iterations/neb0_image06_iter84_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 2025.07.02 05:02:32
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.088 0.608- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.64 43 1.65 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.614- 39 1.61 51 1.63 99 1.64 94 1.66
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 57 1.61 51 1.62 55 1.63 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 0.809 0.126 0.618- 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 74 1.62 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 0.355 0.536- 72 1.58 74 1.61 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.661 0.654- 92 1.63 97 1.65 82 1.68 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 0.837 0.857 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.390 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.537 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.581 0.514 0.717- 95 1.67 100 1.68 92 1.69 101 1.70 94 2.13
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 0.185 0.551- 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 0.351 0.437 0.595- 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 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.60 7 1.65
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.659- 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 0.687 0.562- 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 0.943 0.592- 14 1.63 3 1.63
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 0.183 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 0.921 0.541 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 0.780 0.204 0.557- 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 0.919 0.431 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 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.61 19 1.62
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.110 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.389 0.153 0.662- 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 0.830 0.720 0.587- 28 1.65 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 0.880 0.980 0.595- 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 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.593 0.662- 24 1.63 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.604 0.674- 117 0.99 10 1.66 31 2.13
95 0.549 0.354 0.696- 30 1.61 31 1.67
96 0.538 0.276 0.584- 110 0.98 30 1.66
97 0.839 0.786 0.700- 112 0.97 24 1.65
98 0.120 0.371 0.673- 113 0.98 29 1.63
99 0.168 0.652 0.629- 114 0.98 10 1.64
100 0.706 0.496 0.766- 115 0.97 31 1.68
101 0.470 0.575 0.767- 116 0.96 31 1.70
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 0.610 0.231 0.562- 96 0.98
111 0.078 0.015 0.619- 45 0.98
112 0.776 0.863 0.698- 97 0.97
113 0.150 0.274 0.674- 98 0.98
114 0.121 0.613 0.662- 99 0.98
115 0.796 0.530 0.757- 100 0.97
116 0.520 0.602 0.800- 101 0.96
117 0.374 0.640 0.711- 94 0.99
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
0.301219360 0.088191000 0.608463720
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343442180 0.345997660 0.536497600
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321844360 0.593176990 0.614443040
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342306900 0.840469340 0.538935850
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808806170 0.125584490 0.618242190
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834805210 0.354626630 0.536148750
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812415460 0.661391690 0.653778680
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836755410 0.856655480 0.545512930
0.963136010 0.389849690 0.651012400
0.536544100 0.227719430 0.652081570
0.581236410 0.513896450 0.717238080
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302489190 0.185221760 0.551155720
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.351315880 0.436926880 0.595268000
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195376010 0.406082440 0.513792650
0.263719420 0.072158670 0.356370560
0.148988000 0.071728900 0.636551160
0.010392970 0.146599630 0.336202620
0.895714130 0.233086370 0.659038840
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376727050 0.687482430 0.561516210
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.373870270 0.942839500 0.592097390
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183362780 0.864870490 0.519654840
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.920785620 0.540880820 0.679334290
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.780458110 0.203682130 0.557081130
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919306140 0.430653340 0.585858180
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702806050 0.437779240 0.514152480
0.755190000 0.099409530 0.359906590
0.663109490 0.110188890 0.653298120
0.504645980 0.187864810 0.338000330
0.388704540 0.153204930 0.661888960
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829962060 0.719608690 0.586895130
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.879647980 0.980066520 0.595141880
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689359160 0.906993670 0.519128680
0.772605710 0.623934630 0.359856240
0.661265490 0.593464020 0.662487170
0.516571310 0.683355240 0.334295690
0.411105420 0.603892890 0.674407460
0.549498610 0.353972870 0.695931080
0.537782210 0.275891430 0.583974340
0.839219240 0.786156310 0.699828410
0.120178360 0.370584020 0.673042720
0.168012230 0.652191210 0.628650980
0.705542700 0.495678400 0.766272590
0.469660760 0.574599950 0.766959710
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
0.610497890 0.230776000 0.561799440
0.077865770 0.014846590 0.619210770
0.775837580 0.863142190 0.697901670
0.149505200 0.274405070 0.674268430
0.120986960 0.612552130 0.661605540
0.796075680 0.529755510 0.756678210
0.520385290 0.601578800 0.800488670
0.373955510 0.640285150 0.710908960
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
0.30121936 0.08819100 0.60846372
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34344218 0.34599766 0.53649760
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32184436 0.59317699 0.61444304
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34230690 0.84046934 0.53893585
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80880617 0.12558449 0.61824219
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83480521 0.35462663 0.53614875
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81241546 0.66139169 0.65377868
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83675541 0.85665548 0.54551293
0.96313601 0.38984969 0.65101240
0.53654410 0.22771943 0.65208157
0.58123641 0.51389645 0.71723808
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30248919 0.18522176 0.55115572
