./iterations/neb0_image06_iter50_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 12:52:30
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 0.303 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 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 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.615- 39 1.60 99 1.62 51 1.63 94 1.65
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 1.64
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 51 1.61 57 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.618- 66 1.64 47 1.65 76 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 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.658 0.653- 92 1.63 97 1.65 82 1.68 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.66
30 0.538 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.579 0.514 0.716- 95 1.66 92 1.68 100 1.69 101 1.76 94 2.08
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 0.188 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.355 0.439 0.595- 10 1.60 7 1.63
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.513- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.659- 17 1.65 29 1.66
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.689 0.563- 14 1.61 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 0.375 0.945 0.592- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 14 1.63 12 1.64
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 0.919 0.537 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 0.782 0.201 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.110 0.653- 17 1.65 30 1.69
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.150 0.663- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.718 0.586- 28 1.66 24 1.68
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.881 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.590 0.662- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.601 0.675- 117 1.00 10 1.65 31 2.08
95 0.544 0.354 0.696- 30 1.61 31 1.66
96 0.541 0.275 0.584- 110 0.99 30 1.66
97 0.833 0.783 0.700- 112 0.97 24 1.65
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.169 0.649 0.628- 114 0.97 10 1.62
100 0.697 0.482 0.767- 115 0.97 31 1.69
101 0.469 0.594 0.766- 116 0.95 31 1.76
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 0.612 0.228 0.561- 96 0.99
111 0.082 0.015 0.619- 45 0.98
112 0.769 0.859 0.696- 97 0.97
113 0.148 0.271 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.97
115 0.783 0.532 0.765- 100 0.97
116 0.509 0.604 0.803- 101 0.95
117 0.384 0.642 0.713- 94 1.00
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
0.303039410 0.089317650 0.609382320
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342264600 0.347533710 0.536678870
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322413540 0.592642500 0.614994970
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342841950 0.840686130 0.539300100
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810686830 0.124042630 0.617528750
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834881160 0.353507550 0.536062920
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811972110 0.658318250 0.653331450
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837103700 0.855882600 0.545287910
0.963200900 0.387170590 0.650778280
0.538280470 0.227256290 0.651591300
0.578516490 0.513938860 0.716233130
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302073210 0.187800870 0.552666980
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.355231170 0.438976100 0.594603560
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195511580 0.407326840 0.513495590
0.263719420 0.072158670 0.356370560
0.151004350 0.072079970 0.637474990
0.010392970 0.146599630 0.336202620
0.896546020 0.230971300 0.658546690
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378047380 0.689452620 0.563339330
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374775670 0.945146620 0.591571650
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183979830 0.863896020 0.519716650
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919352850 0.537422150 0.679183100
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782313340 0.201101560 0.556207220
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919881130 0.428858870 0.585818640
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703042860 0.436841970 0.514371980
0.755190000 0.099409530 0.359906590
0.665646420 0.110266920 0.653193830
0.504645980 0.187864810 0.338000330
0.392179750 0.150439150 0.663015330
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828520410 0.717776850 0.586445560
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.881141980 0.978642320 0.594685380
