iterations/neb0_image06_iter25_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 03:48:59
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 0.303 0.088 0.609- 55 1.62 45 1.64 35 1.64 78 1.65
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 0.344 0.350 0.538- 39 1.64 43 1.65 35 1.66 41 1.69
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 0.323 0.596 0.617- 39 1.61 99 1.62 51 1.62 94 1.67
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 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 0.539- 51 1.61 57 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 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
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 74 1.63 68 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 1.60 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 0.810 0.654 0.652- 92 1.64 97 1.65 82 1.68 62 1.70
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 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.542 0.223 0.652- 95 1.62 78 1.63 96 1.66 76 1.71
31 0.576 0.518 0.716- 100 1.64 95 1.69 92 1.69 101 1.78 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 0.303 0.188 0.552- 3 1.64 7 1.66
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 0.358 0.442 0.597- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.69
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.65
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.64
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 0.377 0.689 0.564- 14 1.61 10 1.62
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 0.944 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 0.865 0.520- 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 0.924 0.540 0.679- 29 1.67 24 1.70
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 0.784 0.200 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 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.099 0.651- 17 1.65 30 1.71
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.63 3 1.65
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 0.833 0.718 0.586- 28 1.66 24 1.68
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 0.886 0.979 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.659 0.581 0.658- 24 1.64 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.408 0.610 0.678- 117 1.06 10 1.67 31 2.07
95 0.554 0.353 0.695- 30 1.62 31 1.69
96 0.541 0.270 0.584- 110 0.99 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.647 0.626- 114 0.97 10 1.62
100 0.691 0.483 0.765- 115 0.96 31 1.64
101 0.473 0.605 0.767- 116 1.02 31 1.78
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 0.614 0.228 0.560- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.116 0.614 0.660- 99 0.97
115 0.779 0.526 0.768- 100 0.96
116 0.505 0.603 0.808- 101 1.02
117 0.384 0.653 0.718- 94 1.06
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
0.303188660 0.088433930 0.608815980
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343867740 0.349866910 0.538132140
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322564940 0.596013690 0.616506610
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342854490 0.839290020 0.539114670
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.812897550 0.121897610 0.616891570
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834999730 0.353351040 0.536132780
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.809888470 0.654420120 0.651991280
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837943110 0.855943390 0.545032090
0.964463600 0.387527210 0.650859620
0.542361770 0.223121730 0.652028590
0.575775530 0.517645530 0.716023170
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302719630 0.188093820 0.552499660
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357573190 0.441630900 0.596583370
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195754220 0.406980870 0.513998790
0.263719420 0.072158670 0.356370560
0.150791970 0.071912900 0.637308320
0.010392970 0.146599630 0.336202620
0.896493050 0.230764150 0.658250560
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377494510 0.688802720 0.563709470
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374418310 0.943744780 0.591537420
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.184005020 0.864886640 0.519606940
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.924403290 0.539980790 0.678781100
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783664140 0.200319740 0.555968730
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919846780 0.428870110 0.585984160
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702895220 0.436352340 0.514405550
0.755190000 0.099409530 0.359906590
0.666478570 0.099414700 0.651248880
0.504645980 0.187864810 0.338000330
0.394294530 0.148388930 0.662459940
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832871440 0.717513540 0.586098780
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886181560 0.978577240 0.593547790
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690217280 0.907400010 0.519143520
0.772605710 0.623934630 0.359856240
0.659345740 0.580821580 0.658361700
0.516571310 0.683355240 0.334295690
0.407554770 0.610377410 0.678026780
0.553986140 0.353426400 0.694912510
0.541394820 0.269872030 0.583722820
0.830052000 0.779562450 0.698778270
0.121135460 0.365961310 0.672888570
0.165662310 0.646683390 0.626294880
0.690557900 0.483286910 0.765412510
0.472946300 0.605370550 0.766961440
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
0.614466650 0.228294900 0.560314760
0.081021960 0.014803790 0.618942850
0.768340980 0.857584260 0.695017230
0.148363040 0.269176260 0.674506080
0.115955700 0.614141980 0.659696710
