./iterations/neb0_image07_iter67_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 20:57:01
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.595 0.614- 39 1.61 51 1.63 99 1.63 94 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.660 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.226 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.595 0.505 0.719- 95 1.64 92 1.66 100 1.67 101 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.187 0.552- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.352 0.440 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.372 0.688 0.560- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.868 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.542 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.202 0.557- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.430 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.654- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.825 0.719 0.588- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.588 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.606 0.673- 117 0.99 10 1.64
95 0.551 0.350 0.698- 30 1.61 31 1.64
96 0.540 0.278 0.585- 110 0.98 30 1.66
97 0.837 0.786 0.700- 112 0.97 24 1.64
98 0.120 0.369 0.673- 113 0.98 29 1.62
99 0.161 0.650 0.625- 114 0.98 10 1.63
100 0.721 0.466 0.764- 115 0.97 31 1.67
101 0.490 0.582 0.765- 116 0.98 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.230 0.563- 96 0.98
111 0.080 0.016 0.619- 45 0.98
112 0.772 0.861 0.697- 97 0.97
113 0.147 0.273 0.674- 98 0.98
114 0.112 0.615 0.658- 99 0.98
115 0.799 0.528 0.766- 100 0.97
116 0.529 0.583 0.804- 101 0.98
117 0.371 0.654 0.707- 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)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.302414910 0.089492340 0.609088450
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341383560 0.347541660 0.536650740
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.316584010 0.595050250 0.613562840
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340684920 0.841960420 0.538747350
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.809414750 0.124694690 0.617938180
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833763290 0.353800600 0.536196110
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812769950 0.660035960 0.654277810
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835530670 0.856085460 0.545675170
0.962911320 0.389069550 0.651044330
0.538628380 0.226482600 0.652766590
0.595308300 0.504528580 0.719018500
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.302957670 0.186745240 0.552111410
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.352038160 0.439981270 0.594553520
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193579670 0.406098380 0.513912710
0.262802610 0.072679470 0.356440280
0.150073710 0.072888640 0.637200970
0.009476160 0.147120430 0.336272340
0.897213110 0.231731000 0.658370070
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.372013170 0.688229310 0.560467860
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373958830 0.944930130 0.591603940
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181713530 0.867865990 0.519874570
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923879710 0.541783590 0.678779920
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780751730 0.201634470 0.556580100
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917920170 0.429823440 0.586126380
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702023530 0.437591360 0.514502650
0.754273190 0.099930330 0.359976310
0.664360590 0.108638000 0.653532430
0.503729170 0.188385610 0.338070050
0.390921290 0.152156670 0.662737610
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825137900 0.719319340 0.587580940
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.878763940 0.979107760 0.595105060
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688408830 0.907691120 0.519370750
0.771688900 0.624455430 0.359925960
0.663762190 0.588211370 0.664343780
0.515654500 0.683876040 0.334365410
0.405459960 0.606374770 0.672578890
0.550772350 0.350218210 0.697909510
0.540310570 0.277536880 0.585355520
0.837193600 0.786030010 0.699831030
0.120051540 0.369335800 0.672725840
0.160663530 0.649965910 0.624905100
0.721294200 0.466117640 0.764425360
0.489707100 0.582012070 0.765404590
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.611033150 0.230477010 0.562620110
0.080307850 0.015817490 0.618959440
0.771862850 0.861224060 0.697010060
0.147424120 0.272578480 0.673957470
0.112237450 0.615478490 0.658419430
0.799312120 0.527693400 0.765710810
0.528846390 0.582829790 0.803728930
0.371359820 0.654429110 0.706871030
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30241491 0.08949234 0.60908845
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34138356 0.34754166 0.53665074
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31658401 0.59505025 0.61356284
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34068492 0.84196042 0.53874735
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80941475 0.12469469 0.61793818
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83376329 0.35380060 0.53619611
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81276995 0.66003596 0.65427781
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83553067 0.85608546 0.54567517
0.96291132 0.38906955 0.65104433
0.53862838 0.22648260 0.65276659
0.59530830 0.50452858 0.71901850
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30295767 0.18674524 0.55211141
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35203816 0.43998127 0.59455352
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19357967 0.40609838 0.51391271
0.26280261 0.07267947 0.35644028
0.15007371 0.07288864 0.63720097
0.00947616 0.14712043 0.33627234
0.89721311 0.23173100 0.65837007
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37201317 0.68822931 0.56046786
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37395883 0.94493013 0.59160394
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18171353 0.86786599 0.51987457
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92387971 0.54178359 0.67877992
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78075173 0.20163447 0.55658010
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91792017 0.42982344 0.58612638
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70202353 0.43759136 0.51450265
0.75427319 0.09993033 0.35997631
0.66436059 0.10863800 0.65353243
0.50372917 0.18838561 0.33807005
0.39092129 0.15215667 0.66273761
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82513790 0.71931934 0.58758094
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87876394 0.97910776 0.59510506
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68840883 0.90769112 0.51937075
0.77168890 0.62445543 0.35992596
0.66376219 0.58821137 0.66434378