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35131588 0.43692688 0.59526800
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19537601 0.40608244 0.51379265
0.26371942 0.07215867 0.35637056
0.14898800 0.07172890 0.63655116
0.01039297 0.14659963 0.33620262
0.89571413 0.23308637 0.65903884
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37672705 0.68748243 0.56151621
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37387027 0.94283950 0.59209739
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18336278 0.86487049 0.51965484
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92078562 0.54088082 0.67933429
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78045811 0.20368213 0.55708113
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91930614 0.43065334 0.58585818
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70280605 0.43777924 0.51415248
0.75519000 0.09940953 0.35990659
0.66310949 0.11018889 0.65329812
0.50464598 0.18786481 0.33800033
0.38870454 0.15320493 0.66188896
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82996206 0.71960869 0.58689513
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87964798 0.98006652 0.59514188
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68935916 0.90699367 0.51912868
0.77260571 0.62393463 0.35985624
0.66126549 0.59346402 0.66248717
0.51657131 0.68335524 0.33429569
0.41110542 0.60389289 0.67440746
0.54949861 0.35397287 0.69593108
0.53778221 0.27589143 0.58397434
0.83921924 0.78615631 0.69982841
0.12017836 0.37058402 0.67304272
0.16801223 0.65219121 0.62865098
0.70554270 0.49567840 0.76627259
0.46966076 0.57459995 0.76695971
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
0.61049789 0.23077600 0.56179944
0.07786577 0.01484659 0.61921077
0.77583758 0.86314219 0.69790167
0.14950520 0.27440507 0.67426843
0.12098696 0.61255213 0.66160554
0.79607568 0.52975551 0.75667821
0.52038529 0.60157880 0.80048867
0.37395551 0.64028515 0.71090896
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.93517783 0.85936133 14.25489332
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34661050 3.37151192 12.56889409
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13615443 5.78010641 14.39497492
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33554797 8.18980220 12.62601663
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88126614 1.22373546 14.48398019
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13460910 3.45559536 12.56072135
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91643622 6.44481227 15.31651771
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15361248 8.34752513 12.78010236
9.38510548 3.79882013 15.25171018
5.22825740 2.21897100 15.27675836
5.66375357 5.00757146 16.80322422
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94755146 1.80486010 12.91229984
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.42333436 4.25755534 13.94574822
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90380636 3.95699724 12.03696979
2.56976642 0.70313717 8.34893544
1.45178675 0.69894935 14.91291688
0.10127243 1.42851371 7.87644740
8.72812511 2.27126818 15.43975105
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67094893 6.69904879 13.15502208
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64311155 9.18732980 13.87146818
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78674560 8.42757481 12.17430730
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.97242973 5.27051579 15.91522636
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.60503357 1.98474385 13.05111845
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95801321 4.19642395 13.72529797
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84836705 4.26586100 12.04539977
7.35881302 0.96867827 8.43177642
6.46155107 1.07371580 15.30525930
4.91743192 1.83061483 7.91856357
3.78766142 1.49287786 15.50652275
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08741590 7.01209735 13.74959130
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.57157140 9.55008179 13.94279352
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71733625 8.83803656 12.16198059
7.52851727 6.07981869 8.43059684
6.44358254 5.78290332 15.52053742
5.03363615 6.65883213 7.83177245
4.00594277 5.88452557 15.79980216
5.35449030 3.44922492 16.30405064
5.24032194 2.68837438 13.68116397
8.17762082 7.66055865 16.39535604
1.17105640 3.61108928 15.76782947
1.63716493 6.35515985 14.72783399
6.87503384 4.83004895 17.95198903
4.57652474 5.59908578 17.96808666
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
5.94888680 2.24875519 13.16165750
0.75874898 0.14466992 14.50667177
7.56000965 8.41073370 16.35021700
1.45682651 2.67389081 15.79654501
1.17893565 5.96890397 15.49988288
7.75721617 5.16210721 17.72721497
5.07080079 5.86197633 18.75359240
3.64394216 6.23914339 16.65494762
--------------------------------------------------------------------------------------------------------
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 426126. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12060. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238240E+04 (-0.2386143E+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 = 45991.36418108
-Hartree energ DENC = -76101.62542917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12844448
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00097653
eigenvalues EBANDS = -1924.68776814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.24032117 eV
energy without entropy = 4238.23934465 energy(sigma->0) = 4238.23999567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4665104E+04 (-0.4567092E+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 = 45991.36418108
-Hartree energ DENC = -76101.62542917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12844448
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02472409
eigenvalues EBANDS = -6589.81575853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.86392165 eV
energy without entropy = -426.88864574 energy(sigma->0) = -426.87216301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5154202E+03 (-0.5131927E+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 = 45991.36418108
-Hartree energ DENC = -76101.62542917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12844448
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15284397
eigenvalues EBANDS = -7105.36403823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.28408147 eV
energy without entropy = -942.43692544 energy(sigma->0) = -942.33502946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232862E+02 (-0.1228220E+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 = 45991.36418108
-Hartree energ DENC = -76101.62542917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12844448
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15693111
