iterations/neb0_image05_iter78_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 02:53:12
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 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 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 35 1.64 78 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.591 0.616- 39 1.61 94 1.63 99 1.64 51 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.838 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.355 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.660 0.652- 92 1.62 97 1.65 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.857 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.965 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.537 0.225 0.651- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.568 0.520 0.705- 95 1.66 92 1.68 100 1.70 94 1.72 101 2.07
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.65
36 0.152 0.270 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 0.352 0.434 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.381 0.687 0.562- 14 1.61 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.943 0.592- 3 1.63 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.862 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.924 0.539 0.680- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.782 0.203 0.557- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.430 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.389 0.152 0.662- 30 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.836 0.720 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.880 0.980 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.582 0.654- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.430 0.598 0.673- 10 1.63 31 1.72
95 0.551 0.352 0.695- 30 1.61 31 1.66
96 0.538 0.271 0.583- 110 0.98 30 1.66
97 0.835 0.783 0.700- 112 0.97 24 1.65
98 0.121 0.368 0.673- 113 0.98 29 1.62
99 0.182 0.650 0.632- 114 0.97 10 1.64
100 0.674 0.528 0.763- 115 0.98 31 1.70
101 0.441 0.578 0.772- 116 0.97 117 0.99 31 2.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.612 0.227 0.561- 96 0.98
111 0.078 0.015 0.619- 45 0.98
112 0.774 0.861 0.695- 97 0.97
113 0.149 0.272 0.674- 98 0.98
114 0.130 0.610 0.663- 99 0.97
115 0.772 0.528 0.753- 100 0.98
116 0.503 0.624 0.797- 101 0.97
117 0.381 0.640 0.750- 101 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)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301321630 0.087827890 0.608086000
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342726170 0.344958580 0.536126070
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.334973320 0.590919060 0.616138150
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343466970 0.838496480 0.538864830
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.809686590 0.125239890 0.618000040
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836381220 0.354849160 0.536110540
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818097750 0.659600330 0.652337560
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838550900 0.857455530 0.545072850
0.964748040 0.388578250 0.650909070
0.537060590 0.225447980 0.651009730
0.568121430 0.519783300 0.705063710
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300388190 0.184798510 0.550925040
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.352351780 0.434410620 0.594914210
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195706220 0.405909560 0.513638470
0.264636230 0.071637870 0.356300840
0.149266060 0.070610140 0.636654980
0.011309780 0.146078830 0.336132900
0.896307040 0.232441520 0.659019190
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.380908250 0.687209530 0.562165000
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373910520 0.942837520 0.591628800
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184411290 0.862143330 0.519545760
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923841910 0.539052700 0.680346140
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782429910 0.203232300 0.556911940
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921268820 0.430352240 0.585929950
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703930720 0.437437120 0.514358430
0.756106810 0.098888730 0.359836870
0.664094160 0.109025070 0.653217390
0.505562790 0.187344010 0.337930610
0.389420360 0.151809660 0.661660710
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.835728880 0.720057530 0.586153570
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880420430 0.979930890 0.595158750
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690367170 0.906706990 0.519198540
0.773522520 0.623413830 0.359786520
0.670987710 0.582354780 0.653713260
0.517488120 0.682834440 0.334225970
0.429693860 0.598420900 0.673495230
0.550523860 0.351633590 0.695252950
0.537974750 0.271361140 0.582809950
0.835220380 0.783233590 0.699664760
0.120887600 0.368381730 0.673356260
0.182348350 0.649889810 0.631785220
0.674441370 0.528437220 0.762591450
0.440678850 0.577555900 0.771585730
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.611771460 0.227448790 0.560943250
0.078023110 0.014659240 0.618959630
0.774308120 0.861482680 0.695304540
0.149218770 0.271930030 0.673814300
0.130177430 0.609889290 0.662907150
0.771803880 0.527774730 0.752948810
0.503337090 0.623519890 0.797223720
0.381351910 0.640414090 0.749656890
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30132163 0.08782789 0.60808600
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34272617 0.34495858 0.53612607
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33497332 0.59091906 0.61613815
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34346697 0.83849648 0.53886483
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.80968659 0.12523989 0.61800004
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83638122 0.35484916 0.53611054
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81809775 0.65960033 0.65233756