0.51565450 0.68387604 0.33436541
0.40545996 0.60637477 0.67257889
0.55077235 0.35021821 0.69790951
0.54031057 0.27753688 0.58535552
0.83719360 0.78603001 0.69983103
0.12005154 0.36933580 0.67272584
0.16066353 0.64996591 0.62490510
0.72129420 0.46611764 0.76442536
0.48970710 0.58201207 0.76540459
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61103315 0.23047701 0.56262011
0.08030785 0.01581749 0.61895944
0.77186285 0.86122406 0.69701006
0.14742412 0.27257848 0.67395747
0.11223745 0.61547849 0.65841943
0.79931212 0.52769340 0.76571081
0.52884639 0.58282979 0.80372893
0.37135982 0.65442911 0.70687103
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94682766 0.87204200 14.26952930
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32655065 3.38655715 12.57248181
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.08489590 5.79836005 14.37435388
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31974288 8.20433176 12.62160052
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88719634 1.21506496 14.47685794
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12445630 3.44754626 12.56183088
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91989048 6.43160161 15.32821116
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14167822 8.34197067 12.78390327
9.38291603 3.79121820 15.25245823
5.24856730 2.20691893 15.29280679
5.80087457 4.91628793 16.84493533
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95211648 1.81970538 12.93468944
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.43037248 4.28731829 13.92900961
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88630225 3.95715257 12.03978252
2.56083273 0.70821201 8.35056882
1.46236625 0.71025023 14.92814042
0.09233874 1.43358855 7.87808077
8.74273165 2.25806102 15.42408332
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.62501537 6.70632663 13.13046167
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64397451 9.20770156 13.85990779
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77067478 8.45676392 12.17945507
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00257954 5.27931267 15.90223876
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60789470 1.96479080 13.03938048
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94450787 4.18833714 13.73158127
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84074192 4.26403024 12.05360344
7.34987933 0.97375311 8.43340980
6.47374218 1.05860344 15.31074864
4.90849823 1.83568967 7.92019695
3.80926214 1.48266328 15.52640465
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04040774 7.00927783 13.76565824
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56295704 9.54073933 13.94193091
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70807593 8.84483273 12.16765173
7.51958358 6.08489354 8.43223021
6.46791118 5.73171982 15.56403349
5.02470246 6.66390697 7.83340583
3.95093160 5.90870980 15.75696301
5.36690203 3.41263831 16.35040067
5.26495909 2.70440817 13.71352181
8.15788234 7.65932795 16.39541742
1.16982062 3.59892622 15.76040571
1.56555685 6.33347582 14.64007671
7.02852150 4.54199944 17.90871272
4.77186269 5.67131185 17.93165381
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.95410254 2.24584174 13.18088390
0.78254539 0.15413068 14.50078369
7.52127861 8.39204283 16.32932864
1.43654780 2.65609193 15.78925994
1.09367763 5.99741936 15.42523971
7.78875308 5.14201335 17.93882783
5.15324846 5.67927998 18.82950418
3.61864892 6.37696667 16.56034829
--------------------------------------------------------------------------------------------------------
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 1355 (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) : 0.4238020E+04 (-0.2386335E+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 = 46048.70345612
-Hartree energ DENC = -76154.97558164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07848436
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01813675
eigenvalues EBANDS = -1928.82795359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.02018490 eV
energy without entropy = 4238.03832166 energy(sigma->0) = 4238.02623049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4666894E+04 (-0.4568777E+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 = 46048.70345612
-Hartree energ DENC = -76154.97558164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07848436
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01432896
eigenvalues EBANDS = -6595.75473600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.87413180 eV
energy without entropy = -428.88846076 energy(sigma->0) = -428.87890812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139203E+03 (-0.5117081E+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 = 46048.70345612
-Hartree energ DENC = -76154.97558164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07848436
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13399720
eigenvalues EBANDS = -7109.79467882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79440638 eV
energy without entropy = -942.92840358 energy(sigma->0) = -942.83907211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1224647E+02 (-0.1220143E+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 = 46048.70345612
-Hartree energ DENC = -76154.97558164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07848436
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14503231
eigenvalues EBANDS = -7122.05218169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04087414 eV
energy without entropy = -955.18590645 energy(sigma->0) = -955.08921824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3955381E+00 (-0.3950042E+00)
number of electron 560.0000213 magnetization
augmentation part 51.8907096 magnetization
Broyden mixing:
rms(total) = 0.81244E+01 rms(broyden)= 0.81187E+01
rms(prec ) = 0.84369E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -76154.97558164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07848436
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14293621
eigenvalues EBANDS = -7122.44562365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43641220 eV
energy without entropy = -955.57934841 energy(sigma->0) = -955.48405761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079353E+03 (-0.4707890E+02)
number of electron 560.0000186 magnetization
augmentation part 42.2561065 magnetization
Broyden mixing:
rms(total) = 0.37630E+01 rms(broyden)= 0.37606E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -77482.58879006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.89621575
PAW double counting = 45886.43141254 -45489.80087952
entropy T*S EENTRO = 0.09291653
eigenvalues EBANDS = -5746.95257562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.50107327 eV
energy without entropy = -847.59398980 energy(sigma->0) = -847.53204545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6678303E+00 (-0.1483668E+01)
