./iterations/neb0_image06_iter32_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 06:13:19
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 0.089 0.609- 55 1.62 45 1.64 35 1.64 78 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 1.61 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 0.349 0.538- 39 1.64 43 1.65 35 1.65 41 1.68
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 0.322 0.594 0.616- 39 1.61 99 1.63 51 1.63 94 1.69
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 0.841 0.539- 57 1.61 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 0.122 0.617- 66 1.65 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 1.60 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 0.808 0.655 0.653- 92 1.61 97 1.64 82 1.67 62 1.69
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 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.541 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.70
31 0.575 0.516 0.715- 95 1.66 92 1.66 100 1.69 101 1.72 94 2.02
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 0.189 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 0.358 0.440 0.596- 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 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.61 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 1.68
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 0.378 0.690 0.564- 14 1.62 10 1.63
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- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 14 1.63 12 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 0.921 0.540 0.679- 29 1.67 24 1.69
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 0.201 0.556- 21 1.64 17 1.65
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 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.104 0.652- 17 1.65 30 1.70
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.63 3 1.64
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 0.832 0.717 0.587- 28 1.66 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 0.886 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 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.659 0.586 0.661- 24 1.61 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.606 0.678- 117 1.03 10 1.69 31 2.02
95 0.548 0.356 0.695- 30 1.61 31 1.66
96 0.541 0.270 0.584- 110 0.98 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.647 0.627- 114 0.98 10 1.63
100 0.691 0.484 0.767- 115 0.96 31 1.69
101 0.477 0.599 0.766- 116 0.95 31 1.72
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 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.98
115 0.779 0.529 0.767- 100 0.96
116 0.503 0.605 0.805- 101 0.95
117 0.386 0.647 0.717- 94 1.03
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
0.303946940 0.089116310 0.609151630
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.344051840 0.349125560 0.537731350
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322463530 0.594486080 0.615926470
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342635490 0.840693990 0.538941800
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.811441630 0.122356670 0.617187790
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835349470 0.353377200 0.536177120
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.808086090 0.654862960 0.652541180
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837817670 0.855010170 0.545404940
0.964024640 0.387910610 0.650968310
0.541475410 0.226788040 0.652387580
0.575404330 0.516436060 0.715241650
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302426350 0.188979360 0.552753400
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357569290 0.439962990 0.596204130
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.196041650 0.407230990 0.514026610
0.263719420 0.072158670 0.356370560
0.151102430 0.071699680 0.637155330
0.010392970 0.146599630 0.336202620
0.896369190 0.230744630 0.658335040
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378482950 0.689901030 0.563622490
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374132820 0.943932060 0.591516870
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.184040830 0.864301410 0.519538840
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921278200 0.539553390 0.678600320
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783652680 0.200593980 0.556008150
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919770560 0.428960360 0.585973420
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703110870 0.436554910 0.514482290
0.755190000 0.099409530 0.359906590
0.664841530 0.104079420 0.651759070
0.504645980 0.187864810 0.338000330
0.395339080 0.149349670 0.662501320
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.831613090 0.716836900 0.586603380
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.885594010 0.978749960 0.593647640
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690316760 0.907360560 0.519221470
0.772605710 0.623934630 0.359856240
0.659042670 0.585620960 0.660726990
0.516571310 0.683355240 0.334295690
0.411943120 0.606086450 0.677580040
0.548102660 0.356165500 0.694777230
0.540983610 0.270439660 0.583972970
0.829612580 0.779088640 0.698614170
0.120997920 0.366305180 0.672906120
0.166069620 0.647460570 0.626965340
0.691393260 0.484078680 0.767145510
0.477472840 0.598937740 0.765828690
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
0.613604920 0.228093860 0.560632130
0.080768520 0.014730460 0.618949100
0.768699560 0.857321050 0.695054110
0.148387780 0.269390450 0.674462260
0.114882310 0.614169620 0.660068690
0.778958350 0.529172420 0.766950060