eigenvalues EBANDS = -7117.69674946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.61270556 eV
energy without entropy = -954.76963667 energy(sigma->0) = -954.66501593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4059017E+00 (-0.4053736E+00)
number of electron 560.0000229 magnetization
augmentation part 51.8839409 magnetization
Broyden mixing:
rms(total) = 0.81070E+01 rms(broyden)= 0.81014E+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 = 45991.36418108
-Hartree energ DENC = -76101.62542917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12844448
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15556746
eigenvalues EBANDS = -7118.10128746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.01860721 eV
energy without entropy = -955.17417467 energy(sigma->0) = -955.07046303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1076813E+03 (-0.4701296E+02)
number of electron 560.0000188 magnetization
augmentation part 42.2497699 magnetization
Broyden mixing:
rms(total) = 0.37515E+01 rms(broyden)= 0.37491E+01
rms(prec ) = 0.37854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
1.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77423.57697992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85752923
PAW double counting = 45796.96803461 -45400.28884194
entropy T*S EENTRO = 0.08968025
eigenvalues EBANDS = -5748.46809740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.33732310 eV
energy without entropy = -847.42700335 energy(sigma->0) = -847.36721652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.6719011E+00 (-0.1489129E+01)
number of electron 560.0000187 magnetization
augmentation part 41.5667761 magnetization
Broyden mixing:
rms(total) = 0.14812E+01 rms(broyden)= 0.14809E+01
rms(prec ) = 0.15103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
1.2223 1.3512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77636.80077047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93609111
PAW double counting = 65204.15489668 -64807.14110082
entropy T*S EENTRO = 0.10844504
eigenvalues EBANDS = -5546.00433559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66542198 eV
energy without entropy = -846.77386702 energy(sigma->0) = -846.70157033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.2632837E+00 (-0.9504735E-01)
number of electron 560.0000186 magnetization
augmentation part 41.7488913 magnetization
Broyden mixing:
rms(total) = 0.59635E+00 rms(broyden)= 0.59614E+00
rms(prec ) = 0.61652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
1.0694 1.0694 2.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77748.46679809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02643463
PAW double counting = 75706.84596249 -75309.83372046
entropy T*S EENTRO = 0.07707354
eigenvalues EBANDS = -5438.13244249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40213830 eV
energy without entropy = -846.47921184 energy(sigma->0) = -846.42782948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.1114766E+00 (-0.7202609E-01)
number of electron 560.0000185 magnetization
augmentation part 41.7400410 magnetization
Broyden mixing:
rms(total) = 0.16212E+00 rms(broyden)= 0.16174E+00
rms(prec ) = 0.17898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.5185 1.1326 1.1326 0.7245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77857.24182297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.70059900
PAW double counting = 82104.13070005 -81707.55273423
entropy T*S EENTRO = 0.08359191
eigenvalues EBANDS = -5333.49234752
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29066170 eV
energy without entropy = -846.37425360 energy(sigma->0) = -846.31852566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.7857812E-02 (-0.3327452E-01)
number of electron 560.0000186 magnetization
augmentation part 41.6934994 magnetization
Broyden mixing:
rms(total) = 0.13925E+00 rms(broyden)= 0.13850E+00
rms(prec ) = 0.15993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2171
2.5186 1.1718 1.1718 0.8053 0.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77892.85733382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16595160
PAW double counting = 83050.44851110 -82653.99380816
entropy T*S EENTRO = 0.09671964
eigenvalues EBANDS = -5299.22419631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28280388 eV
energy without entropy = -846.37952353 energy(sigma->0) = -846.31504376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.1363626E-01 (-0.1848703E-01)
number of electron 560.0000188 magnetization
augmentation part 41.6788828 magnetization
Broyden mixing:
rms(total) = 0.16943E+00 rms(broyden)= 0.16820E+00
rms(prec ) = 0.18977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
2.5616 1.1650 1.1650 0.7190 0.7190 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77902.19942219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33843063
PAW double counting = 82839.49852847 -82443.02955686
entropy T*S EENTRO = 0.09774215
eigenvalues EBANDS = -5290.05624189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26916762 eV
energy without entropy = -846.36690977 energy(sigma->0) = -846.30174834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.6448136E-02 (-0.4158348E-02)
number of electron 560.0000184 magnetization
augmentation part 41.6784718 magnetization
Broyden mixing:
rms(total) = 0.10364E+00 rms(broyden)= 0.10224E+00
rms(prec ) = 0.11532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.5735 1.8060 0.9293 0.9293 0.7937 0.5206 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77910.95415170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41306648
PAW double counting = 82843.74645944 -82447.25592812
entropy T*S EENTRO = 0.10309762
eigenvalues EBANDS = -5281.40951155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27561576 eV
energy without entropy = -846.37871338 energy(sigma->0) = -846.30998163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1613456E-01 (-0.1564592E-02)
number of electron 560.0000185 magnetization
augmentation part 41.6703394 magnetization
Broyden mixing:
rms(total) = 0.95339E-01 rms(broyden)= 0.95162E-01
rms(prec ) = 0.11117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
2.5804 1.9416 0.9959 0.9959 0.6828 0.6828 0.5362 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77927.14750498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61165079
PAW double counting = 82348.59997386 -81952.04825187
entropy T*S EENTRO = 0.11462163
eigenvalues EBANDS = -5265.47132269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25948120 eV
energy without entropy = -846.37410283 energy(sigma->0) = -846.29768841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) : 0.4751045E-02 (-0.1310020E-01)
number of electron 560.0000187 magnetization