number of electron 560.0000183 magnetization
augmentation part 41.5692897 magnetization
Broyden mixing:
rms(total) = 0.14806E+01 rms(broyden)= 0.14804E+01
rms(prec ) = 0.15097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2285 1.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -77700.83306736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.04300308
PAW double counting = 65449.06326771 -65052.12064413
entropy T*S EENTRO = 0.11529427
eigenvalues EBANDS = -5539.52172369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83324302 eV
energy without entropy = -846.94853729 energy(sigma->0) = -846.87167444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3034326E+00 (-0.1092899E+00)
number of electron 560.0000187 magnetization
augmentation part 41.7532938 magnetization
Broyden mixing:
rms(total) = 0.59432E+00 rms(broyden)= 0.59419E+00
rms(prec ) = 0.61440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
1.0780 1.0780 2.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -77812.80039562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15181155
PAW double counting = 75992.61640005 -75595.68038079
entropy T*S EENTRO = 0.08401570
eigenvalues EBANDS = -5431.32188846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52981044 eV
energy without entropy = -846.61382614 energy(sigma->0) = -846.55781567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.9290782E-01 (-0.6214238E-01)
number of electron 560.0000184 magnetization
augmentation part 41.7401058 magnetization
Broyden mixing:
rms(total) = 0.15421E+00 rms(broyden)= 0.15382E+00
rms(prec ) = 0.17263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
2.5370 1.1306 1.1306 0.6967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -77931.44104649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08011232
PAW double counting = 82755.62221796 -82359.14665638
entropy T*S EENTRO = 0.09452316
eigenvalues EBANDS = -5317.06668030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43690262 eV
energy without entropy = -846.53142578 energy(sigma->0) = -846.46841034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1270084E-01 (-0.3350731E-01)
number of electron 560.0000185 magnetization
augmentation part 41.6997635 magnetization
Broyden mixing:
rms(total) = 0.14751E+00 rms(broyden)= 0.14678E+00
rms(prec ) = 0.17012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
2.5333 1.1512 1.1512 0.7448 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -77965.01536470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33170150
PAW double counting = 83473.78840903 -83077.41811669
entropy T*S EENTRO = 0.11632867
eigenvalues EBANDS = -5284.64778669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42420177 eV
energy without entropy = -846.54053044 energy(sigma->0) = -846.46297800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.2789666E-01 (-0.5540949E-02)
number of electron 560.0000184 magnetization
augmentation part 41.6827020 magnetization
Broyden mixing:
rms(total) = 0.91772E-01 rms(broyden)= 0.91471E-01
rms(prec ) = 0.10152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.5383 1.4772 1.0382 0.7939 0.7939 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -77971.78550443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43865064
PAW double counting = 83311.88469084 -82915.50465414
entropy T*S EENTRO = 0.12421255
eigenvalues EBANDS = -5277.97432769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39630512 eV
energy without entropy = -846.52051767 energy(sigma->0) = -846.43770930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.4473340E-02 (-0.1159536E-01)
number of electron 560.0000185 magnetization
augmentation part 41.6724961 magnetization
Broyden mixing:
rms(total) = 0.14455E+00 rms(broyden)= 0.14393E+00
rms(prec ) = 0.16524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
2.5745 1.5644 1.0391 0.8831 0.8831 0.2859 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -77985.81917455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62470937
PAW double counting = 82908.21944085 -82511.77954880
entropy T*S EENTRO = 0.12610443
eigenvalues EBANDS = -5264.19293687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40077846 eV
energy without entropy = -846.52688289 energy(sigma->0) = -846.44281327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) : 0.1064620E-01 (-0.1947607E-02)
number of electron 560.0000184 magnetization
augmentation part 41.6731104 magnetization
Broyden mixing:
rms(total) = 0.84182E-01 rms(broyden)= 0.83071E-01
rms(prec ) = 0.96089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
2.5817 1.9331 0.9811 0.9811 0.6488 0.6488 0.3040 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -77994.75510040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69124644
PAW double counting = 82839.15542022 -82442.69123580
entropy T*S EENTRO = 0.14035705
eigenvalues EBANDS = -5255.35144688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39013226 eV
energy without entropy = -846.53048931 energy(sigma->0) = -846.43691794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.6586557E-02 (-0.3778475E-02)
number of electron 560.0000184 magnetization
augmentation part 41.6709248 magnetization
Broyden mixing:
rms(total) = 0.35074E-01 rms(broyden)= 0.34751E-01
rms(prec ) = 0.44891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
2.5651 2.3285 1.0210 1.0210 0.8422 0.8422 0.5512 0.2673 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78003.14652428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77136161
PAW double counting = 82622.64253567 -82226.14277979
entropy T*S EENTRO = 0.13721998
eigenvalues EBANDS = -5247.06598602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38354570 eV
energy without entropy = -846.52076569 energy(sigma->0) = -846.42928570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.2018670E-02 (-0.6363352E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6763028 magnetization
Broyden mixing:
rms(total) = 0.22941E-01 rms(broyden)= 0.22919E-01
rms(prec ) = 0.32136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
2.5588 2.5588 1.1030 1.1030 0.8633 0.8079 0.8079 0.5444 0.2758 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78015.47414076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80350711
PAW double counting = 82438.89253631 -82042.34288546
entropy T*S EENTRO = 0.14040930
eigenvalues EBANDS = -5234.82158064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38152703 eV
energy without entropy = -846.52193634 energy(sigma->0) = -846.42833013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.2430957E-04 (-0.4907618E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6783709 magnetization
Broyden mixing:
rms(total) = 0.15905E-01 rms(broyden)= 0.15774E-01
rms(prec ) = 0.22863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0835
2.6345 2.6345 1.0964 1.0964 1.0966 1.0966 0.6610 0.6610 0.4433 0.2757