0.503075710 0.604606160 0.805002950
0.386167980 0.646642640 0.716848310
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
0.30394694 0.08911631 0.60915163
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34405184 0.34912556 0.53773135
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32246353 0.59448608 0.61592647
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34263549 0.84069399 0.53894180
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81144163 0.12235667 0.61718779
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83534947 0.35337720 0.53617712
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.80808609 0.65486296 0.65254118
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83781767 0.85501017 0.54540494
0.96402464 0.38791061 0.65096831
0.54147541 0.22678804 0.65238758
0.57540433 0.51643606 0.71524165
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30242635 0.18897936 0.55275340
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35756929 0.43996299 0.59620413
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19604165 0.40723099 0.51402661
0.26371942 0.07215867 0.35637056
0.15110243 0.07169968 0.63715533
0.01039297 0.14659963 0.33620262
0.89636919 0.23074463 0.65833504
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37848295 0.68990103 0.56362249
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37413282 0.94393206 0.59151687
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18404083 0.86430141 0.51953884
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92127820 0.53955339 0.67860032
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78365268 0.20059398 0.55600815
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91977056 0.42896036 0.58597342
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70311087 0.43655491 0.51448229
0.75519000 0.09940953 0.35990659
0.66484153 0.10407942 0.65175907
0.50464598 0.18786481 0.33800033
0.39533908 0.14934967 0.66250132
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83161309 0.71683690 0.58660338
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88559401 0.97874996 0.59364764
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69031676 0.90736056 0.51922147
0.77260571 0.62393463 0.35985624
0.65904267 0.58562096 0.66072699
0.51657131 0.68335524 0.33429569
0.41194312 0.60608645 0.67758004
0.54810266 0.35616550 0.69477723
0.54098361 0.27043966 0.58397297
0.82961258 0.77908864 0.69861417
0.12099792 0.36630518 0.67290612
0.16606962 0.64746057 0.62696534
0.69139326 0.48407868 0.76714551
0.47747284 0.59893774 0.76582869
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
0.61360492 0.22809386 0.56063213
0.08076852 0.01473046 0.61894910
0.76869956 0.85732105 0.69505411
0.14838778 0.26939045 0.67446226
0.11488231 0.61416962 0.66006869
0.77895835 0.52917242 0.76695006
0.50307571 0.60460616 0.80500295
0.38616798 0.64664264 0.71684831
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96175625 0.86837784 14.27100946
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.35255123 3.40199118 12.59779799
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14218782 5.79286260 14.42972824
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33874986 8.19199126 12.62615603
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.90694690 1.19228255 14.45927804
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13991255 3.44342052 12.56138599
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.87424945 6.38119424 15.28752595
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16396348 8.33149270 12.77757240
9.39376458 3.77992512 15.25067726
5.27630967 2.20989523 15.28392746
5.60692392 5.03231823 16.75645250
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94693913 1.84147536 12.94972977
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48426958 4.28714016 13.96767957
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.91029257 3.96818908 12.04245093
2.56976642 0.70313717 8.34893544
1.47239043 0.69866463 14.92707118
0.10127243 1.42851371 7.87644740
8.73450823 2.24844951 15.42326265
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68805898 6.72261640 13.20436734
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64566992 9.19797605 13.85786794
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79335274 8.42202952 12.17158969
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97722959 5.25758089 15.89803114
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63616248 1.95465193 13.02598102
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96253866 4.17992702 13.72799777
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85133731 4.25393074 12.05312646
7.35881302 0.96867827 8.43177642
6.47842862 1.01418317 15.26920293
4.91743192 1.83061483 7.91856357
3.85231050 1.45531098 15.52086892
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.10350407 6.98508814 13.74275627
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.62951142 9.53725281 13.90778694
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72666741 8.84161165 12.16415445
7.52851727 6.07981869 8.43059684
6.42192267 5.70647803 15.47930049
5.03363615 6.65883213 7.83177245
4.01410558 5.90590032 15.87412835
5.34088771 3.47059060 16.27701862
5.27151741 2.63525059 13.68113187
8.08401046 7.59168902 16.36690922
1.17904245 3.56939489 15.76462925
1.61823552 6.30906298 14.68834336
6.73715717 4.71701756 17.97243952
4.65264814 5.83624100 17.94158948
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
5.97916269 2.22261956 13.13431014
0.78703430 0.14353832 14.50054145
7.49045450 8.35401065 16.28350527
1.44593801 2.62502675 15.80108600