augmentation part 41.6697635 magnetization
Broyden mixing:
rms(total) = 0.11016E+00 rms(broyden)= 0.10870E+00
rms(prec ) = 0.12729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
2.6017 2.3105 1.0752 1.0752 0.9373 0.5993 0.5993 0.3396 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77932.71133841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65410374
PAW double counting = 82254.02779202 -81857.45780513
entropy T*S EENTRO = 0.10641829
eigenvalues EBANDS = -5259.95525274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25473015 eV
energy without entropy = -846.36114845 energy(sigma->0) = -846.29020292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.8059247E-02 (-0.7770275E-03)
number of electron 560.0000185 magnetization
augmentation part 41.6742679 magnetization
Broyden mixing:
rms(total) = 0.25957E-01 rms(broyden)= 0.24342E-01
rms(prec ) = 0.32310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
2.6564 2.5948 1.1236 1.1236 0.8254 0.6901 0.6901 0.4475 0.4475 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77944.11357421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66627818
PAW double counting = 82087.00165999 -81690.38491516
entropy T*S EENTRO = 0.11527265
eigenvalues EBANDS = -5248.61274443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24667091 eV
energy without entropy = -846.36194355 energy(sigma->0) = -846.28509512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.7327087E-02 (-0.3592900E-02)
number of electron 560.0000187 magnetization
augmentation part 41.6782420 magnetization
Broyden mixing:
rms(total) = 0.98768E-01 rms(broyden)= 0.98248E-01
rms(prec ) = 0.11450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
2.7093 2.6418 1.2960 1.0439 1.0439 1.0267 0.6477 0.6477 0.4154 0.3485
0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77952.53225025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69777754
PAW double counting = 82002.80144678 -81606.16330753
entropy T*S EENTRO = 0.11411571
eigenvalues EBANDS = -5240.25313232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25399799 eV
energy without entropy = -846.36811371 energy(sigma->0) = -846.29203657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.6068273E-02 (-0.2700063E-03)
number of electron 560.0000185 magnetization
augmentation part 41.6767988 magnetization
Broyden mixing:
rms(total) = 0.19020E-01 rms(broyden)= 0.16538E-01
rms(prec ) = 0.21118E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
2.8558 2.5995 1.2733 1.0725 1.0725 1.0858 0.6309 0.6309 0.6573 0.3777
0.3461 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77961.68251845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73623893
PAW double counting = 82006.91461843 -81610.27323099
entropy T*S EENTRO = 0.12022673
eigenvalues EBANDS = -5231.14461643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24792972 eV
energy without entropy = -846.36815645 energy(sigma->0) = -846.28800530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4497203E-02 (-0.2435254E-03)
number of electron 560.0000185 magnetization
augmentation part 41.6751083 magnetization
Broyden mixing:
rms(total) = 0.18642E-01 rms(broyden)= 0.18528E-01
rms(prec ) = 0.22377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
2.9450 2.5780 1.4917 1.0771 1.0771 1.1041 0.7542 0.7542 0.6222 0.6222
0.3902 0.3489 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77966.52925237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76219046
PAW double counting = 82016.62361400 -81619.98218032
entropy T*S EENTRO = 0.12064317
eigenvalues EBANDS = -5226.32879393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25242692 eV
energy without entropy = -846.37307010 energy(sigma->0) = -846.29264131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2116576E-02 (-0.8822174E-04)
number of electron 560.0000185 magnetization
augmentation part 41.6754351 magnetization
Broyden mixing:
rms(total) = 0.16413E-01 rms(broyden)= 0.16396E-01
rms(prec ) = 0.19583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
3.3320 2.5007 2.5007 1.1603 1.1603 1.0686 1.0686 0.6420 0.6420 0.6300
0.6300 0.3855 0.3479 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77971.73947986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77587244
PAW double counting = 82040.70043395 -81644.05697131
entropy T*S EENTRO = 0.12135033
eigenvalues EBANDS = -5221.13710113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25454350 eV
energy without entropy = -846.37589383 energy(sigma->0) = -846.29499361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2964020E-02 (-0.6788221E-04)
number of electron 560.0000185 magnetization
augmentation part 41.6755917 magnetization
Broyden mixing:
rms(total) = 0.58577E-02 rms(broyden)= 0.57342E-02
rms(prec ) = 0.74057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
4.2041 2.6207 2.4185 1.0144 1.0144 1.0839 1.0839 0.6409 0.6409 0.8264
0.8264 0.7033 0.3834 0.3476 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77977.81183219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79139788
PAW double counting = 82068.00852473 -81671.36420541
entropy T*S EENTRO = 0.12156576
eigenvalues EBANDS = -5215.08431035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25750752 eV
energy without entropy = -846.37907328 energy(sigma->0) = -846.29802944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1742853E-02 (-0.4605632E-04)
number of electron 560.0000185 magnetization
augmentation part 41.6745290 magnetization
Broyden mixing:
rms(total) = 0.80947E-02 rms(broyden)= 0.80845E-02
rms(prec ) = 0.95519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
4.8062 2.6543 2.3860 1.3911 1.1236 1.1236 1.0699 1.0699 0.6398 0.6398
0.6757 0.6757 0.3476 0.3476 0.4967 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77981.34259212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80392702
PAW double counting = 82062.35906218 -81665.71561160
entropy T*S EENTRO = 0.12280987
eigenvalues EBANDS = -5211.56819779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25925037 eV
energy without entropy = -846.38206025 energy(sigma->0) = -846.30018700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1017929E-02 (-0.1640984E-04)
number of electron 560.0000185 magnetization
augmentation part 41.6747259 magnetization
Broyden mixing:
rms(total) = 0.39053E-02 rms(broyden)= 0.38811E-02
rms(prec ) = 0.46433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
5.2495 2.6381 2.3846 1.8199 1.1201 1.1201 0.9627 0.9627 0.8138 0.6496
0.6496 0.7007 0.7007 0.3476 0.3476 0.3835 0.5176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77983.11242380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80605625
PAW double counting = 82061.74519787 -81665.10195758
entropy T*S EENTRO = 0.12274234