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689727570 0.906770550 0.519154300
0.772605710 0.623934630 0.359856240
0.661010570 0.590086770 0.661571110
0.516571310 0.683355240 0.334295690
0.410669080 0.601035660 0.674957230
0.544219730 0.354306280 0.695509160
0.540588940 0.275156090 0.583543080
0.833271050 0.783228970 0.699932080
0.119810190 0.367625860 0.672994960
0.168762840 0.648851080 0.628227460
0.697141690 0.482349270 0.767158520
0.469242020 0.594277520 0.766067670
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
0.612433550 0.227703010 0.561445220
0.081514530 0.015336960 0.618985110
0.768796060 0.858959230 0.695507290
0.147686470 0.271059010 0.674254390
0.115481260 0.614043560 0.660293760
0.782956870 0.532188920 0.764772660
0.509428770 0.603962240 0.802821210
0.384321510 0.641859000 0.712634440
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
0.30303941 0.08931765 0.60938232
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34226460 0.34753371 0.53667887
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32241354 0.59264250 0.61499497
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34284195 0.84068613 0.53930010
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81068683 0.12404263 0.61752875
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83488116 0.35350755 0.53606292
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81197211 0.65831825 0.65333145
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83710370 0.85588260 0.54528791
0.96320090 0.38717059 0.65077828
0.53828047 0.22725629 0.65159130
0.57851649 0.51393886 0.71623313
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30207321 0.18780087 0.55266698
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35523117 0.43897610 0.59460356
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19551158 0.40732684 0.51349559
0.26371942 0.07215867 0.35637056
0.15100435 0.07207997 0.63747499
0.01039297 0.14659963 0.33620262
0.89654602 0.23097130 0.65854669
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37804738 0.68945262 0.56333933
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37477567 0.94514662 0.59157165
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18397983 0.86389602 0.51971665
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91935285 0.53742215 0.67918310
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78231334 0.20110156 0.55620722
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91988113 0.42885887 0.58581864
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70304286 0.43684197 0.51437198
0.75519000 0.09940953 0.35990659
0.66564642 0.11026692 0.65319383
0.50464598 0.18786481 0.33800033
0.39217975 0.15043915 0.66301533
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82852041 0.71777685 0.58644556
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88114198 0.97864232 0.59468538
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68972757 0.90677055 0.51915430
0.77260571 0.62393463 0.35985624
0.66101057 0.59008677 0.66157111
0.51657131 0.68335524 0.33429569
0.41066908 0.60103566 0.67495723
0.54421973 0.35430628 0.69550916
0.54058894 0.27515609 0.58354308
0.83327105 0.78322897 0.69993208
0.11981019 0.36762586 0.67299496
0.16876284 0.64885108 0.62822746
0.69714169 0.48234927 0.76715852
0.46924202 0.59427752 0.76606767
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
0.61243355 0.22770301 0.56144522
0.08151453 0.01533696 0.61898511
0.76879606 0.85895923 0.69550729
0.14768647 0.27105901 0.67425439
0.11548126 0.61404356 0.66029376
0.78295687 0.53218892 0.76477266
0.50942877 0.60396224 0.80282121
0.38432151 0.64185900 0.71263444
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95291298 0.87033976 14.27641399
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33513579 3.38647968 12.57314083
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14170071 5.77489817 14.40790536
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34076167 8.19191467 12.63455017
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89959189 1.20871108 14.46726595
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13534919 3.44469069 12.55871055
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91211607 6.41486369 15.30604014
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15700633 8.33999394 12.77483066
9.38573779 3.77271412 15.24622529
5.24517715 2.21445801 15.26527247
5.63724980 5.00798471 16.77968058
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94349802 1.82999177 12.94770515
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.46148619 4.27752359 13.93018193
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90512740 3.96912307 12.03001036