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83855090 0.85745553 0.54507285
0.96474804 0.38857825 0.65090907
0.53706059 0.22544798 0.65100973
0.56812143 0.51978330 0.70506371
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30038819 0.18479851 0.55092504
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35235178 0.43441062 0.59491421
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19570622 0.40590956 0.51363847
0.26463623 0.07163787 0.35630084
0.14926606 0.07061014 0.63665498
0.01130978 0.14607883 0.33613290
0.89630704 0.23244152 0.65901919
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38090825 0.68720953 0.56216500
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37391052 0.94283752 0.59162880
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18441129 0.86214333 0.51954576
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92384191 0.53905270 0.68034614
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78242991 0.20323230 0.55691194
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92126882 0.43035224 0.58592995
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70393072 0.43743712 0.51435843
0.75610681 0.09888873 0.35983687
0.66409416 0.10902507 0.65321739
0.50556279 0.18734401 0.33793061
0.38942036 0.15180966 0.66166071
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83572888 0.72005753 0.58615357
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88042043 0.97993089 0.59515875
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69036717 0.90670699 0.51919854
0.77352252 0.62341383 0.35978652
0.67098771 0.58235478 0.65371326
0.51748812 0.68283444 0.33422597
0.42969386 0.59842090 0.67349523
0.55052386 0.35163359 0.69525295
0.53797475 0.27136114 0.58280995
0.83522038 0.78323359 0.69966476
0.12088760 0.36838173 0.67335626
0.18234835 0.64988981 0.63178522
0.67444137 0.52843722 0.76259145
0.44067885 0.57755590 0.77158573
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61177146 0.22744879 0.56094325
0.07802311 0.01465924 0.61895963
0.77430812 0.86148268 0.69530454
0.14921877 0.27193003 0.67381430
0.13017743 0.60988929 0.66290715
0.77180388 0.52777473 0.75294881
0.50333709 0.62351989 0.79722372
0.38135191 0.64041409 0.74965689
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93617439 0.85582307 14.24604422
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33963347 3.36138679 12.56019001
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.26408722 5.75810441 14.43468741
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34685207 8.17057802 12.62435280
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.88984523 1.22037756 14.47830718
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14996625 3.45776377 12.55982618
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97180627 6.42735669 15.28275561
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17110831 8.35532107 12.76979231
9.40081362 3.78643081 15.24928940
5.23329025 2.19683726 15.25164763
5.53595701 5.06493481 16.51800698
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92707865 1.80073582 12.90689554
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.43342850 4.23303609 13.93745974
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90702403 3.95531264 12.03335771
2.57870011 0.69806233 8.34730206
1.45449625 0.68804780 14.91534914
0.11020612 1.42343886 7.87481402
8.73390262 2.26498455 15.43929070
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71169188 6.69638957 13.17022173
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64350376 9.18731050 13.86049021
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79696262 8.40100049 12.17175181
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00221120 5.25270201 15.93893166
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62424742 1.98036057 13.04715472
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97713819 4.19348994 13.72697937
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85932619 4.26252728 12.05022470
7.36774671 0.96360343 8.43014304
6.47114601 1.06237517 15.30336798
4.92636561 1.82553998 7.91693019
3.79463660 1.47928191 15.50117538
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.14360964 7.01647099 13.73221827
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.57909840 9.54876017 13.94318874
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72715862 8.83524306 12.16361725
7.53745096 6.07474385 8.42896346
6.53831896 5.67465133 15.31498507
5.04256984 6.65375729 7.83013907
4.18707447 5.83120474 15.77843073
5.36448066 3.42643022 16.28816363
5.24219812 2.64422978 13.65388501
8.13865465 7.63207874 16.39152210
1.17796746 3.58962946 15.77517499
1.77686067 6.33273427 14.80126196
6.57197253 5.14926137 17.86574846
4.29411573 5.62788951 18.07646358
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.96129687 2.21633379 13.14159896
0.76028215 0.14284433 14.50078814
7.54510610 8.39456291 16.28937227
1.45403544 2.64977323 15.78590580
1.26849053 5.94295641 15.53037658
7.52070398 5.14280586 17.63984378
4.90467767 6.07577733 18.67710220
3.71601504 6.24039983 17.56272173
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 1345
Maximum index for augmentation-charges 1358 (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 : 2901
total energy-change (2. order) : 0.4227585E+04 (-0.2387695E+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 = 46188.50249722
-Hartree energ DENC = -76295.94082160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27523362
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01141415
eigenvalues EBANDS = -1938.32306682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.58517297 eV
energy without entropy = 4227.57375882 energy(sigma->0) = 4227.58136826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4656094E+04 (-0.4559699E+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 = 46188.50249722
-Hartree energ DENC = -76295.94082160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27523362