0.779088090 0.526422030 0.767912760
0.504994170 0.602859000 0.808461390
0.383796620 0.652705700 0.718474170
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
0.30318866 0.08843393 0.60881598
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34386774 0.34986691 0.53813214
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32256494 0.59601369 0.61650661
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34285449 0.83929002 0.53911467
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81289755 0.12189761 0.61689157
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83499973 0.35335104 0.53613278
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80988847 0.65442012 0.65199128
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83794311 0.85594339 0.54503209
0.96446360 0.38752721 0.65085962
0.54236177 0.22312173 0.65202859
0.57577553 0.51764553 0.71602317
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30271963 0.18809382 0.55249966
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35757319 0.44163090 0.59658337
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19575422 0.40698087 0.51399879
0.26371942 0.07215867 0.35637056
0.15079197 0.07191290 0.63730832
0.01039297 0.14659963 0.33620262
0.89649305 0.23076415 0.65825056
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37749451 0.68880272 0.56370947
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37441831 0.94374478 0.59153742
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18400502 0.86488664 0.51960694
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92440329 0.53998079 0.67878110
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78366414 0.20031974 0.55596873
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91984678 0.42887011 0.58598416
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70289522 0.43635234 0.51440555
0.75519000 0.09940953 0.35990659
0.66647857 0.09941470 0.65124888
0.50464598 0.18786481 0.33800033
0.39429453 0.14838893 0.66245994
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83287144 0.71751354 0.58609878
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88618156 0.97857724 0.59354779
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69021728 0.90740001 0.51914352
0.77260571 0.62393463 0.35985624
0.65934574 0.58082158 0.65836170
0.51657131 0.68335524 0.33429569
0.40755477 0.61037741 0.67802678
0.55398614 0.35342640 0.69491251
0.54139482 0.26987203 0.58372282
0.83005200 0.77956245 0.69877827
0.12113546 0.36596131 0.67288857
0.16566231 0.64668339 0.62629488
0.69055790 0.48328691 0.76541251
0.47294630 0.60537055 0.76696144
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
0.61446665 0.22829490 0.56031476
0.08102196 0.01480379 0.61894285
0.76834098 0.85758426 0.69501723
0.14836304 0.26917626 0.67450608
0.11595570 0.61414198 0.65969671
0.77908809 0.52642203 0.76791276
0.50499417 0.60285900 0.80846139
0.38379662 0.65270570 0.71847417
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95436732 0.86172851 14.26314596
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.35075730 3.40921513 12.60718757
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14317600 5.80774812 14.44331958
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34088386 8.17831053 12.63020597
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92113385 1.18780932 14.45233830
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13650457 3.44316561 12.56034721
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.89181242 6.37687906 15.27464307
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16518581 8.34058629 12.76883739
9.39804195 3.77618914 15.24813090
5.28494664 2.17416954 15.27551716
5.61054101 5.04410369 16.77476170
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94979695 1.83284637 12.94378523
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48430759 4.30339281 13.97656429
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90749176 3.96575183 12.04179917
2.56976642 0.70313717 8.34893544
1.46936521 0.70074231 14.93065538
0.10127243 1.42851371 7.87644740
8.73571516 2.24863972 15.42128348
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67842730 6.71191412 13.20640508
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64845183 9.19615113 13.85834938
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79300380 8.42773218 12.17318512
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.00768147 5.26174561 15.90226640
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63627415 1.95197965 13.02505750
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96328138 4.17904759 13.72824939
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84923595 4.25195683 12.05132862
7.35881302 0.96867827 8.43177642
6.49438046 0.96872865 15.25725036
4.91743192 1.83061483 7.91856357
3.84213207 1.44594922 15.51989949
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11576583 6.99168154 13.73093467
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63523670 9.53556977 13.90544769
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72569805 8.84199607 12.16232826
7.52851727 6.07981869 8.43059684
6.42487588 5.65971134 15.42388723
5.03363615 6.65883213 7.83177245
3.97134410 5.94771280 15.88459443
5.39821822 3.44389994 16.28018791
5.27552437 2.62971942 13.67527144
8.08829230 7.59630597 16.37075370
1.18038269 3.56604411 15.76421809
1.61426656 6.30148989 14.67263603
6.72901716 4.70930230 17.93183935
4.60854009 5.89892436 17.96812719
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
5.98755967 2.22457856 13.12687490
0.78950391 0.14425287 14.50039503
7.48696038 8.35657546 16.28264126
1.44569694 2.62293961 15.80211260