2.56976642 0.70313717 8.34893544
1.47143471 0.70237029 14.93456007
0.10127243 1.42851371 7.87644740
8.73623131 2.25065826 15.42822112
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68381465 6.71824695 13.19773355
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65193406 9.20981111 13.85915131
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79275834 8.41807927 12.17575537
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95846836 5.23681340 15.91168433
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62311153 1.95959795 13.03064476
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96361609 4.17893806 13.72437164
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85067460 4.25672795 12.05054215
7.35881302 0.96867827 8.43177642
6.48627172 1.07447615 15.30281603
4.91743192 1.83061483 7.91856357
3.82152498 1.46592722 15.53291099
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07336800 6.99424731 13.73905892
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.58612942 9.53620393 13.93209878
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72092615 8.83586241 12.16258081
7.52851727 6.07981869 8.43059684
6.44109852 5.74999431 15.49907626
5.03363615 6.65883213 7.83177245
4.00169093 5.85668380 15.81268200
5.30305120 3.45247377 16.29416604
5.26767162 2.68120899 13.67106054
8.11965976 7.63203372 16.39778479
1.16746883 3.58226402 15.76671056
1.64447912 6.32261256 14.71791190
6.79317171 4.70016564 17.97274432
4.57244440 5.79083032 17.94718823
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
5.96774849 2.21881099 13.15335895
0.79430366 0.14944825 14.50138508
7.49139482 8.36997360 16.29412223
1.43910422 2.64128573 15.79621609
1.12528635 5.98343694 15.46915092
7.62938229 5.18581914 17.91684915
4.96403695 5.88520133 18.80823841
3.74495178 6.25447949 16.69537162
--------------------------------------------------------------------------------------------------------
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 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. 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) : 0.4239169E+04 (-0.2386258E+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 = 45996.90536640
-Hartree energ DENC = -76104.21627901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24887980
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01082309
eigenvalues EBANDS = -1926.81759151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.16946899 eV
energy without entropy = 4239.18029208 energy(sigma->0) = 4239.17307669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667662E+04 (-0.4570732E+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 = 45996.90536640
-Hartree energ DENC = -76104.21627901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24887980
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02107829
eigenvalues EBANDS = -6594.51145332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.49249143 eV
energy without entropy = -428.51356972 energy(sigma->0) = -428.49951753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138295E+03 (-0.5115856E+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 = 45996.90536640
-Hartree energ DENC = -76104.21627901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24887980
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01887942
eigenvalues EBANDS = -7108.33876059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.32199758 eV
energy without entropy = -942.34087700 energy(sigma->0) = -942.32829072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1226124E+02 (-0.1221518E+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 = 45996.90536640
-Hartree energ DENC = -76104.21627901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24887980
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01906179
eigenvalues EBANDS = -7120.60018740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.58324202 eV
energy without entropy = -954.60230381 energy(sigma->0) = -954.58959595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3963419E+00 (-0.3957921E+00)
number of electron 560.0000375 magnetization
augmentation part 51.9027757 magnetization
Broyden mixing:
rms(total) = 0.81116E+01 rms(broyden)= 0.81060E+01
rms(prec ) = 0.84236E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -76104.21627901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.24887980
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01882510
eigenvalues EBANDS = -7120.99629260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.97958391 eV
energy without entropy = -954.99840901 energy(sigma->0) = -954.98585894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079967E+03 (-0.4700970E+02)