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02050944
eigenvalues EBANDS = -6594.42641386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.50907878 eV
energy without entropy = -428.52958822 energy(sigma->0) = -428.51591526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139865E+03 (-0.5117314E+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 = 46188.50249722
-Hartree energ DENC = -76295.94082160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27523362
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07149714
eigenvalues EBANDS = -7108.46394663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.49562385 eV
energy without entropy = -942.56712099 energy(sigma->0) = -942.51945623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1232606E+02 (-0.1227878E+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 = 46188.50249722
-Hartree energ DENC = -76295.94082160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27523362
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07628540
eigenvalues EBANDS = -7120.79479130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.82168025 eV
energy without entropy = -954.89796565 energy(sigma->0) = -954.84710872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4059342E+00 (-0.4053981E+00)
number of electron 559.9999885 magnetization
augmentation part 51.8894621 magnetization
Broyden mixing:
rms(total) = 0.81109E+01 rms(broyden)= 0.81053E+01
rms(prec ) = 0.84231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -76295.94082160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.27523362
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07505096
eigenvalues EBANDS = -7121.19949109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22761449 eV
energy without entropy = -955.30266545 energy(sigma->0) = -955.25263148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080202E+03 (-0.4697350E+02)
number of electron 559.9999900 magnetization
augmentation part 42.2567799 magnetization
Broyden mixing:
rms(total) = 0.37468E+01 rms(broyden)= 0.37445E+01
rms(prec ) = 0.37806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -77615.67989298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.02372128
PAW double counting = 45827.53465457 -45430.86190947
entropy T*S EENTRO = 0.12062052
eigenvalues EBANDS = -5753.56423128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20736914 eV
energy without entropy = -847.32798966 energy(sigma->0) = -847.24757598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4551990E+00 (-0.1477123E+01)
number of electron 559.9999899 magnetization
augmentation part 41.5625083 magnetization
Broyden mixing:
rms(total) = 0.14662E+01 rms(broyden)= 0.14660E+01
rms(prec ) = 0.14967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
1.2750 1.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -77834.93075784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.16828919
PAW double counting = 65328.51521390 -64931.51854673
entropy T*S EENTRO = 0.08502396
eigenvalues EBANDS = -5545.29106081
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75217013 eV
energy without entropy = -846.83719409 energy(sigma->0) = -846.78051145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.4077647E+00 (-0.1405450E+00)
number of electron 559.9999898 magnetization
augmentation part 41.7779527 magnetization
Broyden mixing:
rms(total) = 0.61888E+00 rms(broyden)= 0.61883E+00
rms(prec ) = 0.63753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
1.0574 1.0574 2.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -77945.28820360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03347676
PAW double counting = 75217.57609063 -74820.59355359
entropy T*S EENTRO = 0.03890978
eigenvalues EBANDS = -5438.33079360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34440541 eV
energy without entropy = -846.38331519 energy(sigma->0) = -846.35737534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.8386740E-01 (-0.6812166E-01)
number of electron 559.9999899 magnetization
augmentation part 41.7304427 magnetization
Broyden mixing:
rms(total) = 0.12527E+00 rms(broyden)= 0.12520E+00
rms(prec ) = 0.13984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4429
2.4517 1.2752 0.9895 1.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78069.79167950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.29732219
PAW double counting = 82560.16481466 -82163.70233281
entropy T*S EENTRO = 0.04470928
eigenvalues EBANDS = -5318.49304005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26053801 eV
energy without entropy = -846.30524729 energy(sigma->0) = -846.27544111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1774049E-01 (-0.1763911E-01)
number of electron 559.9999897 magnetization
augmentation part 41.6694179 magnetization
Broyden mixing:
rms(total) = 0.96685E-01 rms(broyden)= 0.96412E-01
rms(prec ) = 0.10927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
2.5238 1.3553 1.0414 0.7932 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78108.96020573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42311626
PAW double counting = 82738.32035162 -82341.89961736
entropy T*S EENTRO = 0.07171639
eigenvalues EBANDS = -5280.41782693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24279753 eV
energy without entropy = -846.31451392 energy(sigma->0) = -846.26670299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.9118850E-02 (-0.3757004E-02)
number of electron 559.9999898 magnetization
augmentation part 41.6796988 magnetization
Broyden mixing:
rms(total) = 0.73347E-01 rms(broyden)= 0.72981E-01
rms(prec ) = 0.87487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
2.5395 1.5788 0.9932 0.9526 0.9526 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78118.48294863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59119247
PAW double counting = 82717.56855491 -82321.09167068
entropy T*S EENTRO = 0.08313530