1.11944999 5.98466531 15.46387805
7.59041943 5.15642540 17.96786058
4.90213070 5.89147590 18.85935151
3.76294437 6.30109281 16.79409282
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1346
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) : 0.4238982E+04 (-0.2386042E+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 = 46052.10907015
-Hartree energ DENC = -76161.44269217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22362077
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00050535
eigenvalues EBANDS = -1924.96740642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.98200338 eV
energy without entropy = 4238.98250873 energy(sigma->0) = 4238.98217183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4665310E+04 (-0.4568652E+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 = 46052.10907015
-Hartree energ DENC = -76161.44269217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22362077
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02359191
eigenvalues EBANDS = -6590.30151312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.32800605 eV
energy without entropy = -426.35159797 energy(sigma->0) = -426.33587002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5157887E+03 (-0.5135347E+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 = 46052.10907015
-Hartree energ DENC = -76161.44269217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22362077
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227831
eigenvalues EBANDS = -7106.07886995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.11667648 eV
energy without entropy = -942.12895479 energy(sigma->0) = -942.12076925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233350E+02 (-0.1228872E+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 = 46052.10907015
-Hartree energ DENC = -76161.44269217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22362077
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01226404
eigenvalues EBANDS = -7118.41235097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.45017177 eV
energy without entropy = -954.46243581 energy(sigma->0) = -954.45425979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4003331E+00 (-0.3998089E+00)
number of electron 560.0000171 magnetization
augmentation part 51.9128207 magnetization
Broyden mixing:
rms(total) = 0.81072E+01 rms(broyden)= 0.81016E+01
rms(prec ) = 0.84196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -76161.44269217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.22362077
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01224263
eigenvalues EBANDS = -7118.81266262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.85050483 eV
energy without entropy = -954.86274747 energy(sigma->0) = -954.85458571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081097E+03 (-0.4703165E+02)
number of electron 560.0000152 magnetization
augmentation part 42.2788404 magnetization
Broyden mixing:
rms(total) = 0.37481E+01 rms(broyden)= 0.37458E+01
rms(prec ) = 0.37812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -77476.61421467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.00063917
PAW double counting = 45801.54917815 -45404.91536874
entropy T*S EENTRO = 0.01159834
eigenvalues EBANDS = -5755.59887902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74080563 eV
energy without entropy = -846.75240397 energy(sigma->0) = -846.74467174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4520797E+00 (-0.1477345E+01)
number of electron 560.0000154 magnetization
augmentation part 41.5853292 magnetization
Broyden mixing:
rms(total) = 0.14560E+01 rms(broyden)= 0.14558E+01
rms(prec ) = 0.14845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.2751 1.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -77692.86865529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.11200861
PAW double counting = 65298.56180232 -64901.62449926
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -5550.30722067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28872591 eV
energy without entropy = -846.30032314 energy(sigma->0) = -846.29259165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3588342E+00 (-0.9869478E-01)
number of electron 560.0000153 magnetization
augmentation part 41.8049374 magnetization
Broyden mixing:
rms(total) = 0.59836E+00 rms(broyden)= 0.59834E+00
rms(prec ) = 0.61641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
1.0831 1.0831 2.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -77796.90387467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97758710
PAW double counting = 75119.84115744 -74722.95162502
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -5449.73097515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92989169 eV
energy without entropy = -845.94148916 energy(sigma->0) = -845.93375751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7350601E-01 (-0.4321842E-01)
number of electron 560.0000153 magnetization
augmentation part 41.7269353 magnetization
Broyden mixing:
rms(total) = 0.86865E-01 rms(broyden)= 0.86821E-01
rms(prec ) = 0.99949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.5166 1.0361 1.0361 1.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -77932.42085704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91324517
PAW double counting = 82960.48924364 -82564.17952237
entropy T*S EENTRO = 0.01159732
eigenvalues EBANDS = -5319.49633354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85638568 eV
energy without entropy = -845.86798301 energy(sigma->0) = -845.86025146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4893372E-02 (-0.7193372E-02)