number of electron 560.0000322 magnetization
augmentation part 42.2656992 magnetization
Broyden mixing:
rms(total) = 0.37519E+01 rms(broyden)= 0.37496E+01
rms(prec ) = 0.37848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77416.82054230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.04373130
PAW double counting = 45830.38031974 -45433.73585354
entropy T*S EENTRO = 0.01174265
eigenvalues EBANDS = -5760.48482991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98289467 eV
energy without entropy = -846.99463731 energy(sigma->0) = -846.98680888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4550447E+00 (-0.1454089E+01)
number of electron 560.0000320 magnetization
augmentation part 41.5785642 magnetization
Broyden mixing:
rms(total) = 0.14575E+01 rms(broyden)= 0.14572E+01
rms(prec ) = 0.14858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.2762 1.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77631.25409835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.15318281
PAW double counting = 65370.30533710 -64973.34930292
entropy T*S EENTRO = 0.01161161
eigenvalues EBANDS = -5557.01711756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52784993 eV
energy without entropy = -846.53946153 energy(sigma->0) = -846.53172046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3493484E+00 (-0.9602077E-01)
number of electron 560.0000322 magnetization
augmentation part 41.7935349 magnetization
Broyden mixing:
rms(total) = 0.59677E+00 rms(broyden)= 0.59675E+00
rms(prec ) = 0.61459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0847 1.0847 2.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77734.44600235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.07347029
PAW double counting = 75273.17504205 -74876.27096255
entropy T*S EENTRO = 0.01161663
eigenvalues EBANDS = -5457.34420297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17850150 eV
energy without entropy = -846.19011813 energy(sigma->0) = -846.18237371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6645468E-01 (-0.4214236E-01)
number of electron 560.0000322 magnetization
augmentation part 41.7180558 magnetization
Broyden mixing:
rms(total) = 0.86327E-01 rms(broyden)= 0.86284E-01
rms(prec ) = 0.98836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.5181 1.0372 1.0372 1.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77868.02831648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00959669
PAW double counting = 83137.70898601 -82741.37364566
entropy T*S EENTRO = 0.01160993
eigenvalues EBANDS = -5329.06281470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11204682 eV
energy without entropy = -846.12365675 energy(sigma->0) = -846.11591680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3606222E-02 (-0.6870473E-02)
number of electron 560.0000321 magnetization
augmentation part 41.6755376 magnetization
Broyden mixing:
rms(total) = 0.57495E-01 rms(broyden)= 0.57465E-01
rms(prec ) = 0.67961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
2.5571 1.6814 1.0251 1.0251 0.6817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77895.45406866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57073185
PAW double counting = 82681.14980362 -82284.77422776
entropy T*S EENTRO = 0.01160699
eigenvalues EBANDS = -5302.23482403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10844060 eV
energy without entropy = -846.12004759 energy(sigma->0) = -846.11230960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5501380E-02 (-0.6640843E-03)
number of electron 560.0000321 magnetization
augmentation part 41.6889624 magnetization
Broyden mixing:
rms(total) = 0.32121E-01 rms(broyden)= 0.32117E-01
rms(prec ) = 0.43532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
2.4914 2.2860 1.0334 1.0334 1.0244 1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77909.69237079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69707710
PAW double counting = 82472.93528403 -82076.47267510
entropy T*S EENTRO = 0.01160994
eigenvalues EBANDS = -5288.20440178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10293922 eV
energy without entropy = -846.11454916 energy(sigma->0) = -846.10680920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5214476E-02 (-0.7516455E-03)
number of electron 560.0000321 magnetization
augmentation part 41.6892706 magnetization
Broyden mixing:
rms(total) = 0.12459E-01 rms(broyden)= 0.12446E-01
rms(prec ) = 0.23484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
2.9368 2.5153 1.1480 1.1480 0.9086 0.9349 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77931.84446707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85382995
PAW double counting = 82145.88528252 -81749.35231149
