./iterations/neb0_image06_iter69_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 21:57:30
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.346 0.537- 39 1.64 43 1.64 35 1.65 41 1.68
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.615- 39 1.61 99 1.62 51 1.63 94 1.64
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.660 0.654- 92 1.63 97 1.64 82 1.67 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68
31 0.579 0.513 0.717- 95 1.66 100 1.67 92 1.68 101 1.72 94 2.11
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.185 0.551- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.352 0.438 0.595- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.513- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.541 0.679- 29 1.66 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.202 0.557- 21 1.64 17 1.65
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.110 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.719 0.588- 28 1.65 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.878 0.980 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.591 0.662- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.409 0.601 0.674- 117 1.01 10 1.64 31 2.11
95 0.548 0.354 0.696- 30 1.60 31 1.66
96 0.539 0.276 0.584- 110 0.98 30 1.66
97 0.838 0.786 0.699- 112 0.97 24 1.64
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.169 0.651 0.629- 114 0.97 10 1.62
100 0.701 0.487 0.766- 115 0.97 31 1.67
101 0.469 0.580 0.766- 116 0.98 31 1.72
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.611 0.229 0.562- 96 0.98
111 0.080 0.015 0.619- 45 0.98
112 0.772 0.861 0.697- 97 0.97
113 0.148 0.273 0.674- 98 0.98
114 0.119 0.613 0.661- 99 0.97
115 0.789 0.532 0.761- 100 0.97
116 0.517 0.604 0.801- 101 0.98
117 0.378 0.644 0.711- 94 1.01
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.301979150 0.088578900 0.608911550
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.341828650 0.345759990 0.536629490
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321885600 0.593179850 0.614775640
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342468050 0.840502470 0.539103360
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808955820 0.125099090 0.618077680
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834990820 0.353834680 0.536260130
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.812010070 0.659858410 0.654108630
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836665660 0.855881310 0.545815430
0.962951370 0.388978900 0.651175720
0.537591060 0.228062530 0.652230890
0.579403450 0.513315890 0.716663520
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301589130 0.184945480 0.551430310
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.352180510 0.438344700 0.594722060
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195386230 0.406443230 0.513450360
0.263719420 0.072158670 0.356370560
0.150003640 0.071710620 0.637158600
0.010392970 0.146599630 0.336202620
0.897413330 0.231782760 0.658533950
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377108620 0.688141760 0.562238880
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374325130 0.944466030 0.591727560
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183594310 0.864698780 0.519690080
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921993610 0.540646740 0.679096230
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781391350 0.201992770 0.556624480
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919886450 0.429466510 0.586099940
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703441250 0.437561350 0.514353850
0.755190000 0.099409530 0.359906590
0.663498530 0.110202620 0.653426900
0.504645980 0.187864810 0.338000330
0.390503490 0.152428460 0.662151640
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829231450 0.718984400 0.587511260
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878455870 0.979655110 0.595206680
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689768550 0.907102000 0.519300810
0.772605710 0.623934630 0.359856240
0.661312260 0.591078120 0.662423710
0.516571310 0.683355240 0.334295690
0.409423030 0.600899060 0.674441430
0.547799620 0.353663680 0.696269760
0.539198020 0.275634250 0.584261000
0.837603450 0.785860520 0.699476420
0.120031650 0.369502030 0.672879480
0.169176700 0.651172000 0.628570470
0.700876110 0.487439990 0.765630680
0.468586300 0.580417840 0.766290970
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.610976520 0.229008560 0.561904550
0.079598650 0.015164880 0.619169780
0.772255840 0.860997360 0.696880280
0.147961530 0.272995940 0.674208080
0.119390290 0.612668670 0.660856500
0.788912410 0.531674120 0.760962150
0.517320310 0.604312640 0.801373960
0.377897450 0.644070460 0.711171800
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 59
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30197915 0.08857890 0.60891155
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34182865 0.34575999 0.53662949
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32188560 0.59317985 0.61477564
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34246805 0.84050247 0.53910336
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80895582 0.12509909 0.61807768
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83499082 0.35383468 0.53626013
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81201007 0.65985841 0.65410863
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83666566 0.85588131 0.54581543