eigenvalues EBANDS = -5271.12161026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23367868 eV
energy without entropy = -846.31681398 energy(sigma->0) = -846.26139044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.1737311E-01 (-0.6587100E-03)
number of electron 559.9999897 magnetization
augmentation part 41.6804588 magnetization
Broyden mixing:
rms(total) = 0.54207E-01 rms(broyden)= 0.53970E-01
rms(prec ) = 0.75381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
2.4578 2.0634 1.0024 1.0024 0.8435 0.8435 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78130.03182872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68542777
PAW double counting = 82511.70998543 -82115.17814002
entropy T*S EENTRO = 0.11067523
eigenvalues EBANDS = -5259.73209347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21630557 eV
energy without entropy = -846.32698080 energy(sigma->0) = -846.25319731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.1160549E-01 (-0.2987611E-02)
number of electron 559.9999897 magnetization
augmentation part 41.6807593 magnetization
Broyden mixing:
rms(total) = 0.52436E-01 rms(broyden)= 0.52212E-01
rms(prec ) = 0.62923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
2.5137 1.9219 1.0330 1.0330 0.9656 0.9656 0.2920 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78134.20426454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71894556
PAW double counting = 82397.19553460 -82000.64557707
entropy T*S EENTRO = 0.12235636
eigenvalues EBANDS = -5255.61136320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20470008 eV
energy without entropy = -846.32705643 energy(sigma->0) = -846.24548553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5490522E-02 (-0.2952734E-02)
number of electron 559.9999898 magnetization
augmentation part 41.6815194 magnetization
Broyden mixing:
rms(total) = 0.36568E-01 rms(broyden)= 0.36396E-01
rms(prec ) = 0.45686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
2.5283 2.0956 1.0901 1.0901 0.9843 0.9843 0.4129 0.3425 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78142.37376067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78970043
PAW double counting = 82349.89593388 -81953.32647470
entropy T*S EENTRO = 0.12625710
eigenvalues EBANDS = -5247.53053381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19920956 eV
energy without entropy = -846.32546666 energy(sigma->0) = -846.24129526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.8353393E-03 (-0.9792771E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6817415 magnetization
Broyden mixing:
rms(total) = 0.52391E-01 rms(broyden)= 0.52244E-01
rms(prec ) = 0.65422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
2.6045 2.4212 1.0620 1.0620 0.9172 0.9172 0.7992 0.7992 0.3403 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78151.81903140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85451358
PAW double counting = 82259.11127465 -81862.51826692
entropy T*S EENTRO = 0.13040398
eigenvalues EBANDS = -5238.17693632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19837422 eV
energy without entropy = -846.32877819 energy(sigma->0) = -846.24184221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.2336766E-02 (-0.1831575E-02)
number of electron 559.9999897 magnetization
augmentation part 41.6828355 magnetization
Broyden mixing:
rms(total) = 0.33172E-01 rms(broyden)= 0.32955E-01
rms(prec ) = 0.39389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
2.7401 2.5322 1.0516 1.0516 1.0584 1.0584 0.7306 0.5930 0.5930 0.3529
0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78165.92182560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91910642
PAW double counting = 82146.52386121 -81749.89900162
entropy T*S EENTRO = 0.13298195
eigenvalues EBANDS = -5224.17082801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19603745 eV
energy without entropy = -846.32901940 energy(sigma->0) = -846.24036477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2327807E-03 (-0.6550849E-03)
number of electron 559.9999897 magnetization
augmentation part 41.6814900 magnetization
Broyden mixing:
rms(total) = 0.26782E-01 rms(broyden)= 0.26709E-01
rms(prec ) = 0.33200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
2.8835 2.5243 1.2252 1.2252 1.0679 1.0679 0.6918 0.6918 0.5944 0.5944
0.3443 0.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78173.17040379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95499366
PAW double counting = 82109.15351902 -81712.52015952
entropy T*S EENTRO = 0.13480537
eigenvalues EBANDS = -5216.96869318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19627023 eV
energy without entropy = -846.33107560 energy(sigma->0) = -846.24120536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2409524E-03 (-0.2832414E-03)
number of electron 559.9999897 magnetization
augmentation part 41.6806092 magnetization
Broyden mixing:
rms(total) = 0.13817E-01 rms(broyden)= 0.13777E-01
rms(prec ) = 0.18559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
3.0363 2.5617 1.3462 1.3462 1.1555 1.1555 0.6674 0.6674 0.8039 0.7211
0.7211 0.3462 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78179.00830131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98108601
PAW double counting = 82113.02118287 -81716.38548644
entropy T*S EENTRO = 0.13661592
eigenvalues EBANDS = -5211.16127645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19651118 eV
energy without entropy = -846.33312711 energy(sigma->0) = -846.24204983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3361275E-02 (-0.3416326E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6805961 magnetization
Broyden mixing:
rms(total) = 0.11726E-01 rms(broyden)= 0.11602E-01
rms(prec ) = 0.14264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
3.5802 2.5790 2.0880 1.1731 1.1731 0.6654 0.6654 1.0226 0.9619 0.8212
0.8212 0.6292 0.3461 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78188.83770792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00096090