entropy T*S EENTRO = 0.01161931
eigenvalues EBANDS = -5266.27421535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09772474 eV
energy without entropy = -846.10934405 energy(sigma->0) = -846.10159784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.9205633E-04 (-0.4845273E-03)
number of electron 560.0000321 magnetization
augmentation part 41.6948942 magnetization
Broyden mixing:
rms(total) = 0.14789E-01 rms(broyden)= 0.14783E-01
rms(prec ) = 0.19857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
3.1562 2.5377 1.1686 1.1686 1.1454 1.1454 0.8826 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77948.62172235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93830040
PAW double counting = 82058.91568890 -81662.33226743
entropy T*S EENTRO = 0.01162990
eigenvalues EBANDS = -5249.63179949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09763268 eV
energy without entropy = -846.10926259 energy(sigma->0) = -846.10150932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3093894E-02 (-0.3403963E-03)
number of electron 560.0000321 magnetization
augmentation part 41.6928971 magnetization
Broyden mixing:
rms(total) = 0.10263E-01 rms(broyden)= 0.10253E-01
rms(prec ) = 0.13601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6376
3.6237 2.4432 2.4432 1.1335 1.1335 0.9751 0.9751 1.0057 1.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77959.43479101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97876307
PAW double counting = 82108.70975043 -81712.12565057
entropy T*S EENTRO = 0.01163349
eigenvalues EBANDS = -5238.86296938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10072658 eV
energy without entropy = -846.11236007 energy(sigma->0) = -846.10460441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5187428E-02 (-0.1478740E-03)
number of electron 560.0000321 magnetization
augmentation part 41.6919093 magnetization
Broyden mixing:
rms(total) = 0.42342E-02 rms(broyden)= 0.42277E-02
rms(prec ) = 0.58776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7473
5.0916 2.7816 2.4804 1.0830 1.0830 1.1048 1.1048 0.9197 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77971.40756865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01265403
PAW double counting = 82224.72908646 -81828.15221722
entropy T*S EENTRO = 0.01164723
eigenvalues EBANDS = -5226.92205324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10591401 eV
energy without entropy = -846.11756123 energy(sigma->0) = -846.10979642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2233966E-02 (-0.5898222E-04)
number of electron 560.0000321 magnetization
augmentation part 41.6894016 magnetization
Broyden mixing:
rms(total) = 0.38558E-02 rms(broyden)= 0.38538E-02
rms(prec ) = 0.45140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
5.4321 2.7588 2.4862 1.0828 1.0828 0.9332 0.9332 1.0275 1.0275 0.9697
0.9697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77976.14594750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02397693
PAW double counting = 82224.54856263 -81827.97722933
entropy T*S EENTRO = 0.01165149
eigenvalues EBANDS = -5222.19169958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10814797 eV
energy without entropy = -846.11979946 energy(sigma->0) = -846.11203180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1023122E-02 (-0.1574373E-04)
number of electron 560.0000321 magnetization
augmentation part 41.6901257 magnetization
Broyden mixing:
rms(total) = 0.23895E-02 rms(broyden)= 0.23885E-02
rms(prec ) = 0.29314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7688
5.9009 2.7534 2.4634 1.5197 1.5197 1.1153 1.1153 0.9699 0.9440 0.9440
0.9900 0.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77976.92924550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01779116
PAW double counting = 82211.99729032 -81815.42450306
entropy T*S EENTRO = 0.01165105
eigenvalues EBANDS = -5221.40469246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10917109 eV
energy without entropy = -846.12082215 energy(sigma->0) = -846.11305478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1078966E-02 (-0.4479449E-05)
number of electron 560.0000321 magnetization
augmentation part 41.6901433 magnetization
Broyden mixing:
rms(total) = 0.11369E-02 rms(broyden)= 0.11363E-02
rms(prec ) = 0.15442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8827
7.1909 3.2127 2.5282 2.3645 0.9577 0.9577 1.1733 1.1733 1.0281 1.0281
0.9890 0.9890 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77977.71063638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01462679
PAW double counting = 82200.80659573 -81804.23542959
entropy T*S EENTRO = 0.01165146