eigenvalues EBANDS = -5209.80123545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26026830 eV
energy without entropy = -846.38301064 energy(sigma->0) = -846.30118242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.8289872E-03 (-0.8160201E-05)
number of electron 560.0000185 magnetization
augmentation part 41.6751618 magnetization
Broyden mixing:
rms(total) = 0.32600E-02 rms(broyden)= 0.31939E-02
rms(prec ) = 0.37754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
5.9994 2.7032 2.3543 2.0153 1.2786 1.0219 1.0219 1.0854 1.0854 0.9927
0.6443 0.6443 0.6474 0.6474 0.3476 0.3476 0.3835 0.4952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77984.23809756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80353140
PAW double counting = 82064.84337328 -81668.20006642
entropy T*S EENTRO = 0.12243884
eigenvalues EBANDS = -5208.67362889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26109729 eV
energy without entropy = -846.38353613 energy(sigma->0) = -846.30191024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) :-0.4307424E-03 (-0.5995134E-05)
number of electron 560.0000185 magnetization
augmentation part 41.6751131 magnetization
Broyden mixing:
rms(total) = 0.27377E-02 rms(broyden)= 0.27337E-02
rms(prec ) = 0.32034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
6.5395 2.7656 2.3922 2.3922 1.3665 1.3665 1.1119 1.1119 0.9699 0.9699
0.8340 0.6445 0.6445 0.6504 0.6504 0.3476 0.3476 0.3835 0.4965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77984.97570384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80467538
PAW double counting = 82067.33522935 -81670.69267136
entropy T*S EENTRO = 0.12243486
eigenvalues EBANDS = -5207.93684449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26152803 eV
energy without entropy = -846.38396290 energy(sigma->0) = -846.30233965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2549655E-03 (-0.1454323E-05)
number of electron 560.0000185 magnetization
augmentation part 41.6749274 magnetization
Broyden mixing:
rms(total) = 0.13299E-02 rms(broyden)= 0.13232E-02
rms(prec ) = 0.15416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
7.2566 3.2598 2.6279 2.0595 2.0595 0.9851 0.9851 1.1675 1.0815 1.0815
1.0173 0.6436 0.6436 0.7867 0.6486 0.6486 0.3476 0.3476 0.3835 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77985.27221648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80590064
PAW double counting = 82068.50740284 -81671.86554312
entropy T*S EENTRO = 0.12248362
eigenvalues EBANDS = -5207.64116257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26178300 eV
energy without entropy = -846.38426662 energy(sigma->0) = -846.30261087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1179338E-03 (-0.1329031E-05)
number of electron 560.0000185 magnetization
augmentation part 41.6749107 magnetization
Broyden mixing:
rms(total) = 0.14523E-02 rms(broyden)= 0.14274E-02
rms(prec ) = 0.16495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
7.3137 3.4318 2.5729 2.1057 2.1057 1.1287 1.1287 1.0169 1.0169 1.0161
1.0161 0.8613 0.8613 0.6444 0.6444 0.6513 0.6513 0.3476 0.3476 0.3835
0.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77985.43367257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80539670
PAW double counting = 82069.56797323 -81672.92611372
entropy T*S EENTRO = 0.12261765
eigenvalues EBANDS = -5207.47945429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26190093 eV
energy without entropy = -846.38451858 energy(sigma->0) = -846.30277348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2444979E-04 (-0.4210911E-06)
number of electron 560.0000185 magnetization
augmentation part 41.6749328 magnetization
Broyden mixing:
rms(total) = 0.13706E-02 rms(broyden)= 0.13697E-02
rms(prec ) = 0.15786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
7.4364 3.3563 2.6006 2.3148 2.3148 1.2632 1.2632 0.9563 0.9563 1.1050
1.1050 0.9909 0.9909 0.6440 0.6440 0.7801 0.6523 0.6523 0.3476 0.3476
0.3835 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77985.41841911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80472430
PAW double counting = 82069.10989088 -81672.46790469
entropy T*S EENTRO = 0.12260613
eigenvalues EBANDS = -5207.49417496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26192538 eV
energy without entropy = -846.38453151 energy(sigma->0) = -846.30279409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1832588E-04 (-0.3189555E-06)
number of electron 560.0000185 magnetization
augmentation part 41.6749834 magnetization
Broyden mixing:
rms(total) = 0.34909E-03 rms(broyden)= 0.33006E-03
rms(prec ) = 0.38453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
7.8663 3.8994 2.5356 2.5356 2.2216 1.2085 1.2085 1.2470 0.9748 0.9748
1.1292 1.1292 1.0920 0.8700 0.8700 0.6440 0.6440 0.6506 0.6506 0.3476
0.3476 0.3835 0.4978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77985.42114899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80466302
PAW double counting = 82068.02298630 -81671.38066859
entropy T*S EENTRO = 0.12253624
eigenvalues EBANDS = -5207.49166375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26194371 eV
energy without entropy = -846.38447995 energy(sigma->0) = -846.30278912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1287678E-04 (-0.2281560E-06)
number of electron 560.0000185 magnetization
augmentation part 41.6749867 magnetization
Broyden mixing:
rms(total) = 0.74763E-03 rms(broyden)= 0.73912E-03
rms(prec ) = 0.85625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
7.8834 3.9023 2.7640 2.4488 2.4488 1.6082 1.3309 1.3309 0.9835 0.9835
1.0556 1.0556 0.9933 0.9933 0.9411 0.8353 0.6440 0.6440 0.6512 0.6512
0.3476 0.3476 0.3835 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77985.44946048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80495483
PAW double counting = 82067.22713061 -81670.58470573
entropy T*S EENTRO = 0.12248574
eigenvalues EBANDS = -5207.46371363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26195659 eV
energy without entropy = -846.38444233 energy(sigma->0) = -846.30278517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2075576E-05 (-0.1243651E-06)
number of electron 560.0000185 magnetization
augmentation part 41.6749867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45991.36418108
-Hartree energ DENC = -77985.46653421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80532319
PAW double counting = 82067.20662269 -81670.56419631
entropy T*S EENTRO = 0.12251652
eigenvalues EBANDS = -5207.44704262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26195866 eV
energy without entropy = -846.38447518 energy(sigma->0) = -846.30279750
--------------------------------------------------------------------------------------------------------