1.12990945 5.98439598 15.45516342
7.59168366 5.12962472 17.99041441
4.92082479 5.87445101 18.94037474
3.73983708 6.36017321 16.83218294
--------------------------------------------------------------------------------------------------------
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 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. 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 1343
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) : 0.4233391E+04 (-0.2385336E+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 = 46039.57538467
-Hartree energ DENC = -76159.44418137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71639733
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00853066
eigenvalues EBANDS = -1919.52465866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.39138903 eV
energy without entropy = 4233.38285837 energy(sigma->0) = 4233.38854547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4657878E+04 (-0.4559939E+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 = 46039.57538467
-Hartree energ DENC = -76159.44418137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71639733
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02068398
eigenvalues EBANDS = -6577.41528119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.48708017 eV
energy without entropy = -424.50776416 energy(sigma->0) = -424.49397484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5170056E+03 (-0.5147086E+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 = 46039.57538467
-Hartree energ DENC = -76159.44418137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71639733
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01586725
eigenvalues EBANDS = -7094.41606023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.49267595 eV
energy without entropy = -941.50854320 energy(sigma->0) = -941.49796503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1242247E+02 (-0.1237627E+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 = 46039.57538467
-Hartree energ DENC = -76159.44418137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71639733
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01594531
eigenvalues EBANDS = -7106.83861019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.91514784 eV
energy without entropy = -953.93109316 energy(sigma->0) = -953.92046295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4103258E+00 (-0.4097543E+00)
number of electron 560.0000348 magnetization
augmentation part 51.8659849 magnetization
Broyden mixing:
rms(total) = 0.80889E+01 rms(broyden)= 0.80833E+01
rms(prec ) = 0.84014E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -76159.44418137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71639733
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01583277
eigenvalues EBANDS = -7107.24882340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.32547360 eV
energy without entropy = -954.34130637 energy(sigma->0) = -954.33075119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077758E+03 (-0.4697487E+02)
number of electron 560.0000294 magnetization
augmentation part 42.2246499 magnetization
Broyden mixing:
rms(total) = 0.37409E+01 rms(broyden)= 0.37386E+01
rms(prec ) = 0.37739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
1.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -77474.98750313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.35328508
PAW double counting = 45719.26302492 -45322.54410028
entropy T*S EENTRO = 0.01160855
eigenvalues EBANDS = -5743.93856521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54969440 eV
energy without entropy = -846.56130295 energy(sigma->0) = -846.55356392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4476919E+00 (-0.1459832E+01)
number of electron 560.0000293 magnetization
augmentation part 41.5470438 magnetization
Broyden mixing:
rms(total) = 0.14540E+01 rms(broyden)= 0.14538E+01
rms(prec ) = 0.14826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.2730 1.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -77690.63913402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.29733291
PAW double counting = 65075.00851735 -64677.93498168
entropy T*S EENTRO = 0.01160047
eigenvalues EBANDS = -5539.13789318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10200249 eV
energy without entropy = -846.11360296 energy(sigma->0) = -846.10586931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3558359E+00 (-0.9586652E-01)
number of electron 560.0000294 magnetization
augmentation part 41.7584140 magnetization
Broyden mixing:
rms(total) = 0.59983E+00 rms(broyden)= 0.59981E+00
rms(prec ) = 0.61799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
1.0831 1.0831 2.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -77796.46737320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.17984775
PAW double counting = 74836.17222534 -74439.14593821
entropy T*S EENTRO = 0.01163416
eigenvalues EBANDS = -5436.78911809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.74616658 eV
energy without entropy = -845.75780075 energy(sigma->0) = -845.75004464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.7578780E-01 (-0.4297921E-01)
number of electron 560.0000293 magnetization
augmentation part 41.6844899 magnetization
Broyden mixing:
rms(total) = 0.86985E-01 rms(broyden)= 0.86941E-01
rms(prec ) = 0.10040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.5142 1.0335 1.0335 1.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -77933.90515955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10055084
PAW double counting = 82680.38597124 -82283.91282878
entropy T*S EENTRO = 0.01169504
