393 15.48899 -0.157162 -0.139171 0.272075
5.03364 6.65883 7.83177 -0.022803 0.016704 -0.094388
3.99983 5.87771 15.83400 0.236140 -0.163528 -0.150017
5.30042 3.46212 16.27951 0.142441 0.112571 0.183889
5.26918 2.65895 13.67643 -0.029781 0.148941 -0.061268
8.09341 7.60709 16.38165 0.276833 0.208578 0.156423
1.17359 3.57550 15.76522 -0.070469 0.047493 0.010826
1.63319 6.31358 14.70784 0.070593 0.049326 -0.003293
6.76244 4.70739 17.98291 0.318804 -0.123754 -0.178144
4.61009 5.81637 17.93021 -0.358589 -0.254783 -0.911067
0.96997 1.11061 2.51920 0.001733 -0.016676 -0.004110
1.91101 2.92067 1.70578 0.006041 -0.015996 0.010293
0.89969 5.98315 2.57297 0.006417 0.001842 0.002008
2.01151 7.69841 1.66639 -0.002007 -0.010737 0.027753
5.73694 0.83651 2.53741 0.005074 -0.011823 -0.019270
6.67964 2.59178 1.68331 0.003549 -0.011068 0.011754
5.73957 5.70577 2.54378 0.014258 0.012353 0.001133
6.73312 7.44186 1.66745 0.009260 -0.017438 0.021271
5.97062 2.22072 13.14786 0.032682 -0.026517 -0.023366
0.79101 0.14713 14.50192 0.028545 0.013323 -0.012666
7.48984 8.36052 16.28703 -0.017283 0.093712 0.047679
1.44251 2.63208 15.79860 -0.026058 0.068349 -0.014302
1.11583 5.98608 15.46628 0.074356 -0.021663 0.010054
7.60672 5.17705 17.94222 0.195679 -0.001104 -0.079405
4.92627 5.89074 18.82384 0.602675 -0.112854 0.830606
3.77144 6.25327 16.72954 -0.518588 0.251391 -0.087669
-----------------------------------------------------------------------------------
total drift: 0.059356 0.045188 0.016210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0319246424 eV
energy without entropy= -846.0438511754 energy(sigma->0) = -846.03590015
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.992 0.510 2.134
4 0.627 0.982 0.503 2.113
5 0.623 0.995 0.528 2.146
6 0.619 0.975 0.509 2.103
7 0.605 0.924 0.470 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.984 0.503 2.114
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.625 0.991 0.521 2.136
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.037
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.946 0.471 2.036
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.080
27 0.617 0.981 0.518 2.116
28 0.598 0.884 0.426 1.908
29 0.623 0.958 0.476 2.057
30 0.622 0.968 0.491 2.081
31 0.592 0.877 0.425 1.894
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.982 0.006 4.223
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.237 3.004 0.006 4.247
44 1.235 2.991 0.006 4.232
45 1.238 2.974 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.963 0.006 4.205
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.988 0.006 4.230
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.239 2.957 0.006 4.202
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.243 2.978 0.008 4.228
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.943 0.005 4.181
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.006 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.007 0.005 4.244
92 1.239 2.969 0.006 4.214
93 1.231 3.007 0.005 4.242
94 1.235 3.009 0.008 4.252
95 1.226 2.991 0.004 4.222
96 1.245 2.983 0.010 4.239
97 1.244 2.959 0.011 4.213
98 1.245 2.956 0.011 4.212
99 1.242 2.963 0.010 4.215
100 1.244 2.954 0.010 4.208
101 1.242 2.966 0.011 4.219
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.160 0.006 0.000 0.167
117 0.137 0.006 0.000 0.144
--------------------------------------------------
tot 108.07 239.29 16.06 363.42
total amount of memory used by VASP MPI-rank0 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1077.894
User time (sec): 888.548
System time (sec): 189.346
Elapsed time (sec): 1078.190
Maximum memory used (kb): 942272.
Average memory used (kb): N/A
Minor page faults: 297903
Major page faults: 0
Voluntary context switches: 23164