0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78024.84019272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83981030
PAW double counting = 82380.11192909 -81983.54355946
entropy T*S EENTRO = 0.14271581
eigenvalues EBANDS = -5225.51283286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38150272 eV
energy without entropy = -846.52421854 energy(sigma->0) = -846.42907466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.1582772E-02 (-0.4912899E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6770265 magnetization
Broyden mixing:
rms(total) = 0.24239E-01 rms(broyden)= 0.24126E-01
rms(prec ) = 0.30999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
3.0069 2.5240 1.4797 1.0351 1.0351 1.0980 0.9651 0.6038 0.6038 0.4056
0.2763 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78032.55586071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87857841
PAW double counting = 82364.40742613 -81967.83372403
entropy T*S EENTRO = 0.14311118
eigenvalues EBANDS = -5217.84324358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38308550 eV
energy without entropy = -846.52619667 energy(sigma->0) = -846.43078922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.2340330E-02 (-0.8751690E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6773128 magnetization
Broyden mixing:
rms(total) = 0.23502E-01 rms(broyden)= 0.23254E-01
rms(prec ) = 0.28681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
3.3591 2.4765 2.2761 1.0916 1.0916 1.0427 1.0427 0.6657 0.6657 0.5093
0.2225 0.2775 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78040.82509569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90783330
PAW double counting = 82376.20418602 -81979.62080231
entropy T*S EENTRO = 0.14612060
eigenvalues EBANDS = -5209.61829486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38542583 eV
energy without entropy = -846.53154643 energy(sigma->0) = -846.43413269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3346259E-02 (-0.1710706E-03)
number of electron 560.0000184 magnetization
augmentation part 41.6773923 magnetization
Broyden mixing:
rms(total) = 0.11577E-01 rms(broyden)= 0.11555E-01
rms(prec ) = 0.13947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
4.0337 2.5171 2.5171 1.1231 1.1231 1.0566 1.0566 0.7396 0.7396 0.5548
0.5548 0.2225 0.2771 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78048.87680003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92904559
PAW double counting = 82409.47853489 -82012.89277142
entropy T*S EENTRO = 0.14662455
eigenvalues EBANDS = -5201.59403278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38877209 eV
energy without entropy = -846.53539663 energy(sigma->0) = -846.43764693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2333019E-02 (-0.6910730E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6769111 magnetization
Broyden mixing:
rms(total) = 0.85479E-02 rms(broyden)= 0.85416E-02
rms(prec ) = 0.10293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
4.5144 2.6450 2.3645 1.1819 1.1819 1.0944 1.0944 1.0420 0.6992 0.6992
0.5954 0.5228 0.2225 0.2772 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78052.89357302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93929586
PAW double counting = 82421.43907270 -82024.85512124
entropy T*S EENTRO = 0.14690512
eigenvalues EBANDS = -5197.58831164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39110510 eV
energy without entropy = -846.53801023 energy(sigma->0) = -846.44007348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.1721533E-02 (-0.9240574E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6762517 magnetization
Broyden mixing:
rms(total) = 0.92968E-02 rms(broyden)= 0.91947E-02
rms(prec ) = 0.10974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
5.3628 2.7366 2.2075 2.2075 1.0589 1.0589 1.0697 1.0697 0.7749 0.7749
0.6701 0.6701 0.5126 0.2225 0.2772 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78055.31178723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94577222
PAW double counting = 82420.26392620 -82023.68230269
entropy T*S EENTRO = 0.14636187
eigenvalues EBANDS = -5195.17542412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39282664 eV
energy without entropy = -846.53918851 energy(sigma->0) = -846.44161393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1153688E-02 (-0.1969857E-04)
number of electron 560.0000184 magnetization
augmentation part 41.6757351 magnetization
Broyden mixing:
rms(total) = 0.65041E-02 rms(broyden)= 0.65019E-02
rms(prec ) = 0.75709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
5.5135 2.7788 2.2873 2.2873 1.1503 1.1503 1.0673 1.0673 0.8823 0.8823
0.6668 0.6668 0.5650 0.5313 0.2225 0.2772 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78057.14757486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94980854
PAW double counting = 82424.86742574 -82028.28780244
entropy T*S EENTRO = 0.14640146
eigenvalues EBANDS = -5193.34286587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39398033 eV
energy without entropy = -846.54038178 energy(sigma->0) = -846.44278081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.3074147E-03 (-0.6125130E-05)
number of electron 560.0000184 magnetization
augmentation part 41.6757878 magnetization
Broyden mixing:
rms(total) = 0.38150E-02 rms(broyden)= 0.38090E-02
rms(prec ) = 0.45112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
5.9574 2.9806 2.4663 2.0123 1.2042 1.2042 0.9462 0.9462 1.0370 1.0370
0.7031 0.7031 0.7625 0.7625 0.5153 0.2225 0.2772 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78057.52140390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94898837
PAW double counting = 82424.71651677 -82028.13699401
entropy T*S EENTRO = 0.14645513
eigenvalues EBANDS = -5192.96847721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39428774 eV
energy without entropy = -846.54074287 energy(sigma->0) = -846.44310612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.3380294E-03 (-0.4948731E-05)
number of electron 560.0000184 magnetization
augmentation part 41.6759739 magnetization
Broyden mixing:
rms(total) = 0.11258E-02 rms(broyden)= 0.10676E-02
rms(prec ) = 0.12906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
7.1920 2.9972 2.5226 2.0148 1.3698 1.3698 1.1722 1.1722 1.0729 0.9274
0.9274 0.8628 0.6823 0.6823 0.6466 0.5168 0.2225 0.2772 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78057.86631313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94640138
PAW double counting = 82429.49724748 -82032.91814622
entropy T*S EENTRO = 0.14657398
eigenvalues EBANDS = -5192.62101636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39462577 eV
energy without entropy = -846.54119974 energy(sigma->0) = -846.44348376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.2198157E-03 (-0.1948750E-05)
number of electron 560.0000184 magnetization
augmentation part 41.6761908 magnetization