eigenvalues EBANDS = -5304.64316323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67037878 eV
energy without entropy = -845.68207383 energy(sigma->0) = -845.67427713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6521990E-02 (-0.7001486E-02)
number of electron 560.0000293 magnetization
augmentation part 41.6428137 magnetization
Broyden mixing:
rms(total) = 0.57490E-01 rms(broyden)= 0.57459E-01
rms(prec ) = 0.69007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
2.5592 1.6586 1.0183 1.0183 0.7287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -77961.88218272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64399474
PAW double counting = 82232.21644346 -81835.70645373
entropy T*S EENTRO = 0.01168913
eigenvalues EBANDS = -5277.23990333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66385679 eV
energy without entropy = -845.67554592 energy(sigma->0) = -845.66775317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.7344895E-02 (-0.7573484E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6557468 magnetization
Broyden mixing:
rms(total) = 0.31431E-01 rms(broyden)= 0.31426E-01
rms(prec ) = 0.43973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.5028 2.2455 1.0287 1.0287 1.0204 1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -77978.23925380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.79375150
PAW double counting = 82023.51872681 -81626.91788944
entropy T*S EENTRO = 0.01176406
eigenvalues EBANDS = -5261.11616669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65651190 eV
energy without entropy = -845.66827596 energy(sigma->0) = -845.66043325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6779982E-02 (-0.7070418E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6554838 magnetization
Broyden mixing:
rms(total) = 0.12604E-01 rms(broyden)= 0.12591E-01
rms(prec ) = 0.24740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
2.9863 2.5041 1.1602 1.1602 0.9318 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78001.22406652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95303675
PAW double counting = 81706.38337547 -81309.71481359
entropy T*S EENTRO = 0.01205618
eigenvalues EBANDS = -5238.35187587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64973192 eV
energy without entropy = -845.66178810 energy(sigma->0) = -845.65375064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.9384164E-03 (-0.5493957E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6610312 magnetization
Broyden mixing:
rms(total) = 0.14817E-01 rms(broyden)= 0.14809E-01
rms(prec ) = 0.20115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
3.1831 2.5388 1.1524 1.1524 1.2858 1.1000 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78021.27765696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05235030
PAW double counting = 81608.40126702 -81211.67857294
entropy T*S EENTRO = 0.01253171
eigenvalues EBANDS = -5218.45126829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64879350 eV
energy without entropy = -845.66132521 energy(sigma->0) = -845.65297074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3694607E-02 (-0.4190994E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6589314 magnetization
Broyden mixing:
rms(total) = 0.10034E-01 rms(broyden)= 0.10021E-01
rms(prec ) = 0.13317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
3.5128 2.4665 2.1007 1.1799 1.1799 1.0759 0.9096 1.0193 1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78033.77406065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08999615
PAW double counting = 81668.30744314 -81271.58945462
entropy T*S EENTRO = 0.01294352
eigenvalues EBANDS = -5205.99191130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65248811 eV
energy without entropy = -845.66543162 energy(sigma->0) = -845.65680261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4652436E-02 (-0.1427095E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6566654 magnetization
Broyden mixing:
rms(total) = 0.40950E-02 rms(broyden)= 0.40849E-02
rms(prec ) = 0.61287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7621
5.1572 2.7743 2.4526 1.0922 1.0922 1.1050 1.1050 0.9011 0.9705 0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78044.42795518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12632130
PAW double counting = 81751.99382836 -81355.28336730
entropy T*S EENTRO = 0.01361530
eigenvalues EBANDS = -5195.37213869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65714054 eV
energy without entropy = -845.67075584 energy(sigma->0) = -845.66167898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2660775E-02 (-0.5559194E-04)
number of electron 560.0000293 magnetization
augmentation part 41.6556623 magnetization
Broyden mixing:
rms(total) = 0.37537E-02 rms(broyden)= 0.37484E-02
rms(prec ) = 0.45142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7635
5.7136 2.7687 2.4911 1.0612 1.0612 1.1127 1.1127 1.1208 1.1208 0.9178
0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78050.52114692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13212243
PAW double counting = 81768.66684539 -81371.95916669
entropy T*S EENTRO = 0.01424770
eigenvalues EBANDS = -5189.28525889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65980132 eV
energy without entropy = -845.67404902 energy(sigma->0) = -845.66455055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1116968E-02 (-0.3414862E-04)
number of electron 560.0000293 magnetization
augmentation part 41.6561095 magnetization
Broyden mixing:
rms(total) = 0.29411E-02 rms(broyden)= 0.29360E-02
rms(prec ) = 0.35427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
5.7480 2.7521 2.4838 1.0661 1.0661 1.1226 1.1226 1.1214 1.1214 0.9232