number of electron 560.0000153 magnetization
augmentation part 41.6846382 magnetization
Broyden mixing:
rms(total) = 0.57900E-01 rms(broyden)= 0.57868E-01
rms(prec ) = 0.68852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
2.5594 1.6428 1.0170 1.0170 0.7138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -77961.02864644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49613123
PAW double counting = 82541.72866718 -82145.37834222
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -5291.50714044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85149231 eV
energy without entropy = -845.86308954 energy(sigma->0) = -845.85535805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.6047733E-02 (-0.6794764E-03)
number of electron 560.0000153 magnetization
augmentation part 41.6984402 magnetization
Broyden mixing:
rms(total) = 0.32671E-01 rms(broyden)= 0.32667E-01
rms(prec ) = 0.44595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
2.4920 2.2884 1.0352 1.0352 1.0331 1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -77975.57318158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62161326
PAW double counting = 82347.21892360 -81950.78165578
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -5277.16898253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84544458 eV
energy without entropy = -845.85704189 energy(sigma->0) = -845.84931035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.6048876E-02 (-0.8244639E-03)
number of electron 560.0000153 magnetization
augmentation part 41.6982385 magnetization
Broyden mixing:
rms(total) = 0.12878E-01 rms(broyden)= 0.12864E-01
rms(prec ) = 0.24146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
2.9193 2.5087 1.1465 1.1465 0.9209 0.9361 0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -77999.31997829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78933147
PAW double counting = 82002.19683201 -81605.68537370
entropy T*S EENTRO = 0.01159743
eigenvalues EBANDS = -5253.65804575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83939570 eV
energy without entropy = -845.85099313 energy(sigma->0) = -845.84326151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3118374E-03 (-0.5180076E-03)
number of electron 560.0000153 magnetization
augmentation part 41.7040322 magnetization
Broyden mixing:
rms(total) = 0.14937E-01 rms(broyden)= 0.14930E-01
rms(prec ) = 0.20238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
3.1631 2.5363 1.1528 1.1528 1.1532 1.1532 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78016.53849347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87301630
PAW double counting = 81918.23508667 -81521.67345272
entropy T*S EENTRO = 0.01159750
eigenvalues EBANDS = -5236.57307928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.83908386 eV
energy without entropy = -845.85068136 energy(sigma->0) = -845.84294970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3069879E-02 (-0.3474619E-03)
number of electron 560.0000153 magnetization
augmentation part 41.7019962 magnetization
Broyden mixing:
rms(total) = 0.10679E-01 rms(broyden)= 0.10669E-01
rms(prec ) = 0.14081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6324
3.6168 2.4364 2.4364 1.1159 1.1159 0.9881 0.9881 0.9969 0.9969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78027.92000026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91475745
PAW double counting = 81960.11551803 -81563.55322704
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -5225.23704058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84215374 eV
energy without entropy = -845.85375126 energy(sigma->0) = -845.84601958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.5419841E-02 (-0.1460730E-03)
number of electron 560.0000153 magnetization
augmentation part 41.7006342 magnetization
Broyden mixing:
rms(total) = 0.40521E-02 rms(broyden)= 0.40453E-02
rms(prec ) = 0.58176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7534
5.1499 2.7865 2.4791 1.0872 1.0872 1.1005 1.1005 0.9331 0.9049 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78040.30833901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95048379
PAW double counting = 82077.79482483 -81681.24034364
entropy T*S EENTRO = 0.01159761
eigenvalues EBANDS = -5212.88203830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84757358 eV
energy without entropy = -845.85917119 energy(sigma->0) = -845.85143945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2453575E-02 (-0.6595115E-04)
number of electron 560.0000153 magnetization
augmentation part 41.6980600 magnetization
Broyden mixing:
rms(total) = 0.40462E-02 rms(broyden)= 0.40440E-02
rms(prec ) = 0.46964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6919
5.4462 2.7602 2.4783 1.0718 1.0718 0.9388 0.9388 1.0293 1.0293 0.9231
0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78045.35788474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96283287
PAW double counting = 82081.03926466 -81684.49057736
entropy T*S EENTRO = 0.01159765
eigenvalues EBANDS = -5207.84150137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85002716 eV
energy without entropy = -845.86162480 energy(sigma->0) = -845.85389304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9549297E-03 (-0.1344470E-04)
number of electron 560.0000153 magnetization
augmentation part 41.6989583 magnetization
Broyden mixing:
rms(total) = 0.24084E-02 rms(broyden)= 0.24075E-02
rms(prec ) = 0.29851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
5.8779 2.7452 2.4645 1.4900 1.4900 1.1050 1.1050 0.9056 0.9774 0.9774