Broyden mixing:
rms(total) = 0.72328E-03 rms(broyden)= 0.71857E-03
rms(prec ) = 0.83658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
7.2711 3.0683 2.5235 2.2123 1.3601 1.3601 1.2290 1.1413 1.1413 0.9744
0.9744 0.6989 0.6989 0.7860 0.7860 0.6633 0.5161 0.2225 0.2772 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78058.16749936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94537770
PAW double counting = 82427.64585722 -82031.06614601
entropy T*S EENTRO = 0.14653486
eigenvalues EBANDS = -5192.31959711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39484559 eV
energy without entropy = -846.54138045 energy(sigma->0) = -846.44369054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6010184E-04 (-0.5626486E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6761912 magnetization
Broyden mixing:
rms(total) = 0.47130E-03 rms(broyden)= 0.47108E-03
rms(prec ) = 0.56593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
7.5048 3.1790 2.5294 2.3124 1.7954 1.3366 1.3366 1.0363 1.0363 1.0777
1.0777 0.8580 0.8580 0.6837 0.6837 0.7719 0.6686 0.5165 0.2225 0.2772
0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78058.21285891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94598733
PAW double counting = 82426.89143470 -82030.31169284
entropy T*S EENTRO = 0.14651296
eigenvalues EBANDS = -5192.27491604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39490569 eV
energy without entropy = -846.54141865 energy(sigma->0) = -846.44374334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5848754E-04 (-0.3802578E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6761483 magnetization
Broyden mixing:
rms(total) = 0.45064E-03 rms(broyden)= 0.45010E-03
rms(prec ) = 0.53236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
7.8602 3.7132 2.7336 2.3235 2.1180 1.4273 1.4273 1.0533 1.0533 1.0497
1.0497 0.9759 0.9759 0.7632 0.7632 0.6890 0.6890 0.6404 0.5166 0.2225
0.2772 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78058.25364542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94658130
PAW double counting = 82426.28793761 -82029.70814463
entropy T*S EENTRO = 0.14648593
eigenvalues EBANDS = -5192.23480608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39496417 eV
energy without entropy = -846.54145010 energy(sigma->0) = -846.44379282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2577444E-04 (-0.2169085E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6761458 magnetization
Broyden mixing:
rms(total) = 0.40672E-03 rms(broyden)= 0.40660E-03
rms(prec ) = 0.47417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
7.9237 3.9302 2.7050 2.2227 2.1526 1.4734 1.4734 1.1827 1.1827 1.0699
1.0699 0.9698 0.9698 0.8373 0.8373 0.6845 0.6845 0.7197 0.6800 0.5165
0.2225 0.2772 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78058.26037295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94654626
PAW double counting = 82426.13645068 -82029.55654762
entropy T*S EENTRO = 0.14644645
eigenvalues EBANDS = -5192.22813988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39498995 eV
energy without entropy = -846.54143640 energy(sigma->0) = -846.44380543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.5243724E-05 (-0.1432965E-06)
number of electron 560.0000184 magnetization
augmentation part 41.6761458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46048.70345612
-Hartree energ DENC = -78058.24289723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94634430
PAW double counting = 82426.19637541 -82029.61643191
entropy T*S EENTRO = 0.14641202
eigenvalues EBANDS = -5192.24542491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39499519 eV
energy without entropy = -846.54140722 energy(sigma->0) = -846.44379920
--------------------------------------------------------------------------------------------------------
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 -90.0928 2 -90.1072 3 -90.1334 4 -89.9172 5 -89.9290
6 -90.1014 7 -90.2371 8 -90.0368 9 -90.0549 10 -89.7159
11 -89.9168 12 -90.2139 13 -90.0982 14 -90.0579 15 -90.2106
16 -90.0720 17 -90.9693 18 -89.9205 19 -90.1595 20 -90.0730
21 -90.2430 22 -89.9931 23 -89.9929 24 -90.5101 25 -89.9218
26 -90.3167 27 -90.0843 28 -91.0917 29 -90.6245 30 -90.4551
31 -90.3001 32 -75.4718 33 -76.0831 34 -75.9821 35 -76.0435
36 -76.4642 37 -75.9446 38 -75.9728 39 -75.5749 40 -75.9842
41 -76.0750 42 -76.0051 43 -75.7055 44 -75.9730 45 -76.2200
46 -75.9537 47 -76.5372 48 -75.4536 49 -75.9136 50 -75.9317
51 -75.9058 52 -76.4511 53 -76.0617 54 -75.9924 55 -76.1223
56 -75.9905 57 -76.0893 58 -76.0004 59 -76.1691 60 -75.9308
61 -75.9075 62 -76.3706 63 -75.4608 64 -76.2540 65 -75.9477
66 -76.6959 67 -76.4961 68 -76.1841 69 -75.9476 70 -76.3724
71 -76.0061 72 -76.1817 73 -75.9986 74 -76.2950 75 -76.0097
76 -76.5023 77 -76.0568 78 -76.1718 79 -75.4576 80 -75.8457
81 -75.9265 82 -76.3388 83 -76.5018 84 -75.9684 85 -75.9800
86 -76.6927 87 -76.0154 88 -76.3083 89 -76.0112 90 -76.2221
91 -75.9371 92 -75.9762 93 -75.9453 94 -76.0972 95 -76.2652
96 -76.2635 97 -76.1588 98 -76.1870 99 -75.7633 100 -75.7422
101 -76.0846 102 -38.9507 103 -40.6938 104 -38.9638 105 -40.6739
106 -38.9330 107 -40.7192 108 -38.9505 109 -40.7272 110 -40.2194
111 -40.2183 112 -40.4429 113 -40.0597 114 -39.9020 115 -40.0777
116 -40.2309 117 -39.9638
E-fermi : -2.3025 XC(G=0): -6.1297 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1869 2.00000
2 -21.6781 2.00000
3 -21.6291 2.00000
4 -21.5201 2.00000
5 -21.4956 2.00000
6 -21.3785 2.00000
7 -21.3676 2.00000
8 -21.3424 2.00000
9 -21.3105 2.00000
10 -21.2789 2.00000
11 -21.2633 2.00000
12 -21.2476 2.00000
13 -21.2004 2.00000
14 -21.1040 2.00000
15 -21.0747 2.00000
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22 -20.7600 2.00000
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26 -20.5100 2.00000
27 -20.4448 2.00000
28 -20.4104 2.00000
29 -20.3432 2.00000
30 -20.3202 2.00000
31 -20.3051 2.00000
32 -20.2717 2.00000
33 -20.2642 2.00000
34 -20.1951 2.00000
35 -20.1710 2.00000
36 -20.1131 2.00000
37 -20.0982 2.00000
38 -20.0703 2.00000
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55 -19.6735 2.00000
56 -19.6622 2.00000
57 -19.6569 2.00000
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60 -19.6307 2.00000
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63 -19.6112 2.00000
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66 -19.5652 2.00000
67 -19.5566 2.00000
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91 -9.5534 2.00000
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94 -8.8952 2.00000
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98 -8.7358 2.00000
99 -8.6971 2.00000
100 -8.6181 2.00000
101 -8.5542 2.00000
102 -8.5061 2.00000
103 -8.4456 2.00000
104 -8.3144 2.00000
105 -8.2908 2.00000
106 -8.2441 2.00000
107 -8.1695 2.00000
108 -8.1183 2.00000
109 -8.0177 2.00000
110 -8.0110 2.00000