0.9232 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78051.82598749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12882072
PAW double counting = 81761.13653727 -81364.42858688
entropy T*S EENTRO = 0.01474521
eigenvalues EBANDS = -5187.97900278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66091829 eV
energy without entropy = -845.67566349 energy(sigma->0) = -845.66583336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2868
total energy-change (2. order) :-0.5138819E-03 (-0.3876606E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6563036 magnetization
Broyden mixing:
rms(total) = 0.21318E-02 rms(broyden)= 0.21289E-02
rms(prec ) = 0.27898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
6.3455 2.8268 2.5264 1.4760 1.4760 1.0767 1.0767 0.9186 0.9186 1.0601
1.0601 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78052.26452376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12640978
PAW double counting = 81752.62781613 -81355.91958633
entropy T*S EENTRO = 0.01509622
eigenvalues EBANDS = -5187.53919988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66143217 eV
energy without entropy = -845.67652839 energy(sigma->0) = -845.66646424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.7510802E-03 (-0.8056584E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6563988 magnetization
Broyden mixing:
rms(total) = 0.24133E-02 rms(broyden)= 0.23980E-02
rms(prec ) = 0.31121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
6.3165 2.8477 2.5117 1.7555 1.0905 1.0905 1.1529 1.0872 1.0872 0.9184
0.9184 0.9553 0.9553 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78053.36698345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12368721
PAW double counting = 81750.06620974 -81353.35878958
entropy T*S EENTRO = 0.01615743
eigenvalues EBANDS = -5186.43502026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66218325 eV
energy without entropy = -845.67834068 energy(sigma->0) = -845.66756906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) : 0.1452587E-04 (-0.2943261E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6563422 magnetization
Broyden mixing:
rms(total) = 0.19812E-02 rms(broyden)= 0.19808E-02
rms(prec ) = 0.26069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
6.3921 2.8457 2.5254 1.6664 1.3307 0.9844 0.9844 1.0793 1.0793 1.0734
1.0734 0.9206 0.9206 0.6531 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78053.20344201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12329435
PAW double counting = 81749.39963420 -81352.69230555
entropy T*S EENTRO = 0.01578059
eigenvalues EBANDS = -5186.59768596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66216872 eV
energy without entropy = -845.67794931 energy(sigma->0) = -845.66742892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.8239361E-04 (-0.1001263E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6563300 magnetization
Broyden mixing:
rms(total) = 0.19597E-02 rms(broyden)= 0.19596E-02
rms(prec ) = 0.25665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7873
7.5219 1.8782 3.1330 2.6298 2.3455 1.2046 1.0556 1.0556 0.8623 0.8623
1.0341 1.0341 1.0396 1.0396 0.9504 0.9504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78053.29609168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12369797
PAW double counting = 81750.01581219 -81353.30840030
entropy T*S EENTRO = 0.01576026
eigenvalues EBANDS = -5186.50558523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66225112 eV
energy without entropy = -845.67801138 energy(sigma->0) = -845.66750454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) :-0.3280598E-03 (-0.2026712E-04)
number of electron 560.0000293 magnetization
augmentation part 41.6562057 magnetization
Broyden mixing:
rms(total) = 0.27917E-02 rms(broyden)= 0.27816E-02
rms(prec ) = 0.30667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
7.4993 1.9550 3.1159 2.6380 2.3342 1.2581 1.0522 1.0522 1.0096 1.0096
1.0546 1.0546 0.8586 0.8586 0.9344 0.9344 0.1159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78053.18384262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12268752
PAW double counting = 81749.31884962 -81352.61078851
entropy T*S EENTRO = 0.01470532
eigenvalues EBANDS = -5186.61674616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66257918 eV
energy without entropy = -845.67728450 energy(sigma->0) = -845.66748095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1798067E-04 (-0.7000929E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6563031 magnetization
Broyden mixing:
rms(total) = 0.34942E-02 rms(broyden)= 0.34933E-02
rms(prec ) = 0.37736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6019
7.4971 1.9729 3.1123 2.6380 2.3292 1.2644 1.0450 1.0450 0.9335 0.9335
1.0101 1.0101 1.0547 1.0547 0.8579 0.8579 0.1092 0.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78053.10308983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12250067
PAW double counting = 81749.43999976 -81352.73186596
entropy T*S EENTRO = 0.01459450
eigenvalues EBANDS = -5186.69729195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66259716 eV
energy without entropy = -845.67719166 energy(sigma->0) = -845.66746199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4564936E-07 (-0.1599198E-06)
number of electron 560.0000293 magnetization
augmentation part 41.6563031 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46039.57538467
-Hartree energ DENC = -78053.09861676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12250521
PAW double counting = 81749.45598936 -81352.74786068
entropy T*S EENTRO = 0.01458882
eigenvalues EBANDS = -5186.70175881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66259720 eV