0.96295137 0.38897890 0.65117572
0.53759106 0.22806253 0.65223089
0.57940345 0.51331589 0.71666352
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30158913 0.18494548 0.55143031
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35218051 0.43834470 0.59472206
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19538623 0.40644323 0.51345036
0.26371942 0.07215867 0.35637056
0.15000364 0.07171062 0.63715860
0.01039297 0.14659963 0.33620262
0.89741333 0.23178276 0.65853395
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37710862 0.68814176 0.56223888
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37432513 0.94446603 0.59172756
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18359431 0.86469878 0.51969008
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92199361 0.54064674 0.67909623
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78139135 0.20199277 0.55662448
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91988645 0.42946651 0.58609994
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70344125 0.43756135 0.51435385
0.75519000 0.09940953 0.35990659
0.66349853 0.11020262 0.65342690
0.50464598 0.18786481 0.33800033
0.39050349 0.15242846 0.66215164
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82923145 0.71898440 0.58751126
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87845587 0.97965511 0.59520668
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68976855 0.90710200 0.51930081
0.77260571 0.62393463 0.35985624
0.66131226 0.59107812 0.66242371
0.51657131 0.68335524 0.33429569
0.40942303 0.60089906 0.67444143
0.54779962 0.35366368 0.69626976
0.53919802 0.27563425 0.58426100
0.83760345 0.78586052 0.69947642
0.12003165 0.36950203 0.67287948
0.16917670 0.65117200 0.62857047
0.70087611 0.48743999 0.76563068
0.46858630 0.58041784 0.76629097
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61097652 0.22900856 0.56190455
0.07959865 0.01516488 0.61916978
0.77225584 0.86099736 0.69688028
0.14796153 0.27299594 0.67420808
0.11939029 0.61266867 0.66085650
0.78891241 0.53167412 0.76096215
0.51732031 0.60431264 0.80137396
0.37789745 0.64407046 0.71117180
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94258147 0.86314115 14.26538494
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33088775 3.36919599 12.57198397
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13655629 5.78013428 14.40276697
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33711827 8.19012503 12.62994101
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88272438 1.21900556 14.48012610
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13641775 3.44787835 12.56333072
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91248597 6.42987150 15.32424767
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15273792 8.33998137 12.78718923
9.38330629 3.79033487 15.25553639
5.23845932 2.22231427 15.28025658
5.64589263 5.00191429 16.78976361
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93878099 1.80216794 12.91873284
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.43175959 4.27137103 13.93295811
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90390595 3.96051289 12.02895073
2.56976642 0.70313717 8.34893544
1.46168347 0.69877123 14.92714779
0.10127243 1.42851371 7.87644740
8.74468266 2.25856538 15.42792265
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67466707 6.70547351 13.17195256
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64754385 9.20317923 13.86280392
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78900171 8.42590162 12.17513289
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.98420077 5.26823484 15.90964917
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61412736 1.96828219 13.04042020
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96366793 4.18485910 13.73096184
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85455664 4.26373781 12.05011740
7.35881302 0.96867827 8.43177642
6.46534200 1.07384959 15.30827632
4.91743192 1.83061483 7.91856357
3.80519097 1.48531169 15.51267673
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08029660 7.00601407 13.76402580
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.55995510 9.54607288 13.94431163
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72132548 8.83909216 12.16601320
7.52851727 6.07981869 8.43059684
6.44403828 5.75965435 15.51905070
5.03363615 6.65883213 7.83177245
3.98954902 5.85535273 15.80059800
5.33793479 3.44621207 16.31198513
5.25411805 2.68586833 13.68787974
8.16187605 7.65767638 16.38710974
1.16962681 3.60054602 15.76400514
1.64851190 6.34522834 14.72594783
6.82956110 4.74977124 17.93695057
4.56605485 5.65577717 17.95241963
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.95355072 2.23153269 13.16411999
0.77563472 0.14777144 14.50571147
7.52510803 8.38983379 16.32628820
1.44178450 2.66015980 15.79513115
1.16337719 5.97003957 15.48233461
7.68741498 5.18080276 17.82757774
5.04093464 5.88861574 18.77433270
3.68235368 6.27602866 16.66110536
--------------------------------------------------------------------------------------------------------
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 426128. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12062. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4239643E+04 (-0.2386304E+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 = 45995.30101729