0.9996 0.9996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78046.00072838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95583054
PAW double counting = 82068.74752715 -81672.19697694
entropy T*S EENTRO = 0.01159764
eigenvalues EBANDS = -5207.19447324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85098209 eV
energy without entropy = -845.86257973 energy(sigma->0) = -845.85484797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) :-0.1136497E-02 (-0.5469876E-05)
number of electron 560.0000153 magnetization
augmentation part 41.6990134 magnetization
Broyden mixing:
rms(total) = 0.11844E-02 rms(broyden)= 0.11837E-02
rms(prec ) = 0.16143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8602
7.0878 3.1504 2.5178 2.2761 0.9588 0.9588 1.1699 1.1699 1.0021 1.0021
1.0131 1.0131 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78046.74141646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95240843
PAW double counting = 82058.17065373 -81661.62168818
entropy T*S EENTRO = 0.01159764
eigenvalues EBANDS = -5206.44991488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85211858 eV
energy without entropy = -845.86371623 energy(sigma->0) = -845.85598447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6541091E-03 (-0.3038827E-05)
number of electron 560.0000153 magnetization
augmentation part 41.6991441 magnetization
Broyden mixing:
rms(total) = 0.10254E-02 rms(broyden)= 0.10251E-02
rms(prec ) = 0.11855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
7.3483 3.2198 2.4893 2.4258 1.2984 1.2984 1.0022 1.0022 1.0453 1.0453
0.9086 0.9086 1.0301 1.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78047.28132269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94844582
PAW double counting = 82055.01940939 -81658.47164608
entropy T*S EENTRO = 0.01159765
eigenvalues EBANDS = -5205.90549792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85277269 eV
energy without entropy = -845.86437035 energy(sigma->0) = -845.85663858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.1593629E-03 (-0.2926085E-05)
number of electron 560.0000153 magnetization
augmentation part 41.6991010 magnetization
Broyden mixing:
rms(total) = 0.70091E-03 rms(broyden)= 0.69993E-03
rms(prec ) = 0.79762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8352
7.5576 3.3603 2.6166 2.4490 1.1114 1.1114 1.2240 1.2240 1.0850 1.0850
0.9165 0.9430 0.9430 0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78047.32184141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94930902
PAW double counting = 82053.33149638 -81656.78322053
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5205.86651431
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85293206 eV
energy without entropy = -845.86452972 energy(sigma->0) = -845.85679794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7079917E-04 (-0.5345868E-06)
number of electron 560.0000153 magnetization
augmentation part 41.6991990 magnetization
Broyden mixing:
rms(total) = 0.38760E-03 rms(broyden)= 0.38741E-03
rms(prec ) = 0.45878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8774
7.8202 3.8040 2.7091 2.4735 1.5450 1.5450 1.1090 1.1090 0.9934 0.9934
1.1091 1.1091 0.9403 0.9403 0.9896 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78047.31607987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94874100
PAW double counting = 82052.57357194 -81656.02471636
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5205.87235837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85300286 eV
energy without entropy = -845.86460051 energy(sigma->0) = -845.85686874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5129017E-04 (-0.4727774E-06)
number of electron 560.0000153 magnetization
augmentation part 41.6991664 magnetization
Broyden mixing:
rms(total) = 0.26372E-03 rms(broyden)= 0.26346E-03
rms(prec ) = 0.29854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8917
8.1383 4.3723 2.8517 2.4902 1.5750 1.3913 1.3913 1.0513 1.0513 0.9741
0.9741 1.1371 1.0242 1.0242 0.9139 0.8992 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78047.32943390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94952527
PAW double counting = 82052.90842992 -81656.35914262
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5205.86027161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85305415 eV
energy without entropy = -845.86465181 energy(sigma->0) = -845.85692003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1148788E-04 (-0.2636088E-06)
number of electron 560.0000153 magnetization
augmentation part 41.6991179 magnetization
Broyden mixing:
rms(total) = 0.31344E-03 rms(broyden)= 0.31337E-03
rms(prec ) = 0.33493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8876
8.1596 4.5986 2.9062 2.5167 2.0364 1.3468 1.3468 1.1813 1.1813 0.9905
0.9905 1.0629 1.0629 1.0489 1.0489 0.8732 0.8732 0.7513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78047.33361628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95022222
PAW double counting = 82053.32745803 -81656.77804252
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5205.85692589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85306563 eV
energy without entropy = -845.86466329 energy(sigma->0) = -845.85693152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3970519E-05 (-0.1197486E-06)
number of electron 560.0000153 magnetization
augmentation part 41.6991179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46052.10907015
-Hartree energ DENC = -78047.32627558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95039773
PAW double counting = 82053.88098321 -81657.33153386
entropy T*S EENTRO = 0.01159766