energy without entropy = -845.67718602 energy(sigma->0) = -845.66746014
--------------------------------------------------------------------------------------------------------
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 -90.1353 2 -90.1968 3 -89.9363 4 -89.9900 5 -89.8673
6 -90.1893 7 -90.2271 8 -90.0373 9 -90.1472 10 -89.9870
11 -89.9688 12 -90.2206 13 -90.1790 14 -90.0760 15 -90.2767
16 -90.1772 17 -90.8664 18 -90.0046 19 -90.1406 20 -90.1592
21 -90.1834 22 -90.0775 23 -90.0785 24 -90.3857 25 -89.9881
26 -90.3519 27 -90.1575 28 -90.9750 29 -90.5224 30 -90.3593
31 -90.4360 32 -75.5108 33 -76.1083 34 -76.0830 35 -75.7276
36 -76.5271 37 -75.9122 38 -76.0796 39 -75.7639 40 -76.0648
41 -75.9571 42 -76.0707 43 -75.4543 44 -76.0541 45 -76.0413
46 -76.0630 47 -76.4204 48 -75.5373 49 -75.8125 50 -76.0400
51 -76.0374 52 -76.5099 53 -76.0379 54 -76.0932 55 -75.9568
56 -76.0556 57 -76.1088 58 -76.0539 59 -76.1318 60 -75.9924
61 -75.9590 62 -76.2098 63 -75.5420 64 -76.2894 65 -76.0690
66 -76.6191 67 -76.5748 68 -76.2171 69 -76.0460 70 -76.3116
71 -76.0737 72 -76.1044 73 -76.0558 74 -76.2898 75 -76.1261
76 -76.3386 77 -76.1517 78 -75.9410 79 -75.5687 80 -75.9107
81 -76.0326 82 -76.2106 83 -76.5716 84 -76.0459 85 -76.0881
86 -76.6561 87 -76.0551 88 -76.2946 89 -76.0419 90 -76.2195
91 -76.0440 92 -75.7144 93 -76.0643 94 -76.5161 95 -75.8135
96 -76.0958 97 -75.9488 98 -76.1195 99 -75.8727 100 -75.3106
101 -76.0676 102 -39.0001 103 -40.7555 104 -39.0398 105 -40.7308
106 -39.0127 107 -40.7924 108 -39.0473 109 -40.7926 110 -40.0458
111 -40.0366 112 -40.2237 113 -39.9746 114 -39.9695 115 -39.8542
116 -39.6652 117 -39.4081
E-fermi : -1.7877 XC(G=0): -6.1427 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7259 2.00000
3 -21.5787 2.00000
4 -21.5086 2.00000
5 -21.4116 2.00000
6 -21.3953 2.00000
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250 -3.1257 2.00000
251 -3.0989 2.00000
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253 -3.0609 2.00000
254 -3.0381 2.00000
255 -3.0311 2.00000
256 -3.0271 2.00000
257 -2.9992 2.00000
258 -2.9917 2.00000
259 -2.9580 2.00000
260 -2.9518 2.00000
261 -2.9095 2.00000
262 -2.9003 2.00000
263 -2.8854 2.00000
264 -2.8599 2.00000
265 -2.8043 2.00000
266 -2.7602 2.00000
267 -2.7324 2.00000
268 -2.7268 2.00000
269 -2.7106 2.00000
270 -2.6924 2.00000
271 -2.6651 2.00000
272 -2.6221 2.00000
273 -2.6047 2.00000
274 -2.5683 2.00000
275 -2.5359 2.00000
276 -2.5021 2.00001
277 -2.4627 2.00002
278 -2.4588 2.00002
279 -2.2051 2.01195
280 -1.9544 1.99628
281 2.7137 -0.00000
282 3.0689 -0.00000
283 3.6140 0.00000
284 3.9903 0.00000
285 4.3293 0.00000
286 4.3515 0.00000
287 4.5267 0.00000
288 4.6290 0.00000
289 4.6939 0.00000
290 4.8446 0.00000
291 4.9534 0.00000
292 5.0257 0.00000
293 5.0589 0.00000
294 5.2154 0.00000
295 5.2615 0.00000
296 5.3242 0.00000
297 5.3847 0.00000
298 5.4224 0.00000
299 5.4958 0.00000
300 5.5691 0.00000
301 5.5897 0.00000
302 5.6782 0.00000
303 5.7852 0.00000
304 5.8509 0.00000
305 5.8873 0.00000
306 5.9533 0.00000
307 6.0420 0.00000
308 6.0833 0.00000
309 6.1195 0.00000
310 6.1782 0.00000
311 6.2023 0.00000
312 6.2326 0.00000
313 6.3249 0.00000
314 6.3765 0.00000
315 6.3976 0.00000
316 6.4445 0.00000
317 6.4670 0.00000
318 6.5047 0.00000
319 6.5277 0.00000
320 6.5341 0.00000
321 6.5897 0.00000
322 6.6105 0.00000
323 6.6212 0.00000
324 6.6473 0.00000
325 6.6838 0.00000
326 6.7016 0.00000
327 6.7527 0.00000
328 6.7671 0.00000
329 6.8325 0.00000
330 6.8429 0.00000
331 6.8787 0.00000
332 6.9108 0.00000
333 6.9504 0.00000
334 6.9598 0.00000
335 7.0097 0.00000
336 7.0410 0.00000
337 7.0740 0.00000
338 7.1027 0.00000
339 7.1396 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0623 2.00000
2 -21.6580 2.00000
3 -21.6134 2.00000
4 -21.5631 2.00000
5 -21.4876 2.00000
6 -21.4072 2.00000
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339 7.1346 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
19.189 26.778 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.778 37.372 -0.003 -0.002 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.280 -0.000 0.000 7.982 -0.000 0.000
-0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.982 -0.000
-0.001 -0.002 0.000 -0.000 4.280 0.000 -0.000 7.982
-0.004 -0.005 7.982 -0.000 0.000 14.897 -0.001 0.000
-0.002 -0.003 -0.000 7.982 -0.000 -0.001 14.896 -0.001
-0.002 -0.003 0.000 -0.000 7.982 0.000 -0.001 14.896
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.197 0.005 0.074 -0.081 -0.004 -0.032
-7.077 3.881 -0.116 -0.001 -0.041 0.046 0.002 0.019
0.197 -0.116 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.005 -0.001 0.059 6.439 0.020 -0.015 -2.147 -0.009
0.074 -0.041 -0.118 0.020 5.975 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.018
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-0.032 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 57519.75336 57451.32455-68931.69106 -45.31044 345.77783 -110.06765
Hartree 67610.77515 67254.13218-56810.81307 9.65833 345.21436 -31.49362
E(xc) -2609.94739 -2608.37285 -2609.39985 0.72752 -0.11229 -0.22757
Local ************************117853.45257 56.09670 -698.56341 102.88998
n-local -804.08437 -796.83954 -781.37718 -10.65285 -1.56904 -3.16826
augment 336.80549 331.86434 328.95614 0.00513 0.55647 2.78137
Kinetic 10548.53994 10468.63908 10418.78869 -1.68982 6.79405 40.98626
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5141590 -29.5856722 -48.4865656 8.8345773 -1.9020195 1.7005132
in kB -14.7751514 -21.3088330 -34.9220433 6.3630304 -1.3699136 1.2247804
external PRESSURE = -23.6686759 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