-Hartree energ DENC = -76102.31599012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24735864
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00470873
eigenvalues EBANDS = -1926.64494636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.64264713 eV
energy without entropy = 4239.64735586 energy(sigma->0) = 4239.64421671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4668073E+04 (-0.4571032E+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 = 45995.30101729
-Hartree energ DENC = -76102.31599012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24735864
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02608126
eigenvalues EBANDS = -6594.74853685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.43015338 eV
energy without entropy = -428.45623463 energy(sigma->0) = -428.43884713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140526E+03 (-0.5118210E+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 = 45995.30101729
-Hartree energ DENC = -76102.31599012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24735864
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09643423
eigenvalues EBANDS = -7108.87146662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.48273017 eV
energy without entropy = -942.57916440 energy(sigma->0) = -942.51487491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1224822E+02 (-0.1220253E+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 = 45995.30101729
-Hartree energ DENC = -76102.31599012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24735864
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10183082
eigenvalues EBANDS = -7121.12508674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.73095371 eV
energy without entropy = -954.83278453 energy(sigma->0) = -954.76489731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4009956E+00 (-0.4004635E+00)
number of electron 560.0000178 magnetization
augmentation part 51.8958160 magnetization
Broyden mixing:
rms(total) = 0.81159E+01 rms(broyden)= 0.81103E+01
rms(prec ) = 0.84279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -76102.31599012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24735864
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09909138
eigenvalues EBANDS = -7121.52334291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.13194931 eV
energy without entropy = -955.23104069 energy(sigma->0) = -955.16497977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079489E+03 (-0.4699114E+02)
number of electron 560.0000153 magnetization
augmentation part 42.2643645 magnetization
Broyden mixing:
rms(total) = 0.37536E+01 rms(broyden)= 0.37513E+01
rms(prec ) = 0.37874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77423.16972891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.02227523
PAW double counting = 45852.57299087 -45455.93148470
entropy T*S EENTRO = 0.11471583
eigenvalues EBANDS = -5752.80997135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18301475 eV
energy without entropy = -847.29773058 energy(sigma->0) = -847.22125336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5326223E+00 (-0.1487380E+01)
number of electron 560.0000149 magnetization
augmentation part 41.5793922 magnetization
Broyden mixing:
rms(total) = 0.14745E+01 rms(broyden)= 0.14742E+01
rms(prec ) = 0.15027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2478 1.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77641.79970730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15201667
PAW double counting = 65379.86566362 -64982.92222826
entropy T*S EENTRO = 0.01324902
eigenvalues EBANDS = -5544.97757449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65039245 eV
energy without entropy = -846.66364147 energy(sigma->0) = -846.65480879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3426346E+00 (-0.1310017E+00)
number of electron 560.0000150 magnetization
augmentation part 41.7792608 magnetization
Broyden mixing:
rms(total) = 0.58590E+00 rms(broyden)= 0.58587E+00
rms(prec ) = 0.60385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
1.0955 1.0955 2.4557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77746.12966457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.26651565
PAW double counting = 75807.30610035 -75410.37471236
entropy T*S EENTRO = 0.01161628
eigenvalues EBANDS = -5444.40580151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30775788 eV
energy without entropy = -846.31937416 energy(sigma->0) = -846.31162997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6740184E-01 (-0.5481158E-01)
number of electron 560.0000150 magnetization
augmentation part 41.7204378 magnetization
Broyden mixing:
rms(total) = 0.10094E+00 rms(broyden)= 0.10087E+00
rms(prec ) = 0.11265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
2.5047 1.2104 1.1044 0.9117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77871.23817634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83457921
PAW double counting = 83165.03016289 -82768.65211452
entropy T*S EENTRO = 0.01322711
eigenvalues EBANDS = -5324.24622267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24035604 eV
energy without entropy = -846.25358315 energy(sigma->0) = -846.24476507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5358459E-02 (-0.6378587E-02)
number of electron 560.0000150 magnetization
augmentation part 41.6853348 magnetization
Broyden mixing:
rms(total) = 0.70302E-01 rms(broyden)= 0.70285E-01
rms(prec ) = 0.80262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