PAW double counting = 82142.68153903 -81746.04361386
entropy T*S EENTRO = 0.13881936
eigenvalues EBANDS = -5201.35953817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19987246 eV
energy without entropy = -846.33869181 energy(sigma->0) = -846.24614558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2939869E-02 (-0.1631399E-03)
number of electron 559.9999898 magnetization
augmentation part 41.6812599 magnetization
Broyden mixing:
rms(total) = 0.12175E-01 rms(broyden)= 0.12155E-01
rms(prec ) = 0.14296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
3.7848 2.6220 2.2596 1.1781 1.1781 0.6952 0.6952 0.9871 0.9871 0.9339
0.7295 0.7295 0.3461 0.3461 0.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78195.56382439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01355563
PAW double counting = 82161.49622893 -81764.85779302
entropy T*S EENTRO = 0.14051471
eigenvalues EBANDS = -5194.65116240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20281233 eV
energy without entropy = -846.34332704 energy(sigma->0) = -846.24965057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.9783263E-03 (-0.7741715E-04)
number of electron 559.9999898 magnetization
augmentation part 41.6807222 magnetization
Broyden mixing:
rms(total) = 0.77891E-02 rms(broyden)= 0.77820E-02
rms(prec ) = 0.92124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
3.8578 2.6002 2.2234 1.1640 1.1640 1.0621 1.0357 1.0357 0.7120 0.7120
0.6461 0.6461 0.3462 0.3462 0.5409 0.5409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78197.28993620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01759707
PAW double counting = 82169.54655250 -81772.91049330
entropy T*S EENTRO = 0.14054248
eigenvalues EBANDS = -5192.92772142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20379065 eV
energy without entropy = -846.34433313 energy(sigma->0) = -846.25063815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6977955E-03 (-0.1652399E-04)
number of electron 559.9999898 magnetization
augmentation part 41.6806495 magnetization
Broyden mixing:
rms(total) = 0.61185E-02 rms(broyden)= 0.61097E-02
rms(prec ) = 0.80547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
4.3160 2.6890 2.3375 1.2849 1.2849 1.0611 1.0611 1.0056 0.9400 0.9400
0.6892 0.6892 0.7252 0.7252 0.5633 0.3461 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78198.54488531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02067419
PAW double counting = 82174.41996161 -81777.78395898
entropy T*S EENTRO = 0.14050973
eigenvalues EBANDS = -5191.67645791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20448845 eV
energy without entropy = -846.34499818 energy(sigma->0) = -846.25132503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.1241932E-02 (-0.2804799E-04)
number of electron 559.9999897 magnetization
augmentation part 41.6805060 magnetization
Broyden mixing:
rms(total) = 0.31828E-02 rms(broyden)= 0.31136E-02
rms(prec ) = 0.38663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
5.5375 2.6021 2.5168 1.5879 1.5879 1.0444 1.0444 0.9921 0.9921 0.8661
0.8661 0.6729 0.6729 0.6403 0.6403 0.3461 0.3461 0.5154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78200.52271108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02210576
PAW double counting = 82181.81171137 -81785.17675877
entropy T*S EENTRO = 0.14031091
eigenvalues EBANDS = -5189.70005679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20573038 eV
energy without entropy = -846.34604129 energy(sigma->0) = -846.25250069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.8327532E-03 (-0.1261217E-04)
number of electron 559.9999897 magnetization
augmentation part 41.6806538 magnetization
Broyden mixing:
rms(total) = 0.21697E-02 rms(broyden)= 0.21657E-02
rms(prec ) = 0.24857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
6.0253 2.6671 2.5312 1.5191 1.5191 0.9898 0.9898 1.0472 1.0472 0.9209
0.9209 0.6762 0.6762 0.3461 0.3461 0.6826 0.6826 0.6410 0.5263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78202.31732047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02555884
PAW double counting = 82187.25088937 -81790.61615598
entropy T*S EENTRO = 0.14048952
eigenvalues EBANDS = -5187.90969263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20656314 eV
energy without entropy = -846.34705266 energy(sigma->0) = -846.25339298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.2692634E-03 (-0.4639245E-05)
number of electron 559.9999897 magnetization
augmentation part 41.6804957 magnetization
Broyden mixing:
rms(total) = 0.22174E-02 rms(broyden)= 0.22097E-02
rms(prec ) = 0.28584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
6.1772 2.7901 2.4872 1.5840 1.4243 1.4243 1.0498 1.0498 1.0347 1.0347
0.6752 0.6752 0.7964 0.7964 0.3461 0.3461 0.6886 0.6131 0.6131 0.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78202.81002834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02728002
PAW double counting = 82187.70716571 -81791.07321092
entropy T*S EENTRO = 0.14058072
eigenvalues EBANDS = -5187.41828780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20683240 eV
energy without entropy = -846.34741312 energy(sigma->0) = -846.25369264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1869591E-03 (-0.2069605E-05)
number of electron 559.9999897 magnetization
augmentation part 41.6803748 magnetization
Broyden mixing:
rms(total) = 0.11809E-02 rms(broyden)= 0.11677E-02
rms(prec ) = 0.13721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
6.6347 2.7560 2.4258 1.8395 1.8395 1.4406 1.0704 1.0704 1.0396 1.0396
0.8136 0.8136 0.6710 0.6710 0.7387 0.7387 0.3461 0.3461 0.6296 0.6296
0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78203.01203606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02741433
PAW double counting = 82186.39539085 -81789.76191465
entropy T*S EENTRO = 0.14053937
eigenvalues EBANDS = -5187.21608141
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20701936 eV