eigenvalues EBANDS = -5220.61959547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11025006 eV
energy without entropy = -846.12190153 energy(sigma->0) = -846.11413388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.6151836E-03 (-0.3015614E-05)
number of electron 560.0000321 magnetization
augmentation part 41.6903342 magnetization
Broyden mixing:
rms(total) = 0.86560E-03 rms(broyden)= 0.86527E-03
rms(prec ) = 0.10184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
7.3670 3.2581 2.5138 2.4421 1.3145 1.3145 0.9908 0.9908 1.0593 1.0593
1.0660 1.0193 0.9027 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77978.24975804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01069486
PAW double counting = 82196.87945049 -81800.30930086
entropy T*S EENTRO = 0.01165250
eigenvalues EBANDS = -5220.07614160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11086524 eV
energy without entropy = -846.12251775 energy(sigma->0) = -846.11474941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1333712E-03 (-0.3029194E-05)
number of electron 560.0000321 magnetization
augmentation part 41.6902754 magnetization
Broyden mixing:
rms(total) = 0.68619E-03 rms(broyden)= 0.68512E-03
rms(prec ) = 0.77487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
7.4800 3.3206 2.6184 2.4577 1.2167 1.2167 1.0971 1.0971 0.9743 0.9051
0.9051 1.0481 1.0481 0.9485 0.9485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77978.27963329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01193041
PAW double counting = 82196.29190246 -81799.72122730
entropy T*S EENTRO = 0.01165316
eigenvalues EBANDS = -5220.04816144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11099862 eV
energy without entropy = -846.12265178 energy(sigma->0) = -846.11488300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5222928E-04 (-0.4257173E-06)
number of electron 560.0000321 magnetization
augmentation part 41.6903764 magnetization
Broyden mixing:
rms(total) = 0.39758E-03 rms(broyden)= 0.39745E-03
rms(prec ) = 0.46858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8635
7.6823 3.6673 2.7133 2.4525 1.5655 1.5655 1.1015 1.1015 0.9927 0.9927
1.0952 1.0952 1.0839 0.8688 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77978.27301578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01143805
PAW double counting = 82195.56007843 -81798.98878045
entropy T*S EENTRO = 0.01165302
eigenvalues EBANDS = -5220.05496151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11105084 eV
energy without entropy = -846.12270387 energy(sigma->0) = -846.11493519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5327162E-04 (-0.3694906E-06)
number of electron 560.0000321 magnetization
augmentation part 41.6903497 magnetization
Broyden mixing:
rms(total) = 0.20572E-03 rms(broyden)= 0.20548E-03
rms(prec ) = 0.24572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9039
8.1326 4.4673 2.8727 2.4892 1.8436 1.3305 1.3305 1.0266 1.0266 0.9777
0.9777 1.1345 1.0266 1.0266 0.9240 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77978.29148297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01227607
PAW double counting = 82196.22111443 -81799.64936786
entropy T*S EENTRO = 0.01165322
eigenvalues EBANDS = -5220.03783439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11110412 eV
energy without entropy = -846.12275733 energy(sigma->0) = -846.11498852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1273024E-04 (-0.2039480E-06)
number of electron 560.0000321 magnetization
augmentation part 41.6902989 magnetization
Broyden mixing:
rms(total) = 0.21385E-03 rms(broyden)= 0.21377E-03
rms(prec ) = 0.23393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8950
8.1492 4.6955 2.8875 2.5180 2.0278 1.3804 1.3804 1.1499 1.1499 0.9907
0.9907 1.0669 1.0669 1.0402 1.0402 0.8450 0.8656 0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77978.30364407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01283850
PAW double counting = 82196.50035409 -81799.92847863
entropy T*S EENTRO = 0.01165329
eigenvalues EBANDS = -5220.02637743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11111685 eV
energy without entropy = -846.12277014 energy(sigma->0) = -846.11500128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2946537E-05 (-0.1096206E-06)
number of electron 560.0000321 magnetization
augmentation part 41.6902989 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.90536640
-Hartree energ DENC = -77978.30255336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01289810
PAW double counting = 82196.94645611 -81800.37460794
entropy T*S EENTRO = 0.01165330
eigenvalues EBANDS = -5220.02750339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11111979 eV