2.5725 1.4715 0.9713 0.9713 1.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77895.03404214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43478827
PAW double counting = 82932.44707234 -82536.07324821
entropy T*S EENTRO = 0.01208714
eigenvalues EBANDS = -5301.03984325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23499758 eV
energy without entropy = -846.24708472 energy(sigma->0) = -846.23902662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6562076E-02 (-0.1977705E-02)
number of electron 560.0000150 magnetization
augmentation part 41.6889395 magnetization
Broyden mixing:
rms(total) = 0.34667E-01 rms(broyden)= 0.34654E-01
rms(prec ) = 0.45377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
2.5352 1.9935 1.0024 1.0024 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77914.31735955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70022288
PAW double counting = 82668.00058256 -82271.53851488
entropy T*S EENTRO = 0.01185669
eigenvalues EBANDS = -5282.10341149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22843550 eV
energy without entropy = -846.24029220 energy(sigma->0) = -846.23238773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3578179E-02 (-0.3673924E-03)
number of electron 560.0000150 magnetization
augmentation part 41.6859695 magnetization
Broyden mixing:
rms(total) = 0.14464E-01 rms(broyden)= 0.14459E-01
rms(prec ) = 0.26549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
2.9168 2.5069 1.1556 1.1556 0.9164 1.0102 1.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77930.31930055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82361067
PAW double counting = 82346.14968773 -81949.63474841
entropy T*S EENTRO = 0.01195990
eigenvalues EBANDS = -5266.27425495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22485732 eV
energy without entropy = -846.23681722 energy(sigma->0) = -846.22884396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7424028E-03 (-0.4902876E-03)
number of electron 560.0000150 magnetization
augmentation part 41.6889166 magnetization
Broyden mixing:
rms(total) = 0.12736E-01 rms(broyden)= 0.12729E-01
rms(prec ) = 0.18642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.8564 2.5597 1.4715 1.0669 1.0669 1.0524 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77951.42175074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95361864
PAW double counting = 82161.71042096 -81765.13281811
entropy T*S EENTRO = 0.01211967
eigenvalues EBANDS = -5245.36389362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22411492 eV
energy without entropy = -846.23623459 energy(sigma->0) = -846.22815481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3904458E-02 (-0.3436543E-03)
number of electron 560.0000150 magnetization
augmentation part 41.6890244 magnetization
Broyden mixing:
rms(total) = 0.75004E-02 rms(broyden)= 0.74890E-02
rms(prec ) = 0.11395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5519
3.1393 2.7249 2.0916 1.0218 1.0218 1.1136 1.1136 1.0050 0.7355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77963.37858394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97709786
PAW double counting = 82242.66084120 -81846.09146250
entropy T*S EENTRO = 0.01227771
eigenvalues EBANDS = -5233.42637799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22801938 eV
energy without entropy = -846.24029709 energy(sigma->0) = -846.23211195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4174317E-02 (-0.9565515E-04)
number of electron 560.0000150 magnetization
augmentation part 41.6865734 magnetization
Broyden mixing:
rms(total) = 0.42836E-02 rms(broyden)= 0.42792E-02
rms(prec ) = 0.62183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
4.6621 2.6340 2.4160 1.0662 1.0662 1.0202 1.0202 1.0372 1.0372 0.8789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77973.96998599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02037797
PAW double counting = 82279.73897100 -81883.17440397
entropy T*S EENTRO = 0.01250930
eigenvalues EBANDS = -5222.87785029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23219370 eV
energy without entropy = -846.24470299 energy(sigma->0) = -846.23636346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2195256E-02 (-0.4182458E-04)
number of electron 560.0000150 magnetization
augmentation part 41.6869577 magnetization
Broyden mixing:
rms(total) = 0.35175E-02 rms(broyden)= 0.35157E-02
rms(prec ) = 0.44290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
5.0925 2.6295 2.4843 1.0309 1.0309 1.2850 1.2850 1.1511 1.1511 0.8962
0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77979.21704682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03433648
PAW double counting = 82297.11204650 -81900.54557949
entropy T*S EENTRO = 0.01266875
eigenvalues EBANDS = -5217.64900265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23438895 eV
energy without entropy = -846.24705770 energy(sigma->0) = -846.23861187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1826232E-02 (-0.1158480E-04)
number of electron 560.0000150 magnetization
augmentation part 41.6867380 magnetization
Broyden mixing:
rms(total) = 0.18716E-02 rms(broyden)= 0.18707E-02
rms(prec ) = 0.24660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
6.2870 2.9694 2.4107 2.2165 1.0228 1.0228 1.1271 1.1271 1.0557 1.0557
0.8408 0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77980.98215072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03073892