111 -7.9944 2.00000
112 -7.9829 2.00000
113 -7.8978 2.00000
114 -7.8766 2.00000
115 -7.8710 2.00000
116 -7.8147 2.00000
117 -7.8112 2.00000
118 -7.7959 2.00000
119 -7.7437 2.00000
120 -7.7085 2.00000
121 -7.6839 2.00000
122 -7.6501 2.00000
123 -7.6336 2.00000
124 -7.5988 2.00000
125 -7.5775 2.00000
126 -7.5304 2.00000
127 -7.5097 2.00000
128 -7.4788 2.00000
129 -7.4699 2.00000
130 -7.4564 2.00000
131 -7.3926 2.00000
132 -7.3813 2.00000
133 -7.3349 2.00000
134 -7.3286 2.00000
135 -7.3187 2.00000
136 -7.2295 2.00000
137 -7.1839 2.00000
138 -7.1687 2.00000
139 -6.9919 2.00000
140 -6.9231 2.00000
141 -6.7315 2.00000
142 -6.3412 2.00000
143 -6.0447 2.00000
144 -5.8453 2.00000
145 -5.7341 2.00000
146 -5.6955 2.00000
147 -5.6562 2.00000
148 -5.5758 2.00000
149 -5.5045 2.00000
150 -5.4662 2.00000
151 -5.4233 2.00000
152 -5.3992 2.00000
153 -5.3727 2.00000
154 -5.3412 2.00000
155 -5.3243 2.00000
156 -5.2832 2.00000
157 -5.2734 2.00000
158 -5.2594 2.00000
159 -5.2403 2.00000
160 -5.2288 2.00000
161 -5.1986 2.00000
162 -5.1761 2.00000
163 -5.1371 2.00000
164 -5.1179 2.00000
165 -5.1006 2.00000
166 -5.0967 2.00000
167 -5.0808 2.00000
168 -4.9998 2.00000
169 -4.9858 2.00000
170 -4.9509 2.00000
171 -4.9152 2.00000
172 -4.8956 2.00000
173 -4.8790 2.00000
174 -4.8330 2.00000
175 -4.8195 2.00000
176 -4.8100 2.00000
177 -4.7780 2.00000
178 -4.7503 2.00000
179 -4.7021 2.00000
180 -4.6921 2.00000
181 -4.6623 2.00000
182 -4.6396 2.00000
183 -4.6358 2.00000
184 -4.6049 2.00000
185 -4.5793 2.00000
186 -4.5624 2.00000
187 -4.5492 2.00000
188 -4.5328 2.00000
189 -4.5262 2.00000
190 -4.5097 2.00000
191 -4.4851 2.00000
192 -4.4382 2.00000
193 -4.4242 2.00000
194 -4.4058 2.00000
195 -4.3890 2.00000
196 -4.3792 2.00000
197 -4.3433 2.00000
198 -4.3339 2.00000
199 -4.3191 2.00000
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201 -4.2393 2.00000
202 -4.2105 2.00000
203 -4.1827 2.00000
204 -4.1538 2.00000
205 -4.1318 2.00000
206 -4.1253 2.00000
207 -4.1094 2.00000
208 -4.0737 2.00000
209 -4.0666 2.00000
210 -4.0523 2.00000
211 -4.0359 2.00000
212 -4.0126 2.00000
213 -3.9678 2.00000
214 -3.9365 2.00000
215 -3.8946 2.00000
216 -3.8646 2.00000
217 -3.8618 2.00000
218 -3.8022 2.00000
219 -3.7919 2.00000
220 -3.7646 2.00000
221 -3.7609 2.00000
222 -3.7541 2.00000
223 -3.7409 2.00000
224 -3.6855 2.00000
225 -3.6631 2.00000
226 -3.6361 2.00000
227 -3.6149 2.00000
228 -3.6022 2.00000
229 -3.5915 2.00000
230 -3.5725 2.00000
231 -3.5527 2.00000
232 -3.5402 2.00000
233 -3.5246 2.00000
234 -3.5127 2.00000
235 -3.4661 2.00000
236 -3.4307 2.00000
237 -3.4104 2.00000
238 -3.3946 2.00000
239 -3.3827 2.00000
240 -3.3600 2.00000
241 -3.3571 2.00000
242 -3.3181 2.00000
243 -3.2919 2.00000
244 -3.2745 2.00000
245 -3.2500 2.00000
246 -3.2145 2.00000
247 -3.1804 2.00000
248 -3.1664 2.00000
249 -3.1486 2.00000
250 -3.1443 2.00000
251 -3.1146 2.00000
252 -3.1041 2.00000
253 -3.0768 2.00000
254 -3.0653 2.00000
255 -3.0374 2.00000
256 -2.9999 2.00001
257 -2.9878 2.00001
258 -2.9565 2.00004
259 -2.9532 2.00004
260 -2.9330 2.00008
261 -2.9303 2.00008
262 -2.8989 2.00021
263 -2.8765 2.00038
264 -2.8592 2.00059
265 -2.8396 2.00097
266 -2.8235 2.00143
267 -2.7576 2.00594
268 -2.7341 2.00928
269 -2.7051 2.01532
270 -2.6525 2.03282
271 -2.6462 2.03547
272 -2.5946 2.05873
273 -2.5509 2.07082
274 -2.5433 2.07078
275 -2.5028 2.05063
276 -2.4856 2.02807
277 -2.4557 1.96166
278 -2.4507 1.94690
279 -2.4082 1.77092
280 -2.3919 1.67924
281 2.6651 -0.00000
282 3.1174 0.00000
283 3.6581 0.00000
284 4.0370 0.00000
285 4.3742 0.00000
286 4.3984 0.00000
287 4.4760 0.00000
288 4.5738 0.00000
289 4.6430 0.00000
290 4.8404 0.00000
291 4.9537 0.00000
292 5.0420 0.00000
293 5.1086 0.00000
294 5.2974 0.00000
295 5.3042 0.00000
296 5.3833 0.00000
297 5.4081 0.00000
298 5.4468 0.00000
299 5.5364 0.00000
300 5.5453 0.00000
301 5.5870 0.00000
302 5.7009 0.00000
303 5.7784 0.00000
304 5.8456 0.00000
305 5.8551 0.00000
306 5.9492 0.00000
307 6.0320 0.00000
308 6.0988 0.00000
309 6.1621 0.00000
310 6.2257 0.00000
311 6.2451 0.00000
312 6.2841 0.00000
313 6.3578 0.00000
314 6.3707 0.00000
315 6.4154 0.00000
316 6.4583 0.00000
317 6.4841 0.00000
318 6.5008 0.00000
319 6.5610 0.00000
320 6.5651 0.00000
321 6.6126 0.00000
322 6.6149 0.00000
323 6.6511 0.00000
324 6.6899 0.00000
325 6.7046 0.00000
326 6.7554 0.00000
327 6.8003 0.00000
328 6.8032 0.00000
329 6.8704 0.00000
330 6.8929 0.00000
331 6.9283 0.00000
332 6.9404 0.00000
333 6.9516 0.00000
334 7.0097 0.00000
335 7.0391 0.00000
336 7.0556 0.00000
337 7.1012 0.00000
338 7.1123 0.00000
339 7.1662 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1664 2.00000
2 -21.7313 2.00000
3 -21.5762 2.00000
4 -21.5245 2.00000
5 -21.4530 2.00000
6 -21.4493 2.00000
7 -21.3971 2.00000
8 -21.3315 2.00000
9 -21.2725 2.00000
10 -21.2529 2.00000
11 -21.2282 2.00000
12 -21.2035 2.00000
13 -21.1614 2.00000
14 -21.1417 2.00000
15 -21.1310 2.00000
16 -21.1169 2.00000
17 -21.0424 2.00000
18 -21.0038 2.00000
19 -20.8134 2.00000
20 -20.7668 2.00000
21 -20.7340 2.00000
22 -20.7206 2.00000
23 -20.6629 2.00000
24 -20.6153 2.00000
25 -20.5006 2.00000
26 -20.4726 2.00000
27 -20.4518 2.00000
28 -20.4304 2.00000
29 -20.4176 2.00000
30 -20.3735 2.00000
31 -20.2703 2.00000
32 -20.2380 2.00000
33 -20.2175 2.00000
34 -20.1715 2.00000
35 -20.1491 2.00000
36 -20.1473 2.00000
37 -20.1268 2.00000
38 -20.0647 2.00000
39 -20.0360 2.00000
40 -20.0263 2.00000
41 -19.9703 2.00000
42 -19.9359 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 57496.77104 57446.83036-68895.08662 12.44492 309.54921 -148.22019
Hartree 67599.55105 67219.93747-56761.24089 34.03877 302.84326 -42.30090
E(xc) -2611.11954 -2609.41377 -2610.83783 0.80017 -0.14327 -0.35426
Local ************************117765.50160 -22.26709 -615.09387 148.30048
n-local -803.43183 -794.92481 -779.22070 -9.03542 -0.71367 -4.10712
augment 336.98156 331.31352 328.86590 -0.38576 0.27991 3.10295
Kinetic 10558.03024 10466.81002 10426.65728 -7.93898 3.29254 46.67997
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8161188 -25.1756955 -41.7640623 7.6566146 0.0141122 3.1009283
in kB -11.3914273 -18.1325841 -30.0802166 5.5146126 0.0101642 2.2334177
external PRESSURE = -19.8680760 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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-.143E+02 0.113E+03 -.345E+03 0.404E+01 -.128E+03 0.326E+03 0.103E+02 0.150E+02 0.189E+02 -.157E-03 -.218E-03 -.506E-03
-.574E+02 0.824E+02 0.856E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.218E-03 -.467E-03 0.831E-03
-.786E+02 -.451E+02 0.115E+03 0.966E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.395E-03 -.131E-03 -.783E-03
-.327E+02 0.437E+02 0.344E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.377E-03 -.213E-03 -.368E-03
-.646E+02 -.106E+03 -.488E+03 0.740E+02 0.130E+03 0.482E+03 -.939E+01 -.240E+02 0.591E+01 -.308E-03 -.349E-03 -.358E-03