energy without entropy = -846.12277309 energy(sigma->0) = -846.11500423
--------------------------------------------------------------------------------------------------------
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 -90.2164 2 -90.2464 3 -90.0531 4 -89.9887 5 -89.9505
6 -90.2122 7 -90.2441 8 -90.1033 9 -90.1910 10 -89.9664
11 -89.9677 12 -90.3200 13 -90.2019 14 -90.1441 15 -90.3465
16 -90.2256 17 -90.9595 18 -90.0018 19 -90.2360 20 -90.1819
21 -90.2636 22 -90.1363 23 -90.1219 24 -90.4317 25 -89.9862
26 -90.4163 27 -90.1796 28 -91.1005 29 -90.5651 30 -90.3836
31 -90.3028 32 -75.5003 33 -76.2073 34 -76.1201 35 -75.9032
36 -76.5127 37 -76.0089 38 -76.1136 39 -75.8162 40 -76.0745
41 -76.0883 42 -76.0820 43 -75.6374 44 -76.1205 45 -76.1661
46 -76.1254 47 -76.5086 48 -75.5255 49 -75.8881 50 -76.0743
51 -76.0477 52 -76.4957 53 -76.1139 54 -76.1291 55 -76.0797
56 -76.0659 57 -76.1633 58 -76.0656 59 -76.2234 60 -76.0502
61 -76.0120 62 -76.3119 63 -75.5303 64 -76.3712 65 -76.1033
66 -76.7191 67 -76.5588 68 -76.2944 69 -76.0822 70 -76.3928
71 -76.0842 72 -76.2028 73 -76.0663 74 -76.3564 75 -76.1867
76 -76.4276 77 -76.2114 78 -76.0922 79 -75.5536 80 -75.9781
81 -76.0638 82 -76.3237 83 -76.5554 84 -76.1079 85 -76.1254
86 -76.7356 87 -76.0655 88 -76.4011 89 -76.0527 90 -76.3012
91 -76.0980 92 -75.7372 93 -76.1141 94 -76.4726 95 -75.9843
96 -76.2553 97 -76.0546 98 -76.1756 99 -75.9359 100 -75.1555
101 -75.8476 102 -38.9878 103 -40.7348 104 -39.0265 105 -40.7103
106 -38.9992 107 -40.7699 108 -39.0310 109 -40.7700 110 -40.1972
111 -40.1994 112 -40.3271 113 -40.0497 114 -40.0503 115 -39.5756
116 -40.2210 117 -39.8567
E-fermi : -1.7625 XC(G=0): -6.1291 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7777 2.00000
3 -21.6739 2.00000
4 -21.5735 2.00000
5 -21.5228 2.00000
6 -21.4798 2.00000
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206 -4.1836 2.00000
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213 -4.0040 2.00000
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250 -3.1702 2.00000
251 -3.1446 2.00000
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255 -3.0723 2.00000
256 -3.0467 2.00000
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258 -3.0352 2.00000
259 -3.0133 2.00000
260 -2.9942 2.00000
261 -2.9710 2.00000
262 -2.9595 2.00000
263 -2.9448 2.00000
264 -2.9197 2.00000
265 -2.8458 2.00000
266 -2.8221 2.00000
267 -2.7781 2.00000
268 -2.7709 2.00000
269 -2.7392 2.00000
270 -2.7282 2.00000
271 -2.7052 2.00000
272 -2.6492 2.00000
273 -2.6300 2.00000
274 -2.6023 2.00000
275 -2.5862 2.00000
276 -2.5650 2.00000
277 -2.5280 2.00000
278 -2.4622 2.00001
279 -2.3718 2.00014
280 -1.9335 2.00565
281 2.6911 -0.00000
282 3.0838 -0.00000
283 3.6736 0.00000
284 4.1208 0.00000
285 4.3606 0.00000
286 4.3879 0.00000
287 4.4981 0.00000
288 4.6397 0.00000
289 4.6982 0.00000
290 4.8897 0.00000
291 4.9654 0.00000
292 5.0851 0.00000
293 5.1365 0.00000
294 5.2362 0.00000
295 5.2652 0.00000
296 5.3542 0.00000
297 5.3793 0.00000
298 5.4412 0.00000
299 5.5659 0.00000
300 5.5884 0.00000
301 5.6567 0.00000
302 5.7252 0.00000
303 5.8088 0.00000
304 5.8629 0.00000
305 5.8927 0.00000
306 5.9757 0.00000
307 6.0213 0.00000
308 6.0638 0.00000
309 6.1522 0.00000
310 6.2034 0.00000
311 6.2131 0.00000
312 6.2602 0.00000
313 6.3307 0.00000
314 6.3515 0.00000
315 6.3734 0.00000
316 6.4150 0.00000
317 6.4498 0.00000
318 6.4863 0.00000
319 6.4970 0.00000
320 6.5490 0.00000
321 6.5909 0.00000
322 6.6098 0.00000
323 6.6226 0.00000
324 6.6592 0.00000
325 6.7007 0.00000
326 6.7138 0.00000
327 6.7621 0.00000
328 6.7790 0.00000
329 6.8159 0.00000
330 6.8461 0.00000
331 6.8696 0.00000
332 6.8880 0.00000
333 6.9106 0.00000
334 6.9487 0.00000
335 6.9948 0.00000
336 6.9996 0.00000
337 7.0397 0.00000
338 7.0733 0.00000
339 7.1052 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7613 2.00000
3 -21.6815 2.00000
4 -21.6146 2.00000
5 -21.5211 2.00000
6 -21.4998 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
19.199 26.791 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.791 37.391 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.985 -0.000
-0.001 -0.002 0.000 -0.000 4.282 0.000 -0.000 7.985
-0.004 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.902
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.011 0.074 -0.081 -0.006 -0.033
-7.077 3.881 -0.116 -0.006 -0.041 0.046 0.004 0.019
0.198 -0.116 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.041 -0.118 0.021 5.975 0.046 -0.009 -1.965
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-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 57456.29963 57320.16393-68779.74651 -16.37357 334.54331 -105.77371
Hartree 67515.00563 67093.81565-56630.49410 24.35989 332.09611 -16.58373