PAW double counting = 82293.62504208 -81897.05952520
entropy T*S EENTRO = 0.01271544
eigenvalues EBANDS = -5215.88122398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23621518 eV
energy without entropy = -846.24893062 energy(sigma->0) = -846.24045366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.9358867E-03 (-0.6993976E-05)
number of electron 560.0000150 magnetization
augmentation part 41.6867345 magnetization
Broyden mixing:
rms(total) = 0.10156E-02 rms(broyden)= 0.10144E-02
rms(prec ) = 0.13370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8637
6.9520 2.9511 2.6197 2.3385 1.2148 1.2148 1.0028 1.0028 1.0900 1.0369
1.0369 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77982.19666048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02729346
PAW double counting = 82290.50049504 -81893.93463108
entropy T*S EENTRO = 0.01281035
eigenvalues EBANDS = -5214.66464665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23715107 eV
energy without entropy = -846.24996142 energy(sigma->0) = -846.24142119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.3539689E-03 (-0.4148698E-05)
number of electron 560.0000150 magnetization
augmentation part 41.6867342 magnetization
Broyden mixing:
rms(total) = 0.76991E-03 rms(broyden)= 0.76882E-03
rms(prec ) = 0.94735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8434
7.1850 3.3664 2.6960 2.3811 1.1630 1.1630 1.1675 1.1675 1.0012 1.0012
0.9772 0.7898 0.8746 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77982.50026333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02813952
PAW double counting = 82288.56133070 -81891.99443805
entropy T*S EENTRO = 0.01288253
eigenvalues EBANDS = -5214.36334468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23750504 eV
energy without entropy = -846.25038757 energy(sigma->0) = -846.24179922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1392871E-03 (-0.4805473E-06)
number of electron 560.0000150 magnetization
augmentation part 41.6868291 magnetization
Broyden mixing:
rms(total) = 0.57308E-03 rms(broyden)= 0.57294E-03
rms(prec ) = 0.68839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
7.6470 3.5347 2.5969 2.2813 1.6180 1.1730 1.1730 1.0238 1.0238 1.1464
1.1100 1.1100 0.9649 0.8545 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77982.62888746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02677665
PAW double counting = 82287.84834733 -81891.28086815
entropy T*S EENTRO = 0.01290184
eigenvalues EBANDS = -5214.23410282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23764433 eV
energy without entropy = -846.25054617 energy(sigma->0) = -846.24194494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8657842E-04 (-0.5949242E-06)
number of electron 560.0000150 magnetization
augmentation part 41.6868399 magnetization
Broyden mixing:
rms(total) = 0.27572E-03 rms(broyden)= 0.27535E-03
rms(prec ) = 0.35903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
7.9843 4.2836 2.8069 2.5333 2.2933 1.0845 1.0845 1.0182 1.0182 1.2284
1.1055 1.1055 0.9210 0.8414 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77982.74853220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02721833
PAW double counting = 82288.36896965 -81891.80125205
entropy T*S EENTRO = 0.01293415
eigenvalues EBANDS = -5214.11525706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23773091 eV
energy without entropy = -846.25066506 energy(sigma->0) = -846.24204229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3286602E-04 (-0.3343939E-06)
number of electron 560.0000150 magnetization
augmentation part 41.6868114 magnetization
Broyden mixing:
rms(total) = 0.13820E-03 rms(broyden)= 0.13788E-03
rms(prec ) = 0.18828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9381
8.1286 4.5582 2.8352 2.5984 2.2326 1.1909 1.1909 1.2882 1.0156 1.0156
1.1507 1.1507 0.9738 0.9738 0.8984 0.8984 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77982.81180714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02819257
PAW double counting = 82287.44150124 -81890.87358188
entropy T*S EENTRO = 0.01297017
eigenvalues EBANDS = -5214.05322701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23776377 eV
energy without entropy = -846.25073394 energy(sigma->0) = -846.24208716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3986264E-05 (-0.1954690E-06)
number of electron 560.0000150 magnetization
augmentation part 41.6868114 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45995.30101729
-Hartree energ DENC = -77982.83977984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02818360
PAW double counting = 82287.41832695 -81890.85051471
entropy T*S EENTRO = 0.01299012
eigenvalues EBANDS = -5214.02516216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23776776 eV
energy without entropy = -846.25075787 energy(sigma->0) = -846.24209780
--------------------------------------------------------------------------------------------------------
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 -90.1784 2 -90.2211 3 -90.0599 4 -89.9726 5 -89.9027
6 -90.1918 7 -90.2549 8 -90.0755 9 -90.1672 10 -89.9513
11 -89.9522 12 -90.2716 13 -90.1818 14 -90.1438 15 -90.3209
16 -90.1995 17 -90.9594 18 -89.9860 19 -90.2117 20 -90.1612
21 -90.2511 22 -90.1104 23 -90.0975 24 -90.4359 25 -89.9710
26 -90.4012 27 -90.1593 28 -91.1047 29 -90.5986 30 -90.3851
31 -90.2174 32 -75.4870 33 -76.1612 34 -76.0969 35 -75.9009
36 -76.4995 37 -75.9653 38 -76.0914 39 -75.7625 40 -76.0565