energy without entropy = -846.34755873 energy(sigma->0) = -846.25386581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1907852E-03 (-0.2330625E-05)
number of electron 559.9999897 magnetization
augmentation part 41.6804210 magnetization
Broyden mixing:
rms(total) = 0.89195E-03 rms(broyden)= 0.88945E-03
rms(prec ) = 0.10481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
6.9305 2.8810 2.3955 2.0521 2.0521 1.1776 1.1776 0.8900 0.8900 1.0976
1.0976 0.6728 0.6728 0.8898 0.7856 0.7856 0.3461 0.3461 0.6094 0.6094
0.5316 0.5316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78203.35290710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02762178
PAW double counting = 82185.19946269 -81788.56597961
entropy T*S EENTRO = 0.14061281
eigenvalues EBANDS = -5186.87568893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20721014 eV
energy without entropy = -846.34782295 energy(sigma->0) = -846.25408108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5575841E-04 (-0.6375210E-06)
number of electron 559.9999897 magnetization
augmentation part 41.6804407 magnetization
Broyden mixing:
rms(total) = 0.86427E-03 rms(broyden)= 0.86351E-03
rms(prec ) = 0.10158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
7.1120 3.0543 2.4099 1.8611 1.8611 1.2698 1.2698 1.0392 1.0392 1.1354
1.1354 0.6733 0.6733 0.7787 0.7787 0.3461 0.3461 0.7707 0.7707 0.6159
0.6159 0.6265 0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78203.41063759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02723928
PAW double counting = 82185.12292920 -81788.48951456
entropy T*S EENTRO = 0.14056655
eigenvalues EBANDS = -5186.81751699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20726590 eV
energy without entropy = -846.34783246 energy(sigma->0) = -846.25412142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3236047E-04 (-0.6873335E-06)
number of electron 559.9999897 magnetization
augmentation part 41.6804866 magnetization
Broyden mixing:
rms(total) = 0.31651E-03 rms(broyden)= 0.31222E-03
rms(prec ) = 0.37451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
7.5350 3.3789 2.5292 2.2440 2.2440 1.2783 1.2783 1.0689 1.0689 1.0328
1.0328 0.9522 0.9522 0.6725 0.6725 0.7706 0.7706 0.7573 0.3461 0.3461
0.6006 0.6006 0.5806 0.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78203.42601482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02690681
PAW double counting = 82185.62539635 -81788.99194386
entropy T*S EENTRO = 0.14046263
eigenvalues EBANDS = -5186.80177358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20729826 eV
energy without entropy = -846.34776089 energy(sigma->0) = -846.25411914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3737473E-04 (-0.4619279E-06)
number of electron 559.9999897 magnetization
augmentation part 41.6804528 magnetization
Broyden mixing:
rms(total) = 0.46907E-03 rms(broyden)= 0.46659E-03
rms(prec ) = 0.58158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
7.8261 3.6557 2.5393 2.3576 2.1066 1.1947 1.1947 1.2223 1.2223 0.9876
0.9876 1.0474 1.0474 0.8059 0.8059 0.6722 0.6722 0.8070 0.8070 0.3461
0.3461 0.6103 0.6103 0.5486 0.5486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78203.46543944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02715190
PAW double counting = 82185.81931987 -81789.18591809
entropy T*S EENTRO = 0.14040782
eigenvalues EBANDS = -5186.76252591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20733564 eV
energy without entropy = -846.34774345 energy(sigma->0) = -846.25413824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8043753E-05 (-0.1643545E-06)
number of electron 559.9999897 magnetization
augmentation part 41.6804528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46188.50249722
-Hartree energ DENC = -78203.46814804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02723471
PAW double counting = 82185.39369392 -81788.76016050
entropy T*S EENTRO = 0.14041101
eigenvalues EBANDS = -5186.76004300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20734368 eV
energy without entropy = -846.34775469 energy(sigma->0) = -846.25414735
--------------------------------------------------------------------------------------------------------
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 -90.0674 2 -90.0693 3 -90.1284 4 -89.8438 5 -89.8727
6 -90.0412 7 -90.2307 8 -89.9604 9 -90.0030 10 -89.8234
11 -89.8446 12 -90.2194 13 -90.0382 14 -90.1028 15 -90.2004
16 -90.0273 17 -91.0308 18 -89.8472 19 -90.1633 20 -90.0027
21 -90.2827 22 -89.9693 23 -89.9232 24 -90.4540 25 -89.8483
26 -90.3319 27 -90.0130 28 -91.0532 29 -90.6721 30 -90.4820
31 -90.5525 32 -75.3954 33 -76.0984 34 -75.9343 35 -75.9800
36 -76.3942 37 -75.8940 38 -75.9194 39 -75.6948 40 -75.9137
41 -76.0690 42 -75.9351 43 -75.5949 44 -75.9404 45 -76.1867
46 -75.9160 47 -76.5937 48 -75.3728 49 -75.8229 50 -75.8796
51 -75.9754 52 -76.3831 53 -75.9842 54 -75.9460 55 -76.0747
56 -75.9182 57 -76.0944 58 -75.9303 59 -76.1773 60 -75.8640
61 -75.8146 62 -76.4421 63 -75.3831 64 -76.2642 65 -75.8899
66 -76.7373 67 -76.4253 68 -76.1810 69 -75.8720 70 -76.4699
71 -75.9283 72 -76.1861 73 -75.9230 74 -76.3082 75 -75.9900
76 -76.5658 77 -76.0348 78 -76.2005 79 -75.3770 80 -75.8383
81 -75.8557 82 -76.3078 83 -76.4292 84 -75.9698 85 -75.9170
86 -76.7527 87 -75.9353 88 -76.3290 89 -75.9330 90 -76.2785
91 -75.8869 92 -75.7645 93 -75.9115 94 -75.7950 95 -76.1691
96 -76.3630 97 -76.1874 98 -76.2801 99 -75.8638 100 -75.5143
101 -77.7073 102 -38.8780 103 -40.6271 104 -38.8885 105 -40.6111
106 -38.8601 107 -40.6514 108 -38.8745 109 -40.6575 110 -40.3124
111 -40.2089 112 -40.4955 113 -40.1493 114 -40.0405 115 -39.7633
116 -41.2569 117 -40.9397
E-fermi : -2.2254 XC(G=0): -6.1289 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4930 2.00000
2 -22.2298 2.00000
3 -21.6745 2.00000
4 -21.6336 2.00000
5 -21.4986 2.00000
6 -21.4533 2.00000
7 -21.3799 2.00000
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195 -4.3707 2.00000