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 -90.0893 2 -90.1078 3 -90.1952 4 -89.8880 5 -89.9193
6 -90.0866 7 -90.3185 8 -90.0175 9 -90.0506 10 -90.1030
11 -89.8882 12 -90.2597 13 -90.0850 14 -90.1931 15 -90.2390
16 -90.0620 17 -91.0815 18 -89.8910 19 -90.2045 20 -90.0486
21 -90.3179 22 -90.0153 23 -89.9723 24 -90.5644 25 -89.8924
26 -90.3758 27 -90.0602 28 -91.1451 29 -90.7434 30 -90.5566
31 -90.4196 32 -75.4410 33 -76.1171 34 -75.9757 35 -76.0161
36 -76.4304 37 -75.9059 38 -75.9650 39 -75.8085 40 -75.9632
41 -76.1477 42 -75.9822 43 -75.6189 44 -75.9703 45 -76.2469
46 -75.9346 47 -76.6199 48 -75.4220 49 -75.8863 50 -75.9271
51 -76.1273 52 -76.4165 53 -76.0489 54 -75.9889 55 -76.1852
56 -75.9692 57 -76.1714 58 -75.9787 59 -76.2458 60 -75.9149
61 -75.8699 62 -76.5089 63 -75.4290 64 -76.3044 65 -75.9310
66 -76.7791 67 -76.4603 68 -76.2219 69 -75.9178 70 -76.4781
71 -75.9781 72 -76.2136 73 -75.9721 74 -76.3779 75 -76.0241
76 -76.5924 77 -76.0731 78 -76.2514 79 -75.4243 80 -75.8867
81 -75.9045 82 -76.4117 83 -76.4644 84 -76.0120 85 -75.9575
86 -76.7768 87 -75.9881 88 -76.3612 89 -75.9841 90 -76.3187
91 -75.9339 92 -75.8793 93 -75.9576 94 -76.6811 95 -76.2425
96 -76.3879 97 -76.1777 98 -76.3447 99 -76.0153 100 -75.5805
101 -76.0528 102 -38.9184 103 -40.6564 104 -38.9307 105 -40.6367
106 -38.8999 107 -40.6795 108 -38.9153 109 -40.6859 110 -40.3289
111 -40.2513 112 -40.4807 113 -40.2018 114 -40.1129 115 -39.8558
116 -40.2611 117 -40.2303
E-fermi : -2.2749 XC(G=0): -6.1286 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2652 2.00000
2 -21.7709 2.00000
3 -21.6817 2.00000
4 -21.6567 2.00000
5 -21.5230 2.00000
6 -21.4880 2.00000
7 -21.3904 2.00000
8 -21.3493 2.00000
9 -21.3151 2.00000
10 -21.2856 2.00000
11 -21.2702 2.00000
12 -21.2504 2.00000
13 -21.2346 2.00000
14 -21.1667 2.00000
15 -21.0705 2.00000
16 -20.9863 2.00000
17 -20.9769 2.00000
18 -20.9425 2.00000
19 -20.9251 2.00000
20 -20.8156 2.00000
21 -20.7562 2.00000
22 -20.7440 2.00000
23 -20.7299 2.00000
24 -20.7149 2.00000
25 -20.6533 2.00000
26 -20.5737 2.00000
27 -20.5260 2.00000
28 -20.4538 2.00000
29 -20.3971 2.00000
30 -20.3599 2.00000
31 -20.3181 2.00000
32 -20.2763 2.00000
33 -20.2584 2.00000
34 -20.2377 2.00000
35 -20.2199 2.00000
36 -20.1650 2.00000
37 -20.1504 2.00000
38 -20.1206 2.00000
39 -20.0857 2.00000
40 -20.0645 2.00000
41 -20.0332 2.00000
42 -20.0262 2.00000
43 -19.9938 2.00000
44 -19.9626 2.00000
45 -19.9118 2.00000
46 -19.8982 2.00000
47 -19.8353 2.00000
48 -19.8331 2.00000
49 -19.7855 2.00000
50 -19.7519 2.00000
51 -19.7414 2.00000
52 -19.7186 2.00000
53 -19.6984 2.00000
54 -19.6839 2.00000
55 -19.6664 2.00000
56 -19.6633 2.00000
57 -19.6484 2.00000
58 -19.6421 2.00000
59 -19.6222 2.00000
60 -19.6101 2.00000
61 -19.6028 2.00000
62 -19.5943 2.00000
63 -19.5904 2.00000
64 -19.5694 2.00000
65 -19.5590 2.00000
66 -19.5362 2.00000
67 -19.5242 2.00000
68 -19.5108 2.00000
69 -19.4988 2.00000
70 -19.3972 2.00000
71 -11.5494 2.00000
72 -11.1404 2.00000
73 -11.0601 2.00000
74 -10.8733 2.00000
75 -10.7817 2.00000
76 -10.7455 2.00000
77 -10.7285 2.00000
78 -10.6822 2.00000
79 -10.6495 2.00000
80 -10.6032 2.00000
81 -10.3880 2.00000
82 -10.0720 2.00000
83 -9.9341 2.00000
84 -9.9172 2.00000
85 -9.8373 2.00000
86 -9.8171 2.00000
87 -9.7872 2.00000
88 -9.7384 2.00000
89 -9.6776 2.00000
90 -9.6464 2.00000
91 -9.5358 2.00000
92 -9.3675 2.00000
93 -9.1586 2.00000
94 -8.9385 2.00000
95 -8.9213 2.00000
96 -8.8662 2.00000
97 -8.7867 2.00000
98 -8.7619 2.00000
99 -8.6970 2.00000
100 -8.6591 2.00000
101 -8.5639 2.00000
102 -8.5224 2.00000
103 -8.4877 2.00000
104 -8.3769 2.00000
105 -8.3206 2.00000
106 -8.2846 2.00000
107 -8.2284 2.00000
108 -8.1626 2.00000
109 -8.0446 2.00000
110 -8.0012 2.00000
111 -7.9806 2.00000
112 -7.9559 2.00000
113 -7.9414 2.00000
114 -7.9061 2.00000
115 -7.8484 2.00000
116 -7.8342 2.00000
117 -7.8049 2.00000
118 -7.7839 2.00000
119 -7.7714 2.00000
120 -7.7297 2.00000
121 -7.7255 2.00000
122 -7.6831 2.00000
123 -7.6701 2.00000
124 -7.6360 2.00000
125 -7.6028 2.00000
126 -7.5557 2.00000
127 -7.5307 2.00000
128 -7.5167 2.00000
129 -7.4900 2.00000
130 -7.4482 2.00000
131 -7.4209 2.00000
132 -7.3892 2.00000
133 -7.3393 2.00000
134 -7.3211 2.00000
135 -7.3070 2.00000
136 -7.2818 2.00000
137 -7.2206 2.00000
138 -7.1603 2.00000
139 -7.1021 2.00000
140 -7.0014 2.00000
141 -6.8115 2.00000
142 -6.4361 2.00000
143 -6.1610 2.00000
144 -6.0119 2.00000
145 -5.8349 2.00000
146 -5.7021 2.00000
147 -5.6550 2.00000
148 -5.6242 2.00000
149 -5.5781 2.00000
150 -5.5105 2.00000
151 -5.4918 2.00000
152 -5.4328 2.00000
153 -5.4140 2.00000
154 -5.3894 2.00000
155 -5.3455 2.00000
156 -5.3325 2.00000
157 -5.3126 2.00000
158 -5.2940 2.00000
159 -5.2821 2.00000
160 -5.2635 2.00000
161 -5.2298 2.00000
162 -5.2237 2.00000
163 -5.1659 2.00000
164 -5.1547 2.00000
165 -5.1090 2.00000
166 -5.0990 2.00000
167 -5.0799 2.00000
168 -5.0436 2.00000
169 -5.0122 2.00000
170 -4.9460 2.00000
171 -4.9337 2.00000
172 -4.9163 2.00000
173 -4.8876 2.00000
174 -4.8684 2.00000
175 -4.8249 2.00000
176 -4.8176 2.00000
177 -4.8050 2.00000
178 -4.7568 2.00000
179 -4.7233 2.00000
180 -4.7051 2.00000
181 -4.6915 2.00000
182 -4.6623 2.00000
183 -4.6501 2.00000
184 -4.6236 2.00000
185 -4.5880 2.00000
186 -4.5625 2.00000
187 -4.5467 2.00000
188 -4.5361 2.00000
189 -4.5293 2.00000
190 -4.5087 2.00000
191 -4.4934 2.00000
192 -4.4670 2.00000
193 -4.4417 2.00000
194 -4.4172 2.00000
195 -4.3969 2.00000
196 -4.3845 2.00000
197 -4.3679 2.00000
198 -4.3635 2.00000
199 -4.3038 2.00000
200 -4.2934 2.00000
201 -4.2774 2.00000
202 -4.2523 2.00000
203 -4.2136 2.00000
204 -4.1990 2.00000
205 -4.1619 2.00000
206 -4.1458 2.00000
207 -4.1176 2.00000
208 -4.1094 2.00000
209 -4.0947 2.00000
210 -4.0850 2.00000
211 -4.0672 2.00000
212 -4.0592 2.00000
213 -4.0129 2.00000
214 -4.0009 2.00000
215 -3.9634 2.00000
216 -3.8981 2.00000
217 -3.8718 2.00000
218 -3.8600 2.00000
219 -3.8162 2.00000
220 -3.7962 2.00000
221 -3.7888 2.00000
222 -3.7669 2.00000
223 -3.7556 2.00000
224 -3.7303 2.00000
225 -3.7136 2.00000
226 -3.6858 2.00000
227 -3.6453 2.00000
228 -3.6296 2.00000
229 -3.6151 2.00000
230 -3.6026 2.00000
231 -3.5830 2.00000
232 -3.5690 2.00000
233 -3.5447 2.00000
234 -3.5259 2.00000
235 -3.5038 2.00000
236 -3.4797 2.00000
237 -3.4235 2.00000
238 -3.4018 2.00000
239 -3.3969 2.00000
240 -3.3891 2.00000
241 -3.3537 2.00000
242 -3.3349 2.00000
243 -3.3077 2.00000
244 -3.2937 2.00000
245 -3.2647 2.00000
246 -3.2546 2.00000
247 -3.2492 2.00000
248 -3.2184 2.00000
249 -3.1634 2.00000
250 -3.1545 2.00000
251 -3.1453 2.00000
252 -3.1271 2.00000
253 -3.1071 2.00000
254 -3.0833 2.00000
255 -3.0531 2.00000
256 -3.0269 2.00000
257 -2.9802 2.00001
258 -2.9700 2.00001
259 -2.9497 2.00002
260 -2.9419 2.00003
261 -2.9339 2.00003
262 -2.9214 2.00005
263 -2.8892 2.00012
264 -2.8760 2.00018