-----------------------------------------------------------------------------------------------
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0.937E+02 -.150E+03 -.695E+03 -.107E+03 0.173E+03 0.668E+03 0.132E+02 -.227E+02 0.268E+02 0.392E-03 -.505E-02 0.120E-01
-.104E+03 0.758E+02 -.917E+03 0.894E+02 -.101E+03 0.937E+03 0.150E+02 0.252E+02 -.191E+02 -.113E-01 -.716E-02 0.790E-02
0.133E+03 -.130E+03 -.870E+03 -.153E+03 0.140E+03 0.857E+03 0.210E+02 -.104E+02 0.146E+02 0.185E-01 -.164E-01 0.474E-02
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.215E-03 -.896E-03 -.302E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.850E-05 -.356E-03 -.100E-02
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 -.245E-03 -.107E-03 0.175E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.219E-03 0.359E-03 -.737E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.255E-03 -.702E-03 -.130E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.419E-03 -.250E-03 -.120E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.958E-04 -.126E-03 0.429E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.407E-03 0.360E-03 -.812E-03
-.311E+02 0.388E+02 -.278E+02 0.365E+02 -.419E+02 0.235E+02 -.550E+01 0.309E+01 0.449E+01 0.265E-02 0.102E-06 0.170E-03
0.454E+02 0.541E+02 -.954E+02 -.511E+02 -.586E+02 0.920E+02 0.575E+01 0.462E+01 0.338E+01 -.243E-02 -.172E-02 0.410E-03
0.471E+02 -.765E+02 -.145E+03 -.520E+02 0.830E+02 0.145E+03 0.499E+01 -.654E+01 0.514E+00 -.331E-03 -.212E-02 0.242E-02
-.247E+02 0.751E+02 -.162E+03 0.271E+02 -.829E+02 0.162E+03 -.237E+01 0.775E+01 -.424E+00 -.923E-04 0.242E-02 0.302E-02
0.298E+02 -.391E+01 -.198E+03 -.342E+02 0.136E+01 0.205E+03 0.430E+01 0.255E+01 -.658E+01 0.160E-03 -.660E-03 0.153E-02
-.900E+02 -.341E+02 -.153E+03 0.980E+02 0.379E+02 0.154E+03 -.775E+01 -.360E+01 -.710E+00 -.165E-01 -.825E-02 0.175E-03
-.739E+01 -.134E+02 -.187E+03 0.905E+01 0.132E+02 0.192E+03 -.204E+01 0.122E+00 -.666E+01 0.158E-02 -.276E-02 -.782E-02
0.513E+02 -.618E+02 -.183E+03 -.525E+02 0.634E+02 0.186E+03 0.128E+01 -.228E+01 -.501E+01 0.410E-02 -.389E-02 0.338E-02
-----------------------------------------------------------------------------------------------
-.939E+02 -.785E+02 0.443E+02 0.803E-12 -.469E-12 0.119E-11 0.939E+02 0.785E+02 -.446E+02 0.300E-01 -.164E-01 0.384E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.007692 0.109925 0.199311
3.60745 1.20693 7.19747 -0.071522 -0.052044 0.053763
2.95437 0.86173 14.26315 0.100610 0.127655 0.167388
0.94443 3.87244 3.50819 -0.011837 -0.036021 0.095575
0.87618 3.72096 10.83849 0.122657 0.442101 -0.233732
3.39064 3.61268 5.35788 -0.004723 0.012569 0.041744
3.35076 3.40922 12.60719 -0.052366 -0.307053 -0.393036
1.22142 6.14950 8.95038 -0.107180 -0.208814 0.314787
3.66488 6.08197 7.18600 -0.020549 0.003098 0.159190
3.14318 5.80775 14.44332 0.091424 -0.119204 0.325026
1.07195 8.73013 3.43572 0.002879 -0.001065 0.091505
0.82611 8.53496 10.86184 0.310661 -0.150851 0.043096
3.47007 8.49364 5.35472 -0.005362 -0.039179 0.037045
3.34088 8.17831 12.63021 -0.068924 0.369362 -0.097890
6.05402 1.68671 9.06180 0.018109 -0.027454 -0.088084
8.43817 0.96283 7.22206 0.079414 -0.011782 0.017144
7.92113 1.18781 14.45234 -0.178977 0.073438 0.112768
5.77992 3.59475 3.48153 0.051449 -0.016793 0.109829
5.81259 4.13731 10.80144 -0.301250 0.778763 -0.130810
8.21829 3.38571 5.37797 0.025087 0.035036 0.039129
8.13650 3.44317 12.56035 0.040314 -0.014124 0.026692
6.12592 6.61369 9.02469 -0.056197 -0.060471 0.215815
8.50051 5.89070 7.14882 0.066040 0.035398 0.138424
7.89181 6.37688 15.27464 0.109445 0.171696 0.191745
5.85112 8.47203 3.45956 0.037820 0.002184 0.123346
5.71534 9.01134 10.85393 0.381921 -0.638556 0.643419
8.31669 8.28469 5.30648 0.000341 0.004078 0.013379
8.16519 8.34059 12.76884 -0.006071 -0.146627 0.134903
9.39804 3.77619 15.24813 -0.071906 0.050839 0.030667
5.28495 2.17417 15.27552 -0.067872 0.120730 -0.039303
5.61054 5.04410 16.77476 -0.315245 -0.181278 -0.482510
0.66226 0.16681 2.42295 -0.010695 -0.007350 -0.026851
0.75887 0.29854 10.27441 -0.112439 0.008106 -0.102179
2.90234 2.36454 6.28998 0.000729 0.038252 -0.025960
2.94980 1.83285 12.94379 -0.003916 0.139623 0.081339
1.46938 2.63659 2.52250 0.012025 0.025030 -0.034174
1.48663 2.71351 9.72389 -0.036333 -0.178582 -0.139040
4.03951 4.78911 6.27773 0.019625 -0.102774 -0.066077
3.48431 4.30339 13.97656 -0.013677 -0.235299 -0.143460
4.49760 3.02877 4.31449 0.053643 -0.019502 -0.050594
4.33448 3.67200 11.26242 -0.514713 -0.606543 1.489380
2.13493 4.26225 4.55615 -0.065633 0.023355 -0.040302
1.90749 3.96575 12.04180 0.029903 0.037388 0.012703
2.56977 0.70314 8.34894 0.051680 -0.008039 -0.077703
1.46937 0.70074 14.93066 0.082315 -0.020661 -0.060816
0.10127 1.42851 7.87645 -0.062444 0.017090 -0.086676
8.73572 2.24864 15.42128 -0.028599 -0.008429 0.007895
0.45962 5.08884 2.57202 -0.006467 0.004193 -0.020848
0.65559 5.15467 10.10537 -0.244732 0.174411 -0.467669
2.96912 7.25033 6.28584 -0.016713 0.076865 -0.066856
3.67843 6.71191 13.20641 0.137119 0.056372 -0.224802
1.58035 7.44972 2.50044 0.009845 -0.020565 -0.030534
1.36834 7.60243 9.65692 -0.025789 0.095966 -0.017805
4.07443 9.68731 6.28742 0.019976 -0.061286 -0.038857
3.64845 9.19615 13.85835 -0.033973 -0.012901 -0.021728
4.60886 7.90561 4.34981 0.042082 0.002971 -0.034839
4.25067 8.49844 11.33230 0.281240 0.026004 -0.253650
2.24022 9.12930 4.50392 -0.050460 0.024739 -0.035737
1.79300 8.42773 12.17319 0.004388 -0.071530 -0.018935
2.66471 5.64461 8.39878 0.078767 0.025683 -0.119989
0.24468 6.27738 7.66230 -0.035633 0.059536 -0.125258
9.00768 5.26175 15.90227 -0.360673 -0.071171 -0.084088
5.40179 9.64412 2.45033 0.004631 -0.009199 -0.036800