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197 -4.3344 2.00000
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200 -4.2530 2.00000
201 -4.2335 2.00000
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203 -4.1785 2.00000
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206 -4.1044 2.00000
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208 -4.0652 2.00000
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215 -3.9119 2.00000
216 -3.8590 2.00000
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220 -3.7640 2.00000
221 -3.7493 2.00000
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225 -3.6741 2.00000
226 -3.6401 2.00000
227 -3.6203 2.00000
228 -3.5933 2.00000
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231 -3.5483 2.00000
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233 -3.5134 2.00000
234 -3.5104 2.00000
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236 -3.4550 2.00000
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238 -3.3662 2.00000
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240 -3.3493 2.00000
241 -3.3115 2.00000
242 -3.3060 2.00000
243 -3.2859 2.00000
244 -3.2641 2.00000
245 -3.2197 2.00000
246 -3.2193 2.00000
247 -3.1936 2.00000
248 -3.1619 2.00000
249 -3.1377 2.00000
250 -3.1120 2.00000
251 -3.1019 2.00000
252 -3.0814 2.00000
253 -3.0647 2.00000
254 -3.0626 2.00000
255 -3.0164 2.00000
256 -2.9921 2.00000
257 -2.9591 2.00000
258 -2.9312 2.00001
259 -2.9014 2.00002
260 -2.8993 2.00002
261 -2.8865 2.00003
262 -2.8747 2.00004
263 -2.8438 2.00011
264 -2.8269 2.00018
265 -2.8003 2.00037
266 -2.7919 2.00046
267 -2.7453 2.00147
268 -2.6849 2.00545
269 -2.6637 2.00820
270 -2.6116 2.01986
271 -2.5939 2.02568
272 -2.5297 2.05335
273 -2.4759 2.07068
274 -2.4654 2.07072
275 -2.4539 2.06858
276 -2.4323 2.05673
277 -2.3819 1.97092
278 -2.3612 1.90472
279 -2.3230 1.72698
280 -2.3189 1.70331
281 2.6065 -0.00000
282 3.1704 0.00000
283 3.5604 0.00000
284 3.9247 0.00000
285 4.4192 0.00000
286 4.4514 0.00000
287 4.4674 0.00000
288 4.5587 0.00000
289 4.6528 0.00000
290 4.8478 0.00000
291 4.8626 0.00000
292 5.0491 0.00000
293 5.1645 0.00000
294 5.2398 0.00000
295 5.3343 0.00000
296 5.3702 0.00000
297 5.4069 0.00000
298 5.4820 0.00000
299 5.5249 0.00000
300 5.5678 0.00000
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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 57768.76593 57492.94067-69073.39242 4.25779 346.55496 -132.39000
Hartree 67794.26619 67296.74975-56887.54650 54.95308 370.97934 -74.83844
E(xc) -2610.75599 -2609.37028 -2610.87013 0.66496 -0.18770 -0.50162
Local ************************118049.70567 -44.31647 -732.11022 175.69467
n-local -802.23480 -797.21772 -782.84887 -9.70896 -3.36648 1.54472
augment 335.55421 331.58091 330.45916 0.24744 1.25191 1.81644
Kinetic 10534.40848 10467.83092 10449.20091 2.72504 17.65527 28.32741
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7597343 -25.8424809 -41.6949919 8.8228670 0.7770667 -0.3468125
in kB -12.7913001 -18.6128307 -30.0304692 6.3545962 0.5596758 -0.2497888
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.108E+03 -.834E+02 0.846E+02 0.441E-12 0.242E-12 0.144E-11 0.108E+03 0.834E+02 -.845E+02 0.275E-02 -.735E-02 -.639E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.011960 0.083196 -0.006819
3.61639 1.20186 7.19583 -0.066528 -0.048658 -0.008771
2.93617 0.85582 14.24604 -0.104156 -0.187302 0.088289
0.95336 3.86737 3.50655 -0.034975 0.006320 0.089403
0.88511 3.71588 10.83686 -0.159135 0.409249 -0.765982
3.39957 3.60760 5.35624 0.013173 0.015062 0.050248
3.33963 3.36139 12.56019 0.105778 0.152693 -0.057253
1.23036 6.14443 8.94875 -0.073970 -0.168807 0.113792
3.67381 6.07690 7.18436 -0.004268 0.010353 0.115613
3.26409 5.75810 14.43469 0.054808 0.029385 0.074119
1.08088 8.72505 3.43409 0.002339 -0.006718 0.091153
0.83505 8.52989 10.86021 0.312095 -0.198960 -0.130387
3.47900 8.48857 5.35309 -0.000148 -0.054656 0.080325
3.34685 8.17058 12.62435 0.047321 0.053528 -0.050854
6.06295 1.68164 9.06016 0.065875 -0.071130 -0.251363
8.44711 0.95776 7.22042 0.079316 -0.008345 -0.052353
7.88985 1.22038 14.47831 0.034100 0.013264 -0.057348
5.78885 3.58967 3.47989 0.010947 0.012832 0.063495
5.82152 4.13223 10.79981 -0.195423 0.906683 -0.256788
8.22723 3.38064 5.37634 0.033668 0.023076 0.086138
8.14997 3.45776 12.55983 -0.164633 -0.029255 -0.074044
6.13485 6.60862 9.02305 -0.038483 -0.091817 0.087559
8.50944 5.88563 7.14719 0.039738 0.037252 0.086650
7.97181 6.42736 15.28276 -0.033171 -0.039671 -0.174715
5.86005 8.46696 3.45793 0.007054 0.018605 0.086521
5.72428 9.00627 10.85230 0.309979 -0.681254 0.450815
8.32562 8.27961 5.30484 0.008438 -0.024412 0.098230
8.17111 8.35532 12.76979 -0.012249 -0.081249 0.000842
9.40081 3.78643 15.24929 -0.099399 0.061397 -0.009187
5.23329 2.19684 15.25165 0.006606 0.006454 -0.016186
5.53596 5.06493 16.51801 0.011138 0.057927 0.017326
0.67119 0.16173 2.42132 -0.004929 -0.013053 -0.037030
0.76780 0.29346 10.27278 -0.098123 -0.024616 0.004464
2.91128 2.35946 6.28834 0.000071 0.029812 -0.008769
2.92708 1.80074 12.90690 -0.001431 -0.151616 0.012694
1.47831 2.63152 2.52086 0.014541 0.003404 -0.045717
1.49556 2.70844 9.72226 -0.036343 -0.142533 -0.060941
4.04844 4.78404 6.27610 0.014332 -0.108242 -0.060138
3.43343 4.23304 13.93746 0.068231 0.024434 0.022126
4.50654 3.02370 4.31286 0.056863 -0.025192 -0.042204
4.34341 3.66693 11.26079 -0.506261 -0.701389 1.215101
2.14386 4.25717 4.55451 -0.071820 0.019082 -0.048357
1.90702 3.95531 12.03336 -0.023040 0.002553 -0.006303
2.57870 0.69806 8.34730 0.031633 -0.003294 -0.017386
1.45450 0.68805 14.91535 0.113303 0.116195 -0.010713
0.11021 1.42344 7.87481 -0.024472 0.020617 -0.016048
8.73390 2.26498 15.43929 0.011496 0.059775 0.007315
0.46855 5.08377 2.57039 0.014917 -0.003001 -0.021512
0.66453 5.14960 10.10374 -0.267025 0.131326 -0.376078
2.97805 7.24526 6.28421 -0.021146 0.085275 -0.065267
3.71169 6.69639 13.17022 0.037132 -0.177608 0.066130