eigenvalues EBANDS = -5205.86447990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.85306960 eV
energy without entropy = -845.86466727 energy(sigma->0) = -845.85693549
--------------------------------------------------------------------------------------------------------
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 -90.1796 2 -90.2263 3 -90.0028 4 -89.9895 5 -89.9264
6 -90.2033 7 -90.2454 8 -90.0767 9 -90.1749 10 -90.1228
11 -89.9688 12 -90.2673 13 -90.1933 14 -90.1006 15 -90.3194
16 -90.2050 17 -90.9309 18 -90.0026 19 -90.2047 20 -90.1727
21 -90.2085 22 -90.1172 23 -90.1053 24 -90.3401 25 -89.9870
26 -90.4021 27 -90.1709 28 -91.0436 29 -90.5647 30 -90.3744
31 -90.2178 32 -75.5054 33 -76.1569 34 -76.1053 35 -75.8021
36 -76.5189 37 -75.9667 38 -76.1010 39 -75.8552 40 -76.0707
41 -76.0492 42 -76.0777 43 -75.5085 44 -76.0923 45 -76.0626
46 -76.0978 47 -76.4286 48 -75.5307 49 -75.8610 50 -76.0616
51 -76.0416 52 -76.5024 53 -76.0778 54 -76.1151 55 -76.0120
56 -76.0622 57 -76.1722 58 -76.0614 59 -76.2027 60 -76.0279
61 -75.9913 62 -76.2453 63 -75.5351 64 -76.3391 65 -76.0891
66 -76.6391 67 -76.5642 68 -76.2661 69 -76.0681 70 -76.3443
71 -76.0801 72 -76.1587 73 -76.0619 74 -76.3205 75 -76.1610
76 -76.3940 77 -76.1879 78 -75.9877 79 -75.5592 80 -75.9594
81 -76.0519 82 -76.2739 83 -76.5614 84 -76.0883 85 -76.1100
86 -76.6884 87 -76.0618 88 -76.3271 89 -76.0484 90 -76.2395
91 -76.0782 92 -75.8461 93 -76.0974 94 -76.5463 95 -76.0317
96 -76.1614 97 -75.9627 98 -76.1640 99 -75.9722 100 -74.9026
101 -75.9635 102 -38.9933 103 -40.7439 104 -39.0323 105 -40.7201
106 -39.0044 107 -40.7777 108 -39.0369 109 -40.7782 110 -40.1219
111 -40.0473 112 -40.3065 113 -40.0014 114 -40.0073 115 -39.5033
116 -40.3302 117 -39.5873
E-fermi : -1.4565 XC(G=0): -6.1288 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.6586 2.00000
4 -21.5691 2.00000
5 -21.4859 2.00000
6 -21.4467 2.00000
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250 -3.1544 2.00000
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255 -3.0560 2.00000
256 -3.0386 2.00000
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258 -3.0148 2.00000
259 -2.9820 2.00000
260 -2.9675 2.00000
261 -2.9478 2.00000
262 -2.9322 2.00000
263 -2.9038 2.00000
264 -2.8894 2.00000
265 -2.8234 2.00000
266 -2.8096 2.00000
267 -2.7649 2.00000
268 -2.7550 2.00000
269 -2.7498 2.00000
270 -2.7061 2.00000
271 -2.6732 2.00000
272 -2.6238 2.00000
273 -2.6033 2.00000
274 -2.5929 2.00000
275 -2.5678 2.00000
276 -2.5505 2.00000
277 -2.5219 2.00000
278 -2.4616 2.00000
279 -2.2680 2.00000
280 -1.6262 2.00272
281 2.7132 -0.00000
282 3.0768 -0.00000
283 3.6783 -0.00000
284 4.0902 0.00000
285 4.3460 0.00000
286 4.3715 0.00000
287 4.5137 0.00000
288 4.6560 0.00000
289 4.6782 0.00000
290 4.8797 0.00000
291 4.9953 0.00000
292 5.0707 0.00000
293 5.1236 0.00000
294 5.2419 0.00000
295 5.2670 0.00000
296 5.3584 0.00000
297 5.3946 0.00000
298 5.4123 0.00000
299 5.5305 0.00000
300 5.5509 0.00000
301 5.6598 0.00000
302 5.7306 0.00000
303 5.8060 0.00000
304 5.8611 0.00000
305 5.8837 0.00000
306 5.9708 0.00000
307 6.0301 0.00000
308 6.1002 0.00000
309 6.1387 0.00000
310 6.1999 0.00000
311 6.2139 0.00000
312 6.2516 0.00000
313 6.3475 0.00000
314 6.3650 0.00000
315 6.3903 0.00000
316 6.4360 0.00000
317 6.4652 0.00000
318 6.5000 0.00000
319 6.5290 0.00000
320 6.5593 0.00000
321 6.5963 0.00000
322 6.6215 0.00000
323 6.6432 0.00000
324 6.6708 0.00000
325 6.7035 0.00000
326 6.7319 0.00000
327 6.7668 0.00000
328 6.7903 0.00000
329 6.8161 0.00000
330 6.8404 0.00000
331 6.8890 0.00000
332 6.8997 0.00000
333 6.9493 0.00000
334 6.9648 0.00000
335 7.0049 0.00000
336 7.0354 0.00000
337 7.0695 0.00000
338 7.1134 0.00000
339 7.1405 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7192 2.00000
3 -21.6602 2.00000
4 -21.6011 2.00000
5 -21.5248 2.00000
6 -21.4951 2.00000
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--------------------------------------------------------------------------------------------------------
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
19.195 26.785 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.785 37.382 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003
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-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
13.355 -7.077 0.198 0.008 0.074 -0.081 -0.005 -0.033
-7.077 3.881 -0.117 -0.004 -0.042 0.046 0.003 0.019
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0.008 -0.004 0.059 6.440 0.021 -0.015 -2.147 -0.009
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-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 57498.62771 57397.74010-68844.44709 -31.66494 350.38284 -123.18609
Hartree 67572.44256 67179.74112-56704.83838 15.57151 342.65942 -23.85292
E(xc) -2610.84151 -2609.34026 -2610.32969 0.70618 -0.15697 -0.22140
Local ************************117662.01588 38.52097 -698.29396 103.93985
n-local -805.14429 -796.49430 -783.05841 -9.83986 -0.91481 -4.74012
augment 337.13398 332.00707 329.15430 -0.17367 0.46019 3.07210
Kinetic 10554.11583 10471.41560 10423.67767 -4.19646 5.90596 45.76321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6786046 -26.0033086 -44.2285203 8.9237318 0.0426704 0.7746135
in kB -12.7328671 -18.7286656 -31.8552218 6.4272432 0.0307330 0.5579089
external PRESSURE = -21.1055848 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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0.912E+02 -.152E+03 -.700E+03 -.104E+03 0.175E+03 0.674E+03 0.126E+02 -.236E+02 0.258E+02 -.228E-03 -.669E-05 0.689E-03