265 -2.8482 2.00039
266 -2.8417 2.00046
267 -2.8319 2.00059
268 -2.7690 2.00264
269 -2.7252 2.00654
270 -2.6859 2.01334
271 -2.6568 2.02118
272 -2.6527 2.02251
273 -2.5872 2.04972
274 -2.5263 2.07061
275 -2.5123 2.07045
276 -2.4800 2.05511
277 -2.4287 1.96334
278 -2.4235 1.94787
279 -2.3937 1.83453
280 -2.3651 1.68399
281 2.5779 -0.00000
282 3.1525 0.00000
283 3.6837 0.00000
284 4.0019 0.00000
285 4.4147 0.00000
286 4.4484 0.00000
287 4.4533 0.00000
288 4.5350 0.00000
289 4.6024 0.00000
290 4.8175 0.00000
291 4.8998 0.00000
292 5.0595 0.00000
293 5.1540 0.00000
294 5.3040 0.00000
295 5.3159 0.00000
296 5.3973 0.00000
297 5.4025 0.00000
298 5.4624 0.00000
299 5.4922 0.00000
300 5.5462 0.00000
301 5.6299 0.00000
302 5.7116 0.00000
303 5.7323 0.00000
304 5.8316 0.00000
305 5.8734 0.00000
306 5.9585 0.00000
307 5.9666 0.00000
308 6.0360 0.00000
309 6.1186 0.00000
310 6.1580 0.00000
311 6.2374 0.00000
312 6.2974 0.00000
313 6.3353 0.00000
314 6.3635 0.00000
315 6.4004 0.00000
316 6.4453 0.00000
317 6.4527 0.00000
318 6.4734 0.00000
319 6.5231 0.00000
320 6.5564 0.00000
321 6.5715 0.00000
322 6.6214 0.00000
323 6.6308 0.00000
324 6.6866 0.00000
325 6.7024 0.00000
326 6.7310 0.00000
327 6.7526 0.00000
328 6.8050 0.00000
329 6.8174 0.00000
330 6.8453 0.00000
331 6.8838 0.00000
332 6.9174 0.00000
333 6.9342 0.00000
334 6.9831 0.00000
335 7.0260 0.00000
336 7.0289 0.00000
337 7.0782 0.00000
338 7.0963 0.00000
339 7.1282 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2445 2.00000
2 -21.8363 2.00000
3 -21.6391 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57514.28528 57272.14273-68795.25220 17.71465 321.00861 -156.73094
Hartree 67557.64396 67078.47712-56650.48142 43.44667 316.10889 -39.08063
E(xc) -2610.61619 -2609.26375 -2610.41187 0.76992 -0.17315 -0.39057
Local ************************117552.88627 -37.33763 -639.95108 148.64311
n-local -803.95345 -796.68851 -781.28623 -9.20470 -0.76673 -4.68123
augment 336.40711 331.90566 329.22520 -0.33859 0.28594 3.46435
Kinetic 10546.43875 10472.43359 10428.86766 -7.18307 3.58274 51.70843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7454069 -27.7221762 -42.8553989 7.8672313 0.0952169 2.9325026
in kB -12.7809809 -19.9666655 -30.8662426 5.6663076 0.0685792 2.1121104
external PRESSURE = -21.2046297 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.741E+02 0.126E+03 -.991E+03 -.867E+02 -.128E+03 0.102E+04 0.127E+02 0.256E+01 -.284E+02 0.120E-02 0.117E-02 0.263E-02
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0.116E+01 -.921E+02 0.655E+03 -.333E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.413E+01 -.404E-03 0.395E-03 0.513E-03
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0.462E+02 -.114E+03 -.640E+03 -.635E+02 0.114E+03 0.622E+03 0.172E+02 -.985E-01 0.185E+02 0.427E-03 -.207E-02 0.602E-02
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0.920E+02 -.159E+03 -.707E+03 -.104E+03 0.186E+03 0.683E+03 0.126E+02 -.269E+02 0.239E+02 -.813E-04 -.413E-03 0.260E-02
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0.174E+03 -.879E+02 -.875E+03 -.210E+03 0.853E+02 0.865E+03 0.356E+02 0.247E+01 0.945E+01 0.434E-02 -.249E-02 0.232E-03
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-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.399E-04 0.294E-04 -.341E-03
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-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.827E-04 0.250E-03 -.116E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.591E-04 0.344E-04 -.374E-03
-.326E+02 0.420E+02 -.301E+02 0.383E+02 -.454E+02 0.257E+02 -.559E+01 0.342E+01 0.434E+01 0.139E-03 0.281E-04 0.361E-03
0.467E+02 0.539E+02 -.962E+02 -.527E+02 -.586E+02 0.930E+02 0.593E+01 0.464E+01 0.321E+01 -.133E-03 -.564E-05 0.302E-03
0.488E+02 -.764E+02 -.149E+03 -.538E+02 0.829E+02 0.149E+03 0.512E+01 -.647E+01 0.156E+00 -.430E-04 -.294E-03 0.307E-03
-.254E+02 0.757E+02 -.160E+03 0.279E+02 -.834E+02 0.160E+03 -.255E+01 0.771E+01 -.353E+00 -.546E-04 0.168E-03 0.441E-03
0.287E+02 0.994E+00 -.198E+03 -.327E+02 -.398E+01 0.204E+03 0.401E+01 0.307E+01 -.639E+01 -.578E-04 -.921E-04 0.401E-03
-.882E+02 -.257E+02 -.140E+03 0.961E+02 0.285E+02 0.138E+03 -.771E+01 -.282E+01 0.171E+01 -.244E-02 -.979E-03 0.655E-03
-.235E+02 -.408E+02 -.190E+03 0.280E+02 0.430E+02 0.198E+03 -.428E+01 -.237E+01 -.705E+01 0.670E-03 -.674E-03 -.802E-03
0.552E+02 -.605E+02 -.198E+03 -.578E+02 0.631E+02 0.204E+03 0.259E+01 -.267E+01 -.673E+01 0.424E-03 -.364E-03 0.477E-03
-----------------------------------------------------------------------------------------------
-.106E+03 -.735E+02 0.641E+02 0.703E-12 -.227E-12 -.682E-12 0.106E+03 0.735E+02 -.642E+02 0.942E-02 -.503E-02 0.118E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.028174 0.098600 -0.002023
3.60745 1.20693 7.19747 -0.084640 -0.054730 0.006753
2.93518 0.85936 14.25489 -0.008080 -0.059789 -0.017824
0.94443 3.87244 3.50819 -0.028207 -0.009629 0.077600
0.87618 3.72096 10.83849 -0.055231 0.350873 -0.643714
3.39064 3.61268 5.35788 0.012611 0.015468 0.060472
3.34661 3.37151 12.56889 -0.119401 0.099583 0.005305
1.22142 6.14950 8.95038 -0.068231 -0.173421 0.094077
3.66488 6.08197 7.18600 0.000435 0.011591 0.113211
3.13615 5.78011 14.39497 -0.157274 -0.014454 -0.130736
1.07195 8.73013 3.43572 0.016311 -0.013729 0.082665
0.82611 8.53496 10.86184 0.243292 -0.103667 -0.145579
3.47007 8.49364 5.35472 0.002963 -0.054946 0.077751
3.33555 8.18980 12.62602 0.007667 -0.010969 -0.189634
6.05402 1.68671 9.06180 0.068292 -0.080149 -0.263482
8.43817 0.96283 7.22206 0.100773 -0.000208 -0.031541
7.88127 1.22374 14.48398 0.047531 -0.000922 -0.159880
5.77992 3.59475 3.48153 0.021936 0.019835 0.051268
5.81259 4.13731 10.80144 -0.240349 0.899720 -0.423317
8.21829 3.38571 5.37797 0.032099 0.012407 0.097210
8.13461 3.45560 12.56072 -0.027351 0.034720 -0.174977
6.12592 6.61369 9.02469 -0.035939 -0.087245 0.078748
8.50051 5.89070 7.14882 0.029727 0.031185 0.086783
7.91644 6.44481 15.31652 0.015429 0.126725 -0.046536
5.85112 8.47203 3.45956 0.002357 0.007377 0.067080
5.71534 9.01134 10.85393 0.335542 -0.656174 0.397892
8.31669 8.28469 5.30648 0.003204 -0.017327 0.108769
8.15361 8.34753 12.78010 0.020917 0.074573 -0.133251
9.38511 3.79882 15.25171 -0.057083 -0.033414 -0.135344
5.22826 2.21897 15.27676 0.027695 -0.024934 -0.169187
5.66375 5.00757 16.80322 0.108425 -0.102802 -0.374310
0.66226 0.16681 2.42295 -0.008946 -0.013934 -0.028530
0.75887 0.29854 10.27441 -0.108029 -0.024901 -0.028241
2.90234 2.36454 6.28998 0.001359 0.034312 -0.013869
2.94755 1.80486 12.91230 -0.021740 -0.133656 0.059886
1.46938 2.63659 2.52250 0.010092 0.009224 -0.036407
1.48663 2.71351 9.72389 -0.040844 -0.136911 -0.060000
4.03951 4.78911 6.27773 0.013356 -0.107265 -0.058688
3.42333 4.25756 13.94575 0.010475 0.241014 0.080906