1.58928 7.44464 2.49881 0.010623 -0.013961 -0.039265
1.37728 7.59736 9.65529 -0.047224 0.125086 0.041557
4.08337 9.68223 6.28579 0.017907 -0.052893 -0.029789
3.64350 9.18731 13.86049 -0.020874 0.123199 0.023896
4.61780 7.90053 4.34818 0.053190 0.008978 -0.037860
4.25961 8.49336 11.33067 0.251366 0.144566 -0.265981
2.24916 9.12422 4.50229 -0.065357 0.025698 -0.048190
1.79696 8.40100 12.17175 0.009300 0.024027 0.053512
2.67365 5.63953 8.39714 0.044407 0.020802 -0.059458
0.25361 6.27231 7.66067 -0.000496 0.049208 -0.064643
9.00221 5.25270 15.93893 -0.038178 0.055180 -0.075349
5.41072 9.63904 2.44869 0.023412 -0.014621 -0.031612
5.58200 0.79556 10.34351 0.074218 -0.050630 0.271471
7.93904 1.91280 6.00913 -0.027102 0.054240 -0.014953
7.62425 1.98036 13.04715 -0.004292 0.000425 0.043813
6.31234 2.32119 2.53686 -0.010661 -0.007044 -0.035002
6.39338 3.17739 9.61049 0.071153 -0.052719 0.217810
8.53974 4.34863 6.64330 -0.019930 -0.112674 -0.088841
8.97714 4.19349 13.72698 0.104319 0.049934 0.157617
9.47558 3.22251 4.35528 0.090652 -0.020095 -0.076150
9.19630 3.19497 11.41241 1.052661 -0.336537 -1.675947
6.95325 3.96298 4.55802 -0.068304 0.017128 -0.049316
6.85933 4.26253 12.05022 0.035049 -0.024489 0.024576
7.36775 0.96360 8.43014 -0.107726 0.029623 0.085921
6.47115 1.06238 15.30337 -0.044718 0.012749 -0.040554
4.92637 1.82554 7.91693 0.054788 0.017733 0.072888
3.79464 1.47928 15.50118 0.011845 -0.002547 -0.012234
5.37401 4.77851 2.47698 0.012167 0.009424 -0.046997
5.70209 5.65574 10.26315 -0.219158 0.040702 -0.332835
8.02405 6.79255 5.89061 -0.024608 0.080282 -0.065671
8.14361 7.01647 13.73222 0.140883 0.010219 0.091739
6.35244 7.18407 2.51896 0.015628 0.003343 -0.034962
6.29235 8.10836 9.62738 -0.018623 0.140583 -0.034034
8.64195 9.21814 6.59683 0.001727 -0.057267 -0.044561
8.57910 9.54876 13.94319 -0.003844 0.119984 0.000274
9.57290 8.14634 4.28435 0.098364 -0.006575 -0.073283
9.10077 8.08767 11.38626 -0.868381 0.468826 1.907094
7.05564 8.87635 4.48975 -0.085438 0.048590 -0.072884
6.72716 8.83524 12.16362 0.061090 0.039023 0.064452
7.53745 6.07474 8.42896 -0.022256 -0.008855 -0.009103
6.53832 5.67465 15.31499 0.042033 -0.126748 -0.056546
5.04257 6.65376 7.83014 -0.020092 0.022594 -0.070942
4.18707 5.83120 15.77843 0.102661 0.070699 0.177931
5.36448 3.42643 16.28816 0.120921 0.094041 -0.078780
5.24220 2.64423 13.65389 -0.064856 0.029251 0.118438
8.13865 7.63208 16.39152 0.003308 -0.129689 -0.115945
1.17797 3.58963 15.77517 0.078174 -0.050032 0.007291
1.77686 6.33273 14.80126 -0.032176 0.101890 -0.060120
6.57197 5.14926 17.86575 -0.244989 0.196464 -0.438218
4.29412 5.62789 18.07646 -0.500946 -0.665121 -0.321583
0.97890 1.10553 2.51757 -0.000874 -0.006737 0.006648
1.91994 2.91559 1.70414 0.005858 -0.010342 0.022375
0.90863 5.97807 2.57133 -0.003576 -0.013548 0.012066
2.02044 7.69333 1.66475 -0.000440 -0.009991 0.039930
5.74587 0.83143 2.53578 0.001008 -0.016865 -0.011247
6.68857 2.58671 1.68167 0.000372 -0.004097 0.026089
5.74850 5.70069 2.54215 0.005456 -0.010908 0.008227
6.74205 7.43679 1.66582 0.007913 -0.014630 0.033300
5.96130 2.21633 13.14160 0.107780 -0.004721 -0.100408
0.76028 0.14284 14.50079 -0.050491 -0.053130 -0.060105
7.54511 8.39456 16.28937 0.040909 0.030414 -0.005031
1.45404 2.64977 15.78591 0.058822 -0.004443 0.010744
1.26849 5.94296 15.53038 -0.002727 -0.084191 0.141143
7.52070 5.14281 17.63984 -0.067932 0.015590 0.025818
4.90468 6.07578 18.67710 0.245699 0.338678 0.387087
3.71602 6.24040 17.56272 0.178800 -0.000046 0.324862
-----------------------------------------------------------------------------------
total drift: 0.057657 0.031466 0.042221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2073436805 eV
energy without entropy= -846.3477546948 energy(sigma->0) = -846.25414735
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.606 0.932 0.478 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.983 0.508 2.117
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.974 0.508 2.102
14 0.625 0.992 0.522 2.139
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.223
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.938 0.461 2.018
25 0.629 0.982 0.501 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.980 0.518 2.116
28 0.600 0.890 0.430 1.920
29 0.624 0.958 0.475 2.057
30 0.624 0.965 0.485 2.073
31 0.591 0.873 0.427 1.892
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.006 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.239 3.007 0.006 4.252
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.236 2.991 0.006 4.233
52 1.238 2.971 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 2.984 0.007 4.232
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.944 0.006 4.191
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 2.997 0.007 4.244
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.231 3.006 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
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 4.236
82 1.230 2.967 0.005 4.201
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 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.239 2.954 0.006 4.199
89 1.233 2.994 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.242 2.972 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.238 2.969 0.005 4.212
95 1.230 2.987 0.005 4.221
96 1.245 2.981 0.010 4.237
97 1.245 2.950 0.011 4.205
98 1.246 2.958 0.011 4.215
99 1.242 2.963 0.010 4.216
100 1.245 2.943 0.010 4.199
101 1.249 2.965 0.015 4.228
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.153 0.006 0.000 0.159
116 0.153 0.006 0.000 0.160
117 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 108.10 239.21 16.06 363.38
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1071.887
User time (sec): 853.813
System time (sec): 218.074
Elapsed time (sec): 1072.434
Maximum memory used (kb): 947016.
Average memory used (kb): N/A
Minor page faults: 346739
Major page faults: 0
Voluntary context switches: 24778