41 -76.0578 42 -76.0635 43 -75.5934 44 -76.0902 45 -76.1519
46 -76.0940 47 -76.5171 48 -75.5114 49 -75.8574 50 -76.0521
51 -76.0435 52 -76.4827 53 -76.0858 54 -76.1066 55 -76.0855
56 -76.0482 57 -76.1515 58 -76.0475 59 -76.2123 60 -76.0235
61 -75.9858 62 -76.3679 63 -75.5175 64 -76.3470 65 -76.0803
66 -76.6983 67 -76.5462 68 -76.2686 69 -76.0589 70 -76.3796
71 -76.0659 72 -76.1670 73 -76.0480 74 -76.3210 75 -76.1597
76 -76.4733 77 -76.1862 78 -76.1077 79 -75.5396 80 -75.9473
81 -76.0417 82 -76.3222 83 -76.5430 84 -76.0863 85 -76.1016
86 -76.6870 87 -76.0475 88 -76.3381 89 -76.0347 90 -76.2711
91 -76.0715 92 -75.8089 93 -76.0896 94 -76.5921 95 -76.0712
96 -76.2652 97 -76.0893 98 -76.1997 99 -75.9391 100 -75.2205
101 -75.8628 102 -38.9746 103 -40.7225 104 -39.0126 105 -40.6988
106 -38.9866 107 -40.7587 108 -39.0175 109 -40.7591 110 -40.2109
111 -40.1797 112 -40.4000 113 -40.0742 114 -40.0570 115 -39.6639
116 -39.9207 117 -39.9790
E-fermi : -1.8900 XC(G=0): -6.1272 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.1735 2.00000
251 -3.1416 2.00000
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254 -3.0753 2.00000
255 -3.0552 2.00000
256 -3.0499 2.00000
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258 -3.0206 2.00000
259 -3.0048 2.00000
260 -2.9808 2.00000
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262 -2.9430 2.00000
263 -2.9242 2.00000
264 -2.8992 2.00000
265 -2.8267 2.00000
266 -2.8121 2.00000
267 -2.7858 2.00000
268 -2.7696 2.00000
269 -2.7518 2.00000
270 -2.7473 2.00000
271 -2.6919 2.00000
272 -2.6477 2.00000
273 -2.6108 2.00000
274 -2.5968 2.00001
275 -2.5816 2.00001
276 -2.5507 2.00003
277 -2.5094 2.00011
278 -2.4460 2.00061
279 -2.3588 2.00452
280 -2.0595 2.00246
281 2.6773 -0.00000
282 3.0938 -0.00000
283 3.6722 0.00000
284 4.0739 0.00000
285 4.3676 0.00000
286 4.3957 0.00000
287 4.4666 0.00000
288 4.5930 0.00000
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290 4.8747 0.00000
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292 5.0927 0.00000
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294 5.2543 0.00000
295 5.2808 0.00000
296 5.3645 0.00000
297 5.3959 0.00000
298 5.4380 0.00000
299 5.5343 0.00000
300 5.5503 0.00000
301 5.6610 0.00000
302 5.7225 0.00000
303 5.7785 0.00000
304 5.8651 0.00000
305 5.8908 0.00000
306 5.9621 0.00000
307 6.0244 0.00000
308 6.0621 0.00000
309 6.1504 0.00000
310 6.2184 0.00000
311 6.2241 0.00000
312 6.2543 0.00000
313 6.3446 0.00000
314 6.3658 0.00000
315 6.3878 0.00000
316 6.4292 0.00000
317 6.4589 0.00000
318 6.4932 0.00000
319 6.5132 0.00000
320 6.5472 0.00000
321 6.5879 0.00000
322 6.6315 0.00000
323 6.6391 0.00000
324 6.6653 0.00000
325 6.7043 0.00000
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327 6.7667 0.00000
328 6.7905 0.00000
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331 6.8666 0.00000
332 6.9071 0.00000
333 6.9249 0.00000
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335 7.0010 0.00000
336 7.0150 0.00000
337 7.0700 0.00000
338 7.0967 0.00000
339 7.1249 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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2 -21.7621 2.00000
3 -21.6620 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.195 26.785 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.785 37.382 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
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-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.198 0.009 0.075 -0.081 -0.006 -0.033
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0.009 -0.004 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57481.70374 57309.23789-68795.82899 4.08238 336.25812 -123.33181
Hartree 67533.72934 67085.77787-56636.56570 34.19782 325.25588 -25.07373
E(xc) -2610.97146 -2609.50984 -2610.69429 0.79129 -0.15322 -0.33732
Local ************************117537.79362 -13.52602 -662.94207 105.32522
n-local -803.78862 -795.65623 -781.18680 -9.57364 -0.53830 -4.04862
augment 336.63985 331.70284 329.36214 -0.40941 0.17112 3.19043
Kinetic 10550.18611 10470.08057 10431.34387 -8.07047 1.98056 47.89946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4401614 -25.6427636 -42.1789468 7.4919511 0.0320763 3.6236213
in kB -11.8408887 -18.4689860 -30.3790337 5.3960152 0.0231027 2.6098830
external PRESSURE = -20.2296362 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.520E+01 0.111E+02 0.736E+02 -.475E+01 -.103E+02 -.734E+02 -.451E+00 -.754E+00 -.102E+00 -.177E-03 -.235E-03 -.107E-03
0.222E+01 0.779E+01 0.231E+03 -.237E+01 -.757E+01 -.231E+03 0.726E-01 -.270E+00 -.373E+00 0.689E-04 -.600E-04 0.103E-03
0.407E+02 0.574E+02 -.455E+03 -.405E+02 -.584E+02 0.455E+03 -.159E+00 0.104E+01 -.253E+00 -.199E-04 -.859E-04 0.110E-02
0.225E+01 -.920E+01 0.508E+03 -.259E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.141E+01 0.348E-04 -.150E-03 0.352E-03
0.200E+02 -.125E+01 -.754E+02 -.171E+02 0.226E+01 0.762E+02 -.310E+01 -.620E+00 -.142E+01 -.382E-03 -.538E-04 0.162E-03
0.815E+01 0.272E+00 0.375E+03 -.796E+01 -.992E-01 -.375E+03 -.191E+00 -.157E+00 0.234E+00 -.554E-04 -.721E-04 0.410E-03
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0.248E+00 -.633E-01 0.747E+02 -.362E+00 -.126E+00 -.744E+02 0.782E-02 -.228E-01 -.272E-01 -.953E-04 0.199E-03 -.796E-04
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0.269E+02 -.615E+02 -.435E+03 -.286E+02 0.610E+02 0.435E+03 0.163E+01 0.398E+00 -.218E+00 0.145E-04 0.843E-04 0.133E-02