5.57307 0.80063 10.34514 0.086286 -0.049489 0.192100
7.93010 1.91788 6.01076 -0.030169 0.052021 -0.020318
7.63627 1.95198 13.02506 -0.018146 0.044960 -0.000192
6.30340 2.32626 2.53849 -0.013414 0.010115 -0.031064
6.38445 3.18246 9.61212 0.082033 -0.089554 0.114768
8.53081 4.35370 6.64493 -0.012265 -0.116267 -0.093698
8.96328 4.17905 13.72825 -0.047799 0.006851 -0.032928
9.46665 3.22759 4.35691 0.083202 -0.022995 -0.060667
9.18737 3.20005 11.41404 1.188295 -0.301509 -1.836707
6.94432 3.96806 4.55966 -0.075025 0.017715 -0.047941
6.84924 4.25196 12.05133 0.017975 0.029667 0.032660
7.35881 0.96868 8.43178 -0.060284 0.015923 0.018071
6.49438 0.96873 15.25725 -0.154505 0.575910 0.156997
4.91743 1.83061 7.91856 0.037774 0.004214 0.018509
3.84213 1.44595 15.51990 0.070823 0.147310 0.012972
5.36508 4.78358 2.47861 -0.009196 0.015195 -0.059950
5.69316 5.66081 10.26478 -0.175118 0.105064 -0.385788
8.01512 6.79763 5.89224 -0.033918 0.065017 -0.055500
8.11577 6.99168 13.73093 -0.244006 -0.038023 0.095518
6.34351 7.18914 2.52059 0.009689 0.000408 -0.034802
6.28342 8.11344 9.62901 -0.009641 0.087572 -0.118664
8.63301 9.22321 6.59846 0.006838 -0.057086 -0.042367
8.63524 9.53557 13.90545 -0.091201 -0.003701 0.022038
9.56397 8.15141 4.28599 0.091644 -0.021676 -0.047502
9.09184 8.09275 11.38789 -0.733963 0.312189 1.735423
7.04670 8.88143 4.49138 -0.090475 0.045350 -0.064854
6.72570 8.84200 12.16233 0.002471 -0.009584 0.028223
7.52852 6.07982 8.43060 0.004029 -0.016016 -0.066622
6.42488 5.65971 15.42389 0.315735 0.552394 0.317958
5.03364 6.65883 7.83177 -0.028523 0.016066 -0.104676
3.97134 5.94771 15.88459 -0.185218 0.101207 0.379699
5.39822 3.44390 16.28019 -0.501965 -0.186875 -0.037441
5.27552 2.62972 13.67527 -0.015322 0.159922 0.093413
8.08829 7.59631 16.37075 -0.087527 -0.048049 -0.051642
1.18038 3.56604 15.76422 0.004519 0.051213 0.015351
1.61427 6.30149 14.67264 -0.049396 0.126940 0.070276
6.72902 4.70930 17.93184 0.709132 -0.259896 0.705617
4.60854 5.89892 17.96813 0.828010 -0.496881 1.555134
0.96997 1.11061 2.51920 0.001932 -0.017613 -0.002115
1.91101 2.92067 1.70578 0.006248 -0.016359 0.013504
0.89969 5.98315 2.57297 0.006606 0.001741 0.004358
2.01151 7.69841 1.66639 -0.001879 -0.009926 0.030503
5.73694 0.83651 2.53741 0.005025 -0.013085 -0.017169
6.67964 2.59178 1.68331 0.003963 -0.011695 0.015546
5.73957 5.70577 2.54378 0.014440 0.012282 0.003999
6.73312 7.44186 1.66745 0.009778 -0.016364 0.024916
5.98756 2.22458 13.12687 -0.119222 -0.002328 0.151829
0.78950 0.14425 14.50040 0.006682 0.020701 0.011184
7.48696 8.35658 16.28264 0.045386 -0.021954 0.016184
1.44570 2.62294 15.80211 -0.009869 0.013753 -0.026951
1.12991 5.98440 15.45516 -0.134789 -0.005502 0.073056
7.59168 5.12962 17.99041 0.300570 0.197255 -0.157691
4.92082 5.87445 18.94037 -0.368972 -0.080323 -2.121705
3.73984 6.36017 16.83218 0.051759 -0.603512 -1.390269
-----------------------------------------------------------------------------------
total drift: 0.039374 0.051505 0.047785
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6625972025 eV
energy without entropy= -845.6771860224 energy(sigma->0) = -845.66746014
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.503 2.113
5 0.622 0.991 0.526 2.139
6 0.619 0.975 0.509 2.103
7 0.602 0.911 0.458 1.971
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.984 0.502 2.113
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.626 0.994 0.523 2.143
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.947 0.471 2.037
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.616 0.920 0.444 1.981
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.599 0.890 0.431 1.920
29 0.623 0.954 0.472 2.049
30 0.616 0.940 0.465 2.021
31 0.589 0.862 0.416 1.866
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 2.976 0.006 4.218
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 4.233
39 1.236 2.998 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.235 2.971 0.005 4.211
42 1.234 2.991 0.005 4.230
43 1.235 3.003 0.006 4.244
44 1.235 2.991 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
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 2.998 0.006 4.241
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 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.942 0.006 4.189
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 4.239
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 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.237 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.242 2.936 0.006 4.184
77 1.231 3.005 0.005 4.241
78 1.242 2.969 0.007 4.218
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.961 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.948 0.005 4.186
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.242 2.953 0.006 4.201
93 1.231 3.007 0.005 4.242
94 1.234 2.965 0.007 4.206
95 1.226 2.978 0.004 4.208
96 1.243 2.979 0.010 4.232
97 1.245 2.949 0.011 4.204
98 1.245 2.957 0.011 4.213
99 1.244 2.966 0.011 4.220
100 1.240 2.977 0.010 4.227
101 1.245 2.909 0.009 4.162
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 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.155 0.006 0.000 0.162
116 0.140 0.004 0.000 0.145
117 0.122 0.005 0.000 0.127
--------------------------------------------------
tot 108.03 239.03 15.97 363.03
total amount of memory used by VASP MPI-rank0 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. 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): 1066.317
User time (sec): 873.268
System time (sec): 193.049
Elapsed time (sec): 1066.560
Maximum memory used (kb): 939180.
Average memory used (kb): N/A
Minor page faults: 302644
Major page faults: 0
Voluntary context switches: 21892