-.107E+03 0.808E+02 -.914E+03 0.903E+02 -.105E+03 0.936E+03 0.166E+02 0.240E+02 -.218E+02 0.359E-03 -.407E-03 0.332E-03
0.144E+03 -.130E+03 -.877E+03 -.165E+03 0.138E+03 0.860E+03 0.207E+02 -.785E+01 0.163E+02 0.264E-04 -.490E-03 -.343E-05
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.538E-04 0.125E-03 0.796E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.118E-03 -.153E-03 0.106E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.582E-04 0.135E-03 0.723E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.113E-03 0.454E-04 0.111E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.682E-04 0.120E-03 0.491E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.252E-05 -.138E-03 0.944E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.655E-04 0.129E-03 0.124E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.152E-04 0.356E-04 0.117E-03
-.316E+02 0.397E+02 -.275E+02 0.370E+02 -.429E+02 0.232E+02 -.549E+01 0.317E+01 0.450E+01 0.986E-04 -.532E-04 0.406E-04
0.457E+02 0.539E+02 -.957E+02 -.513E+02 -.584E+02 0.924E+02 0.576E+01 0.457E+01 0.332E+01 0.124E-04 0.115E-03 0.116E-03
0.467E+02 -.783E+02 -.145E+03 -.517E+02 0.851E+02 0.145E+03 0.500E+01 -.666E+01 0.484E+00 0.591E-04 -.327E-04 0.606E-04
-.243E+02 0.751E+02 -.161E+03 0.266E+02 -.827E+02 0.162E+03 -.237E+01 0.770E+01 -.411E+00 -.959E-04 0.523E-04 0.161E-03
0.302E+02 -.380E+01 -.197E+03 -.345E+02 0.128E+01 0.203E+03 0.434E+01 0.255E+01 -.640E+01 -.486E-04 -.327E-04 0.121E-03
-.901E+02 -.359E+02 -.149E+03 0.982E+02 0.399E+02 0.149E+03 -.770E+01 -.382E+01 -.167E+00 0.138E-03 -.365E-04 0.253E-04
-.491E+01 -.213E+02 -.199E+03 0.776E+01 0.217E+02 0.208E+03 -.219E+01 -.600E+00 -.866E+01 0.396E-04 -.808E-04 -.122E-04
0.546E+02 -.628E+02 -.186E+03 -.562E+02 0.650E+02 0.191E+03 0.152E+01 -.247E+01 -.564E+01 0.301E-04 -.103E-03 -.122E-03
-----------------------------------------------------------------------------------------------
-.100E+03 -.750E+02 0.473E+02 0.725E-12 0.568E-13 0.966E-12 0.100E+03 0.751E+02 -.473E+02 0.234E-02 -.447E-02 0.341E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.001531 0.098477 0.170542
3.60745 1.20693 7.19747 -0.071959 -0.053460 0.025271
2.96176 0.86838 14.27101 0.004836 0.047988 0.100573
0.94443 3.87244 3.50819 -0.012437 -0.034755 0.069509
0.87618 3.72096 10.83849 0.147510 0.461261 -0.208408
3.39064 3.61268 5.35788 -0.004850 0.013876 0.014339
3.35255 3.40199 12.59780 -0.094573 -0.195586 -0.382103
1.22142 6.14950 8.95038 -0.104097 -0.198618 0.291981
3.66488 6.08197 7.18600 -0.021653 0.003041 0.134815
3.14219 5.79286 14.42973 0.317187 0.148345 0.514922
1.07195 8.73013 3.43572 0.002602 -0.001327 0.066610
0.82611 8.53496 10.86184 0.262927 -0.164146 0.017473
3.47007 8.49364 5.35472 -0.005642 -0.039830 0.010848
3.33875 8.19199 12.62616 0.025362 -0.006432 0.064394
6.05402 1.68671 9.06180 0.026578 -0.035337 -0.112834
8.43817 0.96283 7.22206 0.075327 -0.015604 -0.007472
7.90695 1.19228 14.45928 -0.004747 0.091585 0.003910
5.77992 3.59475 3.48153 0.052189 -0.015331 0.080960
5.81259 4.13731 10.80144 -0.196222 0.799362 -0.094742
8.21829 3.38571 5.37797 0.024167 0.037932 0.012326
8.13991 3.44342 12.56139 -0.085102 -0.017857 0.005576
6.12592 6.61369 9.02469 -0.052487 -0.059050 0.194406
8.50051 5.89070 7.14882 0.062418 0.033068 0.115082
7.87425 6.38119 15.28753 0.624502 0.241146 -0.011144
5.85112 8.47203 3.45956 0.038687 0.000774 0.096228
5.71534 9.01134 10.85393 0.451273 -0.652648 0.677140
8.31669 8.28469 5.30648 -0.000392 0.006299 -0.012396
8.16396 8.33149 12.77757 -0.052437 -0.017446 -0.000682
9.39376 3.77993 15.25068 -0.092041 -0.073213 0.024164
5.27631 2.20990 15.28393 -0.127211 -0.349439 -0.328321
5.60692 5.03232 16.75645 0.346970 -0.018520 0.962670
0.66226 0.16681 2.42295 -0.009848 -0.009886 -0.017352
0.75887 0.29854 10.27441 -0.102640 0.005107 -0.088357
2.90234 2.36454 6.28998 0.001039 0.031331 -0.011894
2.94694 1.84148 12.94973 -0.016888 -0.173263 0.101034
1.46938 2.63659 2.52250 0.011023 0.027425 -0.024812
1.48663 2.71351 9.72389 -0.029458 -0.170564 -0.121388
4.03951 4.78911 6.27773 0.020122 -0.096675 -0.053232
3.48427 4.28714 13.96768 -0.064067 0.061986 -0.026020
4.49760 3.02877 4.31449 0.046611 -0.020143 -0.036306
4.33448 3.67200 11.26242 -0.444944 -0.618720 1.382104
2.13493 4.26225 4.55615 -0.059049 0.022684 -0.026574
1.91029 3.96819 12.04245 -0.084583 0.029840 -0.108603
2.56977 0.70314 8.34894 0.046510 -0.006720 -0.063420
1.47239 0.69866 14.92707 0.076732 -0.000186 -0.032749
0.10127 1.42851 7.87645 -0.053384 0.019354 -0.072288
8.73451 2.24845 15.42326 -0.001699 0.046111 -0.003340
0.45962 5.08884 2.57202 -0.005324 0.001672 -0.010477
0.65559 5.15467 10.10537 -0.246915 0.164309 -0.453466
2.96912 7.25033 6.28584 -0.016317 0.070997 -0.054490
3.68806 6.72262 13.20437 -0.055787 -0.156832 0.001127
1.58035 7.44972 2.50044 0.008824 -0.016978 -0.021708
1.36834 7.60243 9.65692 -0.026068 0.099272 -0.018697
4.07443 9.68731 6.28742 0.020041 -0.053974 -0.025279
3.64567 9.19798 13.85787 -0.000471 0.190944 0.073727
4.60886 7.90561 4.34981 0.035359 0.003072 -0.021243
4.25067 8.49844 11.33230 0.344394 0.105841 -0.370906
2.24022 9.12930 4.50392 -0.044206 0.024514 -0.022352
1.79335 8.42203 12.17159 -0.109534 -0.003213 -0.042747
2.66471 5.64461 8.39878 0.073880 0.023520 -0.108374
0.24468 6.27738 7.66230 -0.029918 0.058580 -0.113557
8.97723 5.25758 15.89803 -0.101083 -0.181012 -0.003608
5.40179 9.64412 2.45033 0.004689 -0.011746 -0.026781
5.57307 0.80063 10.34514 0.079124 -0.048333 0.204384
7.93010 1.91788 6.01076 -0.029005 0.045980 -0.007345
7.63616 1.95465 13.02598 -0.067497 -0.021232 0.058222
6.30340 2.32626 2.53849 -0.014863 0.012484 -0.020844