0.304E+01 -.144E+02 0.509E+03 -.328E+01 0.171E+02 -.511E+03 0.246E+00 -.262E+01 0.155E+01 0.160E-04 0.761E-04 0.242E-03
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0.802E+02 0.896E+02 -.858E+03 -.831E+02 -.733E+02 0.889E+03 0.282E+01 -.163E+02 -.308E+02 -.500E-03 0.196E-03 0.156E-02
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0.895E+02 -.470E+02 0.891E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.189E-03 -.235E-03 0.338E-03
0.742E+02 -.456E+02 -.690E+02 -.897E+02 0.547E+02 0.784E+02 0.152E+02 -.896E+01 -.978E+01 -.390E-03 0.168E-03 -.760E-04
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0.688E+02 -.476E+02 0.909E+03 -.902E+02 0.409E+02 -.933E+03 0.214E+02 0.663E+01 0.247E+02 0.493E-04 0.183E-04 0.280E-03
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-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.505E-04 0.520E-04 -.307E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.264E-04 0.371E-04 0.184E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.340E-04 -.493E-04 -.886E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.399E-05 -.141E-04 0.560E-04
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.498E-04 0.478E-04 -.655E-04
-.315E+02 0.428E+02 -.298E+02 0.369E+02 -.463E+02 0.254E+02 -.545E+01 0.349E+01 0.433E+01 0.154E-03 -.497E-04 0.175E-03
0.471E+02 0.542E+02 -.947E+02 -.530E+02 -.589E+02 0.913E+02 0.588E+01 0.463E+01 0.334E+01 -.322E-04 0.760E-04 0.281E-03
0.507E+02 -.751E+02 -.148E+03 -.560E+02 0.815E+02 0.147E+03 0.530E+01 -.634E+01 0.294E+00 0.441E-04 -.178E-03 0.215E-03
-.249E+02 0.759E+02 -.160E+03 0.274E+02 -.836E+02 0.161E+03 -.244E+01 0.777E+01 -.373E+00 -.110E-03 0.159E-03 0.373E-03
0.309E+02 0.185E+00 -.196E+03 -.353E+02 -.320E+01 0.203E+03 0.429E+01 0.303E+01 -.636E+01 -.401E-04 -.227E-04 0.267E-03
-.877E+02 -.351E+02 -.145E+03 0.955E+02 0.387E+02 0.145E+03 -.756E+01 -.366E+01 0.736E+00 -.810E-04 -.109E-03 0.106E-03
-.217E+02 -.378E+02 -.190E+03 0.255E+02 0.394E+02 0.197E+03 -.385E+01 -.198E+01 -.694E+01 0.229E-03 -.161E-03 -.649E-04
0.512E+02 -.660E+02 -.194E+03 -.533E+02 0.687E+02 0.200E+03 0.206E+01 -.298E+01 -.635E+01 0.605E-04 -.761E-04 0.311E-03
-----------------------------------------------------------------------------------------------
-.103E+03 -.785E+02 0.633E+02 0.298E-12 0.000E+00 0.222E-11 0.103E+03 0.786E+02 -.633E+02 0.369E-02 -.118E-02 0.685E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.000665 0.102656 0.153984
3.60745 1.20693 7.19747 -0.073616 -0.054736 0.013349
2.94258 0.86314 14.26538 -0.010639 0.059291 -0.014213
0.94443 3.87244 3.50819 -0.012184 -0.033893 0.060035
0.87618 3.72096 10.83849 -0.228280 0.395209 -0.640897
3.39064 3.61268 5.35788 -0.005316 0.015472 0.004955
3.33089 3.36920 12.57198 0.199089 0.081795 -0.152851
1.22142 6.14950 8.95038 -0.106796 -0.211815 0.282345
3.66488 6.08197 7.18600 -0.018917 0.004115 0.128139
3.13656 5.78013 14.40277 -0.067478 -0.037919 -0.347581
1.07195 8.73013 3.43572 0.002972 -0.002239 0.058004
0.82611 8.53496 10.86184 0.265912 -0.146857 0.019739
3.47007 8.49364 5.35472 -0.006337 -0.040771 0.001973
3.33712 8.19013 12.62994 0.049245 0.053964 -0.106831
6.05402 1.68671 9.06180 0.029520 -0.032950 -0.127907
8.43817 0.96283 7.22206 0.076093 -0.016814 -0.018759
7.88272 1.21901 14.48013 -0.001314 0.011268 -0.041469
5.77992 3.59475 3.48153 0.051454 -0.013348 0.072191
5.81259 4.13731 10.80144 -0.213618 0.827492 -0.089020
8.21829 3.38571 5.37797 0.024320 0.040056 0.003344
8.13642 3.44788 12.56333 0.033125 0.030495 -0.052018
6.12592 6.61369 9.02469 -0.058916 -0.069145 0.197309
8.50051 5.89070 7.14882 0.059412 0.032602 0.108725
7.91249 6.42987 15.32425 0.082741 0.056507 -0.073392
5.85112 8.47203 3.45956 0.038306 0.000037 0.088895
5.71534 9.01134 10.85393 0.381110 -0.675832 0.637525
8.31669 8.28469 5.30648 -0.000581 0.005871 -0.021344
8.15274 8.33998 12.78719 0.022225 0.041222 -0.061404
9.38331 3.79033 15.25554 0.024452 0.026656 -0.062805
5.23846 2.22231 15.28026 -0.058831 -0.117522 -0.096421
5.64589 5.00191 16.78976 -0.009954 0.003242 0.114731
0.66226 0.16681 2.42295 -0.010288 -0.010620 -0.014430
0.75887 0.29854 10.27441 -0.103968 0.008841 -0.089165
2.90234 2.36454 6.28998 0.001303 0.028303 -0.006389
2.93878 1.80217 12.91873 0.031793 0.057118 0.052517
1.46938 2.63659 2.52250 0.010224 0.028281 -0.021217
1.48663 2.71351 9.72389 -0.031898 -0.195928 -0.149648
4.03951 4.78911 6.27773 0.019873 -0.095212 -0.048937
3.43176 4.27137 13.93296 0.000050 -0.094916 0.025638
4.49760 3.02877 4.31449 0.044446 -0.020663 -0.031466
4.33448 3.67200 11.26242 -0.484211 -0.716583 1.286764
2.13493 4.26225 4.55615 -0.056852 0.022145 -0.021668
1.90391 3.96051 12.02895 -0.000106 0.016990 0.068218
2.56977 0.70314 8.34894 0.044899 -0.006881 -0.057404
1.46168 0.69877 14.92715 -0.006967 0.028144 0.001328
0.10127 1.42851 7.87645 -0.052776 0.018635 -0.067934
8.74468 2.25857 15.42792 -0.093043 -0.014586 0.059126
0.45962 5.08884 2.57202 -0.005801 0.000542 -0.006333
0.65559 5.15467 10.10537 -0.254722 0.175199 -0.456833
2.96912 7.25033 6.28584 -0.016911 0.069509 -0.050334
3.67467 6.70547 13.17195 -0.028193 -0.005050 0.002445
1.58035 7.44972 2.50044 0.007890 -0.014965 -0.017972
1.36834 7.60243 9.65692 -0.026761 0.111314 0.003127
4.07443 9.68731 6.28742 0.020053 -0.050620 -0.019861
3.64754 9.20318 13.86280 0.022482 -0.119175 0.016989
4.60886 7.90561 4.34981 0.033369 0.003389 -0.016854
4.25067 8.49844 11.33230 0.266725 0.126629 -0.262031