4.49760 3.02877 4.31449 0.054344 -0.023347 -0.041932
4.33448 3.67200 11.26242 -0.414671 -0.670143 1.191641
2.13493 4.26225 4.55615 -0.069061 0.018592 -0.045060
1.90381 3.95700 12.03697 -0.004086 -0.034875 -0.008506
2.56977 0.70314 8.34894 0.044401 -0.006397 -0.025627
1.45179 0.69895 14.91292 0.023523 0.064326 -0.009311
0.10127 1.42851 7.87645 -0.035177 0.016953 -0.028262
8.72813 2.27127 15.43975 0.032509 0.072397 0.003179
0.45962 5.08884 2.57202 0.008431 -0.004712 -0.013340
0.65559 5.15467 10.10537 -0.260007 0.138468 -0.353929
2.96912 7.25033 6.28584 -0.020776 0.083276 -0.065144
3.67095 6.69905 13.15502 -0.071818 -0.151349 0.148896
1.58035 7.44972 2.50044 0.004880 -0.009698 -0.027488
1.36834 7.60243 9.65692 -0.034624 0.120182 0.073969
4.07443 9.68731 6.28742 0.019324 -0.058238 -0.033707
3.64311 9.18733 13.87147 -0.050618 0.175460 0.075296
4.60886 7.90561 4.34981 0.052947 0.009356 -0.036424
4.25067 8.49844 11.33230 0.243056 0.154296 -0.240853
2.24022 9.12930 4.50392 -0.064963 0.023632 -0.046633
1.78675 8.42757 12.17431 0.064134 0.006886 0.100331
2.66471 5.64461 8.39878 0.037829 0.023066 -0.054979
0.24468 6.27738 7.66230 0.004891 0.049208 -0.054598
8.97243 5.27052 15.91523 -0.066416 -0.055062 0.004900
5.40179 9.64412 2.45033 0.022330 -0.018318 -0.022599
5.57307 0.80063 10.34514 0.071194 -0.054784 0.273083
7.93010 1.91788 6.01076 -0.028264 0.057970 -0.020753
7.60503 1.98474 13.05112 0.005318 -0.102560 0.082254
6.30340 2.32626 2.53849 -0.011842 -0.002794 -0.025536
6.38445 3.18246 9.61212 0.059835 -0.056450 0.213365
8.53081 4.35370 6.64493 -0.015771 -0.109270 -0.088402
8.95801 4.19642 13.72530 0.086943 0.028548 0.210552
9.46665 3.22759 4.35691 0.088688 -0.018017 -0.075913
9.18737 3.20005 11.41404 0.994210 -0.336187 -1.612318
6.94432 3.96806 4.55966 -0.067583 0.018597 -0.047711
6.84837 4.26586 12.04540 0.148070 -0.023243 0.179899
7.35881 0.96868 8.43178 -0.115467 0.030391 0.087301
6.46155 1.07372 15.30526 -0.120410 0.041500 0.023986
4.91743 1.83061 7.91856 0.054296 0.017340 0.070448
3.78766 1.49288 15.50652 0.113248 0.048072 0.061931
5.36508 4.78358 2.47861 0.011379 0.006881 -0.037552
5.69316 5.66081 10.26478 -0.228862 0.047430 -0.335603
8.01512 6.79763 5.89224 -0.020977 0.077924 -0.065850
8.08742 7.01210 13.74959 -0.065766 -0.134015 0.233700
6.34351 7.18914 2.52059 0.011758 0.007546 -0.023842
6.28342 8.11344 9.62901 -0.029545 0.133893 -0.040535
8.63301 9.22321 6.59846 -0.001555 -0.066867 -0.053388
8.57157 9.55008 13.94279 -0.056603 0.134480 0.016500
9.56397 8.15141 4.28599 0.093847 -0.006589 -0.070863
9.09184 8.09275 11.38789 -0.985670 0.368686 2.114130
7.04670 8.88143 4.49138 -0.084417 0.049324 -0.070471
6.71734 8.83804 12.16198 0.085335 0.017118 0.123757
7.52852 6.07982 8.43060 -0.021232 -0.009174 -0.010830
6.44358 5.78290 15.52054 -0.092980 -0.042644 0.175174
5.03364 6.65883 7.83177 -0.023761 0.020758 -0.071549
4.00594 5.88453 15.79980 -0.186274 0.091014 0.139379
5.35449 3.44922 16.30405 0.126539 0.219812 0.160089
5.24032 2.68837 13.68116 -0.041721 0.009279 0.118529
8.17762 7.66056 16.39536 0.004026 -0.024619 -0.060708
1.17106 3.61109 15.76783 -0.058379 0.010486 -0.004959
1.63716 6.35516 14.72783 0.107282 -0.157777 0.025770
6.87503 4.83005 17.95199 0.140094 -0.064337 0.091366
4.57652 5.59909 17.96809 -0.015700 -0.042830 -0.264385
0.96997 1.11061 2.51920 -0.000846 -0.001707 0.004081
1.91101 2.92067 1.70578 0.006887 -0.011955 0.015271
0.89969 5.98315 2.57297 -0.000844 -0.006586 0.008603
2.01151 7.69841 1.66639 0.000550 -0.011721 0.031586
5.73694 0.83651 2.53741 0.001588 -0.011228 -0.013910
6.67964 2.59178 1.68331 0.001033 -0.005647 0.019402
5.73957 5.70577 2.54378 0.006171 -0.004941 0.005310
6.73312 7.44186 1.66745 0.007745 -0.015709 0.026455
5.94889 2.24876 13.16166 0.066220 -0.002920 -0.049493
0.75875 0.14467 14.50667 -0.023573 -0.032421 -0.047276
7.56001 8.41073 16.35022 0.061941 -0.021468 0.021350
1.45683 2.67389 15.79655 0.016116 0.042728 0.001430
1.17894 5.96890 15.49988 -0.028506 0.089599 -0.081082
7.75722 5.16211 17.72721 0.226502 -0.078784 -0.088406
5.07080 5.86198 18.75359 0.178940 -0.093940 0.445959
3.64394 6.23914 16.65495 -0.012555 -0.094178 -0.488451
-----------------------------------------------------------------------------------
total drift: 0.052152 0.039758 0.019916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2619586606 eV
energy without entropy= -846.3844751826 energy(sigma->0) = -846.30279750
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.981 0.498 2.109
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.979 0.494 2.102
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.626 0.994 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.944 0.469 2.031
18 0.629 0.982 0.501 2.112
19 0.623 0.990 0.522 2.135
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.931 0.456 2.004
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.088
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.425 1.906
29 0.622 0.954 0.472 2.048
30 0.621 0.960 0.483 2.064
31 0.597 0.889 0.431 1.917
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.237 2.975 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.232 2.996 0.005 4.234
39 1.237 3.001 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.237 2.989 0.006 4.233
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 2.983 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.951 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.005 0.005 4.240
72 1.233 3.020 0.006 4.258
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.239 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.221
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.963 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.943 0.005 4.181
87 1.229 3.008 0.004 4.242
88 1.239 2.951 0.006 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.966 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.238 2.985 0.009 4.233
95 1.227 2.992 0.004 4.223
96 1.245 2.980 0.010 4.235
97 1.244 2.951 0.011 4.206
98 1.245 2.957 0.011 4.213
99 1.245 2.955 0.011 4.210
100 1.246 2.948 0.011 4.204
101 1.248 2.948 0.011 4.207
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
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 0.156
115 0.154 0.006 0.000 0.160
116 0.156 0.006 0.000 0.163
117 0.141 0.006 0.000 0.147
--------------------------------------------------
tot 108.09 239.18 16.03 363.30
total amount of memory used by VASP MPI-rank0 426126. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12060. 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): 1086.047
User time (sec): 868.097
System time (sec): 217.949
Elapsed time (sec): 1086.564
Maximum memory used (kb): 948968.
Average memory used (kb): N/A
Minor page faults: 335778
Major page faults: 0
Voluntary context switches: 25191