-.253E-01 0.700E+02 0.696E+03 0.444E+00 -.869E+02 -.700E+03 -.327E+00 0.168E+02 0.342E+01 0.418E-03 -.318E-03 -.378E-04
0.105E+02 0.631E+02 -.127E+03 -.148E+02 -.789E+02 0.113E+03 0.539E+01 0.154E+02 0.123E+02 -.603E-03 -.248E-03 -.470E-03
0.552E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.275E+01 -.197E+02 -.511E+01 -.660E-03 -.227E-03 0.258E-03
-.713E+01 -.146E+03 -.323E+03 0.100E+00 0.168E+03 0.337E+03 0.705E+01 -.213E+02 -.136E+02 -.133E-04 -.103E-03 -.758E-03
-.311E+02 0.590E+02 0.146E+03 0.362E+02 -.742E+02 -.134E+03 -.527E+01 0.152E+02 -.119E+02 -.741E-03 -.505E-04 -.421E-03
0.154E+02 0.213E+03 -.903E+03 -.217E+02 -.235E+03 0.919E+03 0.624E+01 0.224E+02 -.158E+02 0.165E-03 -.716E-04 -.209E-03
-.149E+02 -.616E+02 0.290E+03 0.183E+02 0.779E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.191E-03 -.300E-04 -.776E-03
0.767E+02 0.126E+03 -.991E+03 -.892E+02 -.128E+03 0.102E+04 0.125E+02 0.293E+01 -.287E+02 0.129E-03 0.522E-04 0.307E-03
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.207E-03 -.253E-03 0.158E-02
0.443E+02 -.581E+02 -.112E+03 -.554E+02 0.703E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 0.133E-05 0.109E-03 -.905E-03
0.624E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.483E-03 0.340E-03 -.338E-03
-.137E+01 0.603E+01 -.490E+03 0.115E+01 -.211E+02 0.480E+03 0.244E+00 0.150E+02 0.103E+02 -.360E-03 0.313E-03 -.512E-03
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.231E-03 0.683E-03 0.117E-02
-.612E+02 -.365E+02 0.804E+02 0.763E+02 0.485E+02 -.933E+02 -.151E+02 -.119E+02 0.129E+02 -.488E-03 0.208E-03 -.728E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.136E+02 -.271E-03 0.706E-04 -.565E-03
-.103E+03 0.589E+02 -.648E+03 0.120E+03 -.671E+02 0.656E+03 -.172E+02 0.821E+01 -.810E+01 -.379E-03 0.207E-03 -.439E-03
0.447E+01 0.491E+02 0.702E+03 -.454E+01 -.641E+02 -.705E+03 0.155E+00 0.151E+02 0.361E+01 0.500E-03 0.514E-03 -.220E-03
0.486E+02 0.626E+02 -.184E+03 -.630E+02 -.759E+02 0.169E+03 0.133E+02 0.136E+02 0.173E+02 -.552E-03 0.292E-03 -.450E-03
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.536E-03 0.210E-03 0.406E-04
0.245E+02 0.157E+02 -.389E+03 -.345E+02 -.930E+01 0.401E+03 0.101E+02 -.645E+01 -.122E+02 -.982E-05 0.154E-03 -.684E-03
-.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.112E+03 -.968E+01 0.739E+01 -.145E+02 -.873E-03 0.436E-04 -.379E-03
0.581E+02 -.116E+03 -.646E+03 -.758E+02 0.117E+03 0.626E+03 0.177E+02 -.126E+01 0.195E+02 0.213E-03 0.344E-03 -.689E-03
-.236E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.112E+02 -.319E-03 0.215E-03 -.743E-03
0.445E+02 -.138E+03 -.820E+03 -.182E+02 0.124E+03 0.816E+03 -.266E+02 0.141E+02 0.432E+01 -.939E-04 -.118E-03 0.894E-05
0.564E+02 0.102E+03 -.912E+03 -.628E+02 -.106E+03 0.925E+03 0.636E+01 0.362E+01 -.134E+02 -.406E-03 -.860E-03 0.192E-03
0.834E-01 -.115E+02 -.498E+03 -.203E+02 0.370E+02 0.490E+03 0.202E+02 -.255E+02 0.781E+01 0.369E-03 -.141E-03 -.488E-03
-.910E+02 -.169E+03 -.942E+03 0.122E+03 0.164E+03 0.967E+03 -.306E+02 0.499E+01 -.244E+02 -.146E-03 0.333E-03 -.129E-03
-.102E+03 0.852E+01 -.922E+03 0.124E+03 0.227E+02 0.932E+03 -.219E+02 -.313E+02 -.102E+02 -.110E-03 -.364E-03 0.753E-03
0.837E+02 -.154E+03 -.693E+03 -.964E+02 0.178E+03 0.668E+03 0.126E+02 -.240E+02 0.258E+02 -.763E-04 -.152E-03 0.533E-04
-.109E+03 0.916E+02 -.917E+03 0.101E+03 -.124E+03 0.936E+03 0.814E+01 0.321E+02 -.179E+02 0.254E-03 -.911E-03 0.105E-02
0.158E+03 -.126E+03 -.863E+03 -.191E+03 0.138E+03 0.849E+03 0.327E+02 -.123E+02 0.146E+02 -.682E-03 -.324E-03 0.671E-03
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.173E-04 -.280E-03 0.300E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.404E-04 -.139E-03 0.143E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.376E-04 0.173E-04 0.142E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.551E-04 0.146E-03 0.159E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.602E-04 -.101E-03 0.139E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.106E-04 -.115E-03 0.150E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.577E-04 -.924E-05 0.229E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.743E-05 0.114E-03 0.200E-03
-.302E+02 0.427E+02 -.297E+02 0.356E+02 -.462E+02 0.253E+02 -.537E+01 0.353E+01 0.442E+01 0.372E-04 -.314E-04 -.115E-03
0.464E+02 0.544E+02 -.945E+02 -.523E+02 -.591E+02 0.911E+02 0.581E+01 0.465E+01 0.338E+01 -.600E-04 0.395E-04 -.418E-04
0.510E+02 -.746E+02 -.147E+03 -.563E+02 0.809E+02 0.147E+03 0.529E+01 -.633E+01 0.339E+00 0.205E-04 0.323E-04 -.107E-04
-.255E+02 0.754E+02 -.160E+03 0.279E+02 -.831E+02 0.161E+03 -.239E+01 0.775E+01 -.353E+00 -.202E-04 0.564E-06 0.116E-03
0.262E+02 -.345E+01 -.197E+03 -.304E+02 0.798E+00 0.204E+03 0.414E+01 0.267E+01 -.652E+01 -.166E-04 -.473E-04 0.573E-04
-.803E+02 -.495E+02 -.154E+03 0.871E+02 0.546E+02 0.154E+03 -.670E+01 -.502E+01 -.407E+00 0.338E-03 0.105E-03 0.148E-03
-.142E+02 -.167E+02 -.195E+03 0.172E+02 0.167E+02 0.202E+03 -.304E+01 -.158E+00 -.762E+01 -.908E-04 -.476E-04 0.221E-03
0.482E+02 -.674E+02 -.201E+03 -.504E+02 0.707E+02 0.207E+03 0.243E+01 -.364E+01 -.660E+01 -.742E-04 0.120E-04 0.113E-03
-----------------------------------------------------------------------------------------------
-.940E+02 -.791E+02 0.530E+02 0.583E-12 -.426E-13 -.131E-11 0.941E+02 0.791E+02 -.529E+02 -.319E-03 -.216E-02 -.191E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.039057 0.026911 0.035919
3.59852 1.21201 7.19910 -0.056198 -0.051353 0.032119
2.94683 0.87204 14.26953 0.012816 -0.078943 0.161376
0.93550 3.87752 3.50982 -0.013927 -0.009435 0.090640
0.86725 3.72603 10.84013 -0.291585 0.316366 -0.756029
3.38170 3.61775 5.35951 0.017579 0.013916 0.082727
3.32655 3.38656 12.57248 0.205108 0.229577 0.004845
1.21249 6.15458 8.95201 -0.040659 -0.164048 0.114756
3.65594 6.08705 7.18763 0.031897 0.029037 0.122731
3.08490 5.79836 14.37435 -0.022424 -0.085002 -0.064234
1.06302 8.73520 3.43736 0.020135 -0.008481 0.095400
0.81718 8.54004 10.86348 0.173748 -0.025709 -0.075474
3.46113 8.49872 5.35635 -0.000698 -0.050556 0.108235
3.31974 8.20433 12.62160 -0.010984 -0.050805 -0.126382
6.04509 1.69179 9.06343 0.059778 -0.080417 -0.209625
8.42924 0.96791 7.22369 0.060763 -0.002545 0.009181
7.88720 1.21506 14.47686 -0.031877 -0.029000 -0.082599
5.77098 3.59982 3.48316 0.010401 0.021818 0.078691
5.80366 4.14238 10.80307 -0.194130 0.889777 -0.246185
8.20936 3.39079 5.37960 0.032355 -0.005949 0.102581
8.12446 3.44755 12.56183 -0.046440 0.050878 -0.022204
6.11699 6.61877 9.02632 -0.065629 -0.066633 0.140125
8.49158 5.89577 7.15046 -0.020100 0.036358 0.103007
7.91989 6.43160 15.32821 0.098538 0.091863 -0.143728
5.84218 8.47711 3.46119 -0.002981 0.011098 0.087485
5.70641 9.01642 10.85556 0.358210 -0.679373 0.502932
8.30775 8.28976 5.30811 0.002838 -0.014390 0.124579
8.14168 8.34197 12.78390 -0.062305 0.034218 -0.068464
9.38292 3.79122 15.25246 0.068117 0.091286 -0.101637