2.24022 9.12930 4.50392 -0.042017 0.024698 -0.017361
1.78900 8.42590 12.17513 -0.009798 0.008129 0.012561
2.66471 5.64461 8.39878 0.069686 0.024123 -0.103482
0.24468 6.27738 7.66230 -0.026241 0.060761 -0.108373
8.98420 5.26823 15.90965 -0.119495 0.002932 0.039182
5.40179 9.64412 2.45033 0.004942 -0.012252 -0.024170
5.57307 0.80063 10.34514 0.086223 -0.043970 0.213137
7.93010 1.91788 6.01076 -0.029164 0.043242 -0.001774
7.61413 1.96828 13.04042 -0.032712 0.025679 0.054050
6.30340 2.32626 2.53849 -0.014882 0.012715 -0.018196
6.38445 3.18246 9.61212 0.081434 -0.085507 0.141954
8.53081 4.35370 6.64493 -0.010693 -0.109095 -0.077092
8.96367 4.18486 13.73096 -0.046684 0.017927 -0.053586
9.46665 3.22759 4.35691 0.074213 -0.025599 -0.042463
9.18737 3.20005 11.41404 1.062906 -0.337669 -1.690262
6.94432 3.96806 4.55966 -0.065973 0.016356 -0.028756
6.85456 4.26374 12.05012 -0.055857 0.006190 -0.042332
7.35881 0.96868 8.43178 -0.071141 0.019716 0.036737
6.46534 1.07385 15.30828 0.012366 0.039831 0.008953
4.91743 1.83061 7.91856 0.045847 0.006874 0.039550
3.80519 1.48531 15.51268 -0.012769 0.030469 0.033483
5.36508 4.78358 2.47861 -0.008330 0.010763 -0.043134
5.69316 5.66081 10.26478 -0.200057 0.088085 -0.387494
8.01512 6.79763 5.89224 -0.032556 0.057978 -0.038979
8.08030 7.00601 13.76403 -0.024570 -0.015799 -0.068454
6.34351 7.18914 2.52059 0.008442 0.006512 -0.021361
6.28342 8.11344 9.62901 -0.012605 0.102554 -0.101917
8.63301 9.22321 6.59846 0.007867 -0.047253 -0.022748
8.55996 9.54607 13.94431 0.094898 -0.047490 -0.014195
9.56397 8.15141 4.28599 0.082895 -0.023009 -0.029959
9.09184 8.09275 11.38789 -0.994933 0.340552 2.155511
7.04670 8.88143 4.49138 -0.082250 0.045214 -0.047024
6.72133 8.83909 12.16601 -0.076183 -0.002907 -0.067964
7.52852 6.07982 8.43060 -0.001572 -0.013913 -0.053225
6.44404 5.75965 15.51905 -0.082286 0.103509 0.069000
5.03364 6.65883 7.83177 -0.023211 0.018117 -0.092574
3.98955 5.85535 15.80060 0.034610 0.288978 0.610937
5.33793 3.44621 16.31199 -0.021776 0.055343 -0.006835
5.25412 2.68587 13.68788 0.001347 0.027767 -0.022983
8.16188 7.65768 16.38711 -0.004969 -0.015554 0.063965
1.16963 3.60055 15.76401 0.013826 0.032390 0.027252
1.64851 6.34523 14.72595 -0.235460 0.082215 -0.051544
6.82956 4.74977 17.93695 0.362843 -0.026689 0.259130
4.56605 5.65578 17.95242 0.303981 0.122976 0.164496
0.96997 1.11061 2.51920 0.001824 -0.015984 -0.005000
1.91101 2.92067 1.70578 0.006014 -0.015632 0.008469
0.89969 5.98315 2.57297 0.006564 0.001941 0.000633
2.01151 7.69841 1.66639 -0.001996 -0.011519 0.026045
5.73694 0.83651 2.53741 0.004950 -0.011265 -0.020036
6.67964 2.59178 1.68331 0.003022 -0.010638 0.010597
5.73957 5.70577 2.54378 0.013899 0.012090 -0.000208
6.73312 7.44186 1.66745 0.008767 -0.018040 0.020076
5.95355 2.23153 13.16412 -0.028575 0.062000 0.011782
0.77563 0.14777 14.50571 -0.047579 -0.023728 -0.015689
7.52511 8.38983 16.32629 0.054558 0.045220 0.049808
1.44178 2.66016 15.79513 0.048359 -0.000443 0.009914
1.16338 5.97004 15.48233 -0.084438 0.011212 0.046490
7.68741 5.18080 17.82758 0.228831 -0.033113 -0.096986
5.04093 5.88862 18.77433 -0.058971 -0.294770 -0.202563
3.68235 6.27603 16.66111 0.037487 -0.297165 -0.710994
-----------------------------------------------------------------------------------
total drift: 0.071780 0.039654 0.011889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2377677577 eV
energy without entropy= -846.2507578749 energy(sigma->0) = -846.24209780
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.996 0.513 2.139
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.522 2.139
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.040
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.556 2.223
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.937 0.461 2.016
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.597 0.881 0.423 1.901
29 0.623 0.959 0.478 2.060
30 0.622 0.967 0.489 2.078
31 0.598 0.894 0.438 1.930
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.005 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.010 0.006 4.254
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.963 0.006 4.205
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.991 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.951 0.006 4.197
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.974 0.007 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.232 2.948 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.239 2.949 0.005 4.193
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.239 2.970 0.006 4.215
93 1.231 3.007 0.005 4.242
94 1.237 2.991 0.008 4.236
95 1.227 2.998 0.004 4.229
96 1.245 2.979 0.010 4.234
97 1.245 2.952 0.011 4.208
98 1.245 2.958 0.011 4.215
99 1.243 2.967 0.011 4.220
100 1.243 2.961 0.011 4.215
101 1.248 2.939 0.011 4.197
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 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.155 0.006 0.000 0.162
116 0.153 0.006 0.000 0.159
117 0.137 0.005 0.000 0.143
--------------------------------------------------
tot 108.09 239.26 16.07 363.42
total amount of memory used by VASP MPI-rank0 426128. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12062. 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): 1075.134
User time (sec): 887.952
System time (sec): 187.183
Elapsed time (sec): 1075.193
Maximum memory used (kb): 942848.
Average memory used (kb): N/A
Minor page faults: 305032
Major page faults: 0
Voluntary context switches: 21622