6.38445 3.18246 9.61212 0.075922 -0.081489 0.131195
8.53081 4.35370 6.64493 -0.011085 -0.110610 -0.081231
8.96254 4.17993 13.72800 0.021274 0.013985 0.008691
9.46665 3.22759 4.35691 0.077006 -0.024692 -0.047412
9.18737 3.20005 11.41404 1.249476 -0.307367 -1.881939
6.94432 3.96806 4.55966 -0.068117 0.016938 -0.033551
6.85134 4.25393 12.05313 -0.032774 0.013558 -0.027598
7.35881 0.96868 8.43178 -0.067498 0.019028 0.029688
6.47843 1.01418 15.26920 0.109768 0.311222 0.169773
4.91743 1.83061 7.91856 0.043007 0.006381 0.032235
3.85231 1.45531 15.52087 -0.218076 0.051856 0.050706
5.36508 4.78358 2.47861 -0.009050 0.012121 -0.047724
5.69316 5.66081 10.26478 -0.184393 0.088186 -0.371935
8.01512 6.79763 5.89224 -0.032853 0.059446 -0.043011
8.10350 6.98509 13.74276 -0.237880 0.041494 -0.060847
6.34351 7.18914 2.52059 0.008392 0.004807 -0.024376
6.28342 8.11344 9.62901 -0.017252 0.091718 -0.108477
8.63301 9.22321 6.59846 0.007883 -0.050493 -0.029368
8.62951 9.53725 13.90779 -0.217199 0.050045 0.128781
9.56397 8.15141 4.28599 0.085525 -0.022825 -0.034742
9.09184 8.09275 11.38789 -0.794555 0.278251 1.871519
7.04670 8.88143 4.49138 -0.084049 0.045038 -0.051393
6.72667 8.84161 12.16415 0.000187 -0.045757 0.016321
7.52852 6.07982 8.43060 -0.002066 -0.014973 -0.055098
6.42192 5.70648 15.47930 0.128405 0.219903 -0.348784
5.03364 6.65883 7.83177 -0.023572 0.016507 -0.093286
4.01411 5.90590 15.87413 -0.736676 -0.004759 -0.632953
5.34089 3.47059 16.27702 -0.199836 -0.384617 0.015992
5.27152 2.63525 13.68113 -0.002870 0.300390 -0.099963
8.08401 7.59169 16.36691 0.125949 0.243063 0.218821
1.17904 3.56939 15.76463 -0.049405 0.056721 -0.002648
1.61824 6.30906 14.68834 0.111505 -0.014901 0.160694
6.73716 4.71702 17.97244 0.215884 -0.374201 -0.188201
4.65265 5.83624 17.94159 -0.959361 0.146936 -0.690161
0.96997 1.11061 2.51920 0.001755 -0.016702 -0.004447
1.91101 2.92067 1.70578 0.006034 -0.016104 0.010017
0.89969 5.98315 2.57297 0.006400 0.001794 0.001673
2.01151 7.69841 1.66639 -0.002049 -0.010676 0.027553
5.73694 0.83651 2.53741 0.005217 -0.011723 -0.019696
6.67964 2.59178 1.68331 0.003682 -0.011147 0.011059
5.73957 5.70577 2.54378 0.014446 0.012396 0.000703
6.73312 7.44186 1.66745 0.009443 -0.017516 0.020549
5.97916 2.22262 13.13431 -0.067766 -0.003120 0.152739
0.78703 0.14354 14.50054 0.081475 0.064987 0.026266
7.49045 8.35401 16.28351 -0.032790 0.098645 0.043652
1.44594 2.62503 15.80109 -0.051092 0.079352 -0.024804
1.11945 5.98467 15.46388 0.010300 0.036443 -0.070354
7.59042 5.15643 17.96786 0.460803 0.170025 -0.135464
4.90213 5.89148 18.85935 0.666837 -0.233303 0.630585
3.76294 6.30109 16.79409 -0.117327 -0.284356 -0.857773
-----------------------------------------------------------------------------------
total drift: 0.050255 0.048122 0.035301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8530696042 eV
energy without entropy= -845.8646672655 energy(sigma->0) = -845.85693549
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.980 0.498 2.107
4 0.627 0.982 0.503 2.113
5 0.622 0.990 0.524 2.137
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.468 1.995
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.967 0.486 2.077
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.626 0.998 0.528 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.942 0.467 2.027
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.561 2.233
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.943 0.469 2.032
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.598 0.885 0.426 1.910
29 0.622 0.953 0.471 2.046
30 0.619 0.958 0.482 2.059
31 0.591 0.892 0.446 1.928
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 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.238 3.000 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.235 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.236 3.001 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.238 2.968 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
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 2.991 0.006 4.234
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 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.948 0.006 4.195
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.989 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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
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 1.241 2.942 0.006 4.190
77 1.231 3.005 0.005 4.241
78 1.241 2.974 0.007 4.222
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 2.962 0.004 4.194
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 1.234 2.943 0.005 4.182
87 1.229 3.009 0.004 4.242
88 1.238 2.956 0.006 4.200
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.007 0.005 4.244
92 1.239 2.984 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.235 2.974 0.007 4.216
95 1.226 2.998 0.004 4.229
96 1.243 2.983 0.010 4.236
97 1.244 2.959 0.011 4.214
98 1.245 2.956 0.011 4.211
99 1.243 2.960 0.010 4.214
100 1.242 2.960 0.010 4.213
101 1.240 2.974 0.010 4.223
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 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.149 0.006 0.000 0.155
115 0.157 0.006 0.000 0.164
116 0.159 0.006 0.000 0.166
117 0.128 0.005 0.000 0.134
--------------------------------------------------
tot 108.05 239.21 16.03 363.30
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1061.117
User time (sec): 869.070
System time (sec): 192.047
Elapsed time (sec): 1061.480
Maximum memory used (kb): 940616.
Average memory used (kb): N/A
Minor page faults: 290671
Major page faults: 0
Voluntary context switches: 22428