5.24857 2.20692 15.29281 -0.027670 -0.133263 -0.124086
5.80087 4.91629 16.84494 -0.048111 0.038408 -0.043077
0.65333 0.17188 2.42458 -0.010683 -0.011446 -0.034264
0.74994 0.30361 10.27605 -0.116837 0.028204 -0.113089
2.89341 2.36961 6.29161 -0.005102 0.042359 -0.024161
2.95212 1.81971 12.93469 0.004655 0.025843 -0.093923
1.46045 2.64167 2.52413 0.008623 0.007693 -0.043280
1.47769 2.71859 9.72552 -0.029159 -0.105724 -0.063318
4.03057 4.79419 6.27937 0.007261 -0.114923 -0.065907
3.43037 4.28732 13.92901 -0.029823 -0.084653 -0.037628
4.48867 3.03385 4.31613 0.059178 -0.022006 -0.053902
4.32554 3.67707 11.26406 -0.533769 -0.728789 1.277456
2.12600 4.26732 4.55778 -0.077010 0.019630 -0.057626
1.88630 3.95715 12.03978 -0.010124 -0.024572 0.036504
2.56083 0.70821 8.35057 0.036980 -0.000145 -0.027956
1.46237 0.71025 14.92814 0.005567 0.005430 -0.043071
0.09234 1.43359 7.87808 -0.020051 0.028237 -0.044451
8.74273 2.25806 15.42408 -0.048893 0.021627 0.074668
0.45069 5.09392 2.57366 0.006042 -0.002163 -0.020026
0.64666 5.15975 10.10701 -0.244535 0.131098 -0.358405
2.96019 7.25541 6.28748 -0.026833 0.086241 -0.074436
3.62502 6.70633 13.13046 -0.003157 0.011170 0.001000
1.57142 7.45479 2.50207 0.002599 -0.012690 -0.034839
1.35941 7.60751 9.65855 -0.022525 0.096979 0.072154
4.06550 9.69238 6.28906 0.016508 -0.064852 -0.046593
3.64397 9.20770 13.85991 -0.005298 0.002138 0.073373
4.59993 7.91068 4.35144 0.061973 0.008293 -0.049838
4.24174 8.50351 11.33393 0.298736 0.213874 -0.378505
2.23129 9.13437 4.50555 -0.073093 0.022675 -0.059272
1.77067 8.45676 12.17946 0.072960 0.020599 0.057169
2.65578 5.64968 8.40041 0.018570 0.020813 -0.057073
0.23574 6.28246 7.66394 0.008538 0.048445 -0.060547
9.00258 5.27931 15.90224 -0.044684 -0.004103 0.026218
5.39286 9.64919 2.45196 0.026350 -0.017948 -0.029718
5.56414 0.80571 10.34677 0.078076 -0.039296 0.243620
7.92117 1.92295 6.01240 -0.023879 0.066526 -0.031375
7.60789 1.96479 13.03938 -0.001888 0.023989 0.046192
6.29447 2.33133 2.54012 -0.007995 -0.006060 -0.033427
6.37552 3.18754 9.61375 0.069675 -0.060515 0.191694
8.52188 4.35878 6.64657 -0.005997 -0.109635 -0.091110
8.94451 4.18834 13.73158 -0.028093 -0.006893 0.030798
9.45771 3.23266 4.35854 0.092625 -0.015964 -0.079269
9.17844 3.20512 11.41567 1.088317 -0.330552 -1.717252
6.93539 3.97313 4.56129 -0.068649 0.020482 -0.053328
6.84074 4.26403 12.05360 0.022339 -0.026049 0.007023
7.34988 0.97375 8.43341 -0.090008 0.027507 0.057647
6.47374 1.05860 15.31075 -0.027170 0.022800 0.008965
4.90850 1.83569 7.92020 0.035931 0.014703 0.049027
3.80926 1.48266 15.52640 0.008033 0.019383 -0.018706
5.35614 4.78866 2.48025 0.013285 0.010596 -0.047824
5.68422 5.66589 10.26642 -0.199317 0.036005 -0.336484
8.00619 6.80270 5.89388 -0.015598 0.078788 -0.072998
8.04041 7.00928 13.76566 0.028727 -0.026053 -0.002222
6.33458 7.19421 2.52223 0.012263 0.002946 -0.031325
6.27448 8.11851 9.63065 -0.018740 0.118622 -0.062602
8.62408 9.22829 6.60010 0.005946 -0.073564 -0.062323
8.56296 9.54074 13.94193 0.096399 0.012965 -0.000620
9.55504 8.15649 4.28762 0.093772 -0.005715 -0.074688
9.08290 8.09782 11.38952 -1.035274 0.277409 2.148270
7.03777 8.88650 4.49301 -0.085231 0.050559 -0.077850
6.70808 8.84483 12.16765 0.045192 -0.013993 0.018919
7.51958 6.08489 8.43223 0.011555 -0.017099 -0.041923
6.46791 5.73172 15.56403 -0.037867 0.030255 0.053290
5.02470 6.66391 7.83341 -0.039409 0.014254 -0.091289
3.95093 5.90871 15.75696 -0.247417 0.412563 0.644519
5.36690 3.41264 16.35040 -0.018038 -0.017569 -0.015403
5.26496 2.70441 13.71352 -0.010642 -0.021054 0.025123
8.15788 7.65933 16.39542 -0.007428 -0.018798 0.040893
1.16982 3.59893 15.76041 -0.016177 -0.033109 0.016379
1.56556 6.33348 14.64008 -0.024241 0.012914 0.006693
7.02852 4.54200 17.90871 0.261057 -0.108557 0.155732
4.77186 5.67131 17.93165 0.130186 -0.007681 0.161825
0.96103 1.11568 2.52083 -0.000332 -0.002984 0.005471
1.90207 2.92574 1.70741 0.006940 -0.011968 0.018569
0.89076 5.98822 2.57460 -0.000296 -0.007789 0.010701
2.00258 7.70348 1.66802 0.001095 -0.009960 0.034356
5.72800 0.84158 2.53904 0.001532 -0.012651 -0.012222
6.67070 2.59686 1.68494 0.001508 -0.005946 0.023211
5.73064 5.71084 2.54542 0.005796 -0.006215 0.008136
6.72419 7.44694 1.66909 0.008064 -0.013340 0.030503
5.95410 2.24584 13.18088 0.005311 0.045053 0.006055
0.78255 0.15413 14.50078 -0.030000 -0.006564 -0.002974
7.52128 8.39204 16.32933 0.063207 0.028719 0.044691
1.43655 2.65609 15.78926 0.038350 0.032771 0.008608
1.09368 5.99742 15.42524 -0.033396 0.020656 -0.030751
7.78875 5.14201 17.93883 0.157973 0.026401 -0.031737
5.15325 5.67928 18.82950 -0.002907 -0.096915 -0.168280
3.61865 6.37697 16.56035 0.182364 -0.287317 -0.589250
-----------------------------------------------------------------------------------
total drift: 0.006271 -0.012238 0.044880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3949951927 eV
energy without entropy= -846.5414072156 energy(sigma->0) = -846.44379920
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.994 0.508 2.134
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.124
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.474 2.041
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.015
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.519 2.116
28 0.597 0.880 0.422 1.900
29 0.623 0.956 0.474 2.052
30 0.623 0.967 0.488 2.077
31 0.609 0.923 0.455 1.987
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.006 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.239 3.007 0.006 4.251
44 1.235 2.992 0.006 4.232
45 1.240 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.963 0.006 4.205
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.993 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.953 0.006 4.199
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 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.006 0.005 4.241
78 1.242 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 4.235
82 1.228 2.963 0.004 4.195
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 2.948 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.974 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.240 2.979 0.009 4.228
95 1.227 3.001 0.004 4.232
96 1.246 2.977 0.011 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.243 2.963 0.011 4.217
100 1.246 2.951 0.011 4.207
101 1.248 2.943 0.011 4.201
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
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 0.157
115 0.154 0.006 0.000 0.160
116 0.153 0.006 0.000 0.159
117 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 108.12 239.28 16.10 363.50
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): 1090.566
User time (sec): 877.744
System time (sec): 212.822
Elapsed time (sec): 1091.347
Maximum memory used (kb): 946240.
Average memory used (kb): N/A
Minor page faults: 329867
Major page faults: 0
Voluntary context switches: 25629