E(xc) -2610.97436 -2609.46881 -2610.54066 0.74526 -0.16866 -0.27623
Local ************************117520.48393 15.14825 -671.24896 81.78173
n-local -804.48680 -796.12149 -781.91345 -9.83037 -1.11382 -4.06441
augment 336.91554 331.80476 329.09546 -0.23037 0.42866 3.01798
Kinetic 10553.43819 10471.03275 10426.64534 -5.00416 6.12038 45.57899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6126242 -25.7699191 -42.8728087 8.8149424 0.6570271 3.6806131
in kB -11.9651037 -18.5605687 -30.8787819 6.3488885 0.4732183 2.6509308
external PRESSURE = -20.4681514 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.101E+03 0.772E+02 -.913E+03 0.878E+02 -.103E+03 0.936E+03 0.136E+02 0.259E+02 -.234E+02 0.339E-03 -.376E-03 0.425E-03
0.152E+03 -.119E+03 -.869E+03 -.181E+03 0.124E+03 0.852E+03 0.288E+02 -.536E+01 0.150E+02 -.145E-03 -.486E-03 0.244E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.461E-04 0.101E-03 0.166E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.933E-04 -.131E-03 0.785E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.514E-04 0.116E-03 0.786E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.897E-04 0.514E-04 0.823E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.596E-04 0.109E-03 0.573E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.365E-05 -.121E-03 0.819E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.498E-04 0.104E-03 0.126E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.176E-04 0.415E-04 0.102E-03
-.310E+02 0.437E+02 -.302E+02 0.364E+02 -.472E+02 0.260E+02 -.542E+01 0.353E+01 0.426E+01 0.104E-03 -.578E-04 0.316E-04
0.468E+02 0.546E+02 -.939E+02 -.526E+02 -.593E+02 0.904E+02 0.581E+01 0.465E+01 0.344E+01 0.133E-04 0.113E-03 0.114E-03
0.496E+02 -.753E+02 -.144E+03 -.546E+02 0.816E+02 0.143E+03 0.519E+01 -.631E+01 0.638E+00 0.761E-04 -.486E-04 0.621E-04
-.248E+02 0.753E+02 -.160E+03 0.272E+02 -.830E+02 0.161E+03 -.243E+01 0.775E+01 -.364E+00 -.859E-04 0.448E-04 0.165E-03
0.331E+02 -.264E+01 -.196E+03 -.376E+02 -.121E+00 0.202E+03 0.456E+01 0.271E+01 -.630E+01 -.445E-04 -.312E-04 0.121E-03
-.860E+02 -.396E+02 -.147E+03 0.934E+02 0.436E+02 0.146E+03 -.729E+01 -.407E+01 0.284E+00 0.143E-03 -.275E-04 0.290E-04
-.174E+02 -.258E+02 -.196E+03 0.215E+02 0.267E+02 0.205E+03 -.360E+01 -.935E+00 -.821E+01 0.485E-05 -.831E-04 -.455E-04
0.518E+02 -.642E+02 -.191E+03 -.539E+02 0.671E+02 0.197E+03 0.176E+01 -.286E+01 -.647E+01 0.522E-05 -.707E-04 0.115E-04
-----------------------------------------------------------------------------------------------
-.104E+03 -.767E+02 0.621E+02 0.547E-12 0.469E-12 0.654E-12 0.104E+03 0.767E+02 -.621E+02 0.185E-02 -.400E-02 0.342E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.004314 0.099604 0.131888
3.60745 1.20693 7.19747 -0.068900 -0.054165 0.003863
2.95291 0.87034 14.27641 0.030408 -0.019714 0.001091
0.94443 3.87244 3.50819 -0.011844 -0.033763 0.051571
0.87618 3.72096 10.83849 -0.187804 0.432670 -0.581502
3.39064 3.61268 5.35788 -0.004787 0.016658 -0.003368
3.33514 3.38648 12.57314 0.170950 -0.091163 -0.224608
1.22142 6.14950 8.95038 -0.105143 -0.209054 0.275559
3.66488 6.08197 7.18600 -0.017650 0.004957 0.121165
3.14170 5.77490 14.40791 0.030777 0.149789 0.225361
1.07195 8.73013 3.43572 0.003442 -0.001876 0.048750
0.82611 8.53496 10.86184 0.370079 -0.182148 0.073730
3.47007 8.49364 5.35472 -0.006181 -0.041062 -0.006277
3.34076 8.19191 12.63455 0.047900 0.054242 -0.144903
6.05402 1.68671 9.06180 0.026602 -0.033220 -0.128460
8.43817 0.96283 7.22206 0.069455 -0.018547 -0.028719
7.89959 1.20871 14.46727 -0.118853 -0.003083 0.027267
5.77992 3.59475 3.48153 0.051938 -0.013860 0.063361
5.81259 4.13731 10.80144 -0.252641 0.812650 -0.138726
8.21829 3.38571 5.37797 0.023891 0.041749 -0.005463
8.13535 3.44469 12.55871 -0.021800 -0.001957 0.009909
6.12592 6.61369 9.02469 -0.059696 -0.058996 0.191880
8.50051 5.89070 7.14882 0.058032 0.032154 0.101324
7.91212 6.41486 15.30604 -0.050858 0.021967 0.073642
5.85112 8.47203 3.45956 0.038307 0.000377 0.079233
5.71534 9.01134 10.85393 0.338861 -0.678757 0.598913
8.31669 8.28469 5.30648 -0.001103 0.006183 -0.030552
8.15701 8.33999 12.77483 -0.063044 -0.074431 0.105383
9.38574 3.77271 15.24623 -0.056121 0.150099 0.099749
5.24518 2.21446 15.26527 0.058172 0.032900 0.147097
5.63725 5.00798 16.77968 -0.117040 0.187484 0.513524
0.66226 0.16681 2.42295 -0.010013 -0.011303 -0.010952
0.75887 0.29854 10.27441 -0.104176 -0.001580 -0.064236
2.90234 2.36454 6.28998 0.000679 0.026102 -0.001808
2.94350 1.82999 12.94771 -0.039073 -0.105705 -0.026115
1.46938 2.63659 2.52250 0.010028 0.029751 -0.018250
1.48663 2.71351 9.72389 -0.026168 -0.186643 -0.122827
4.03951 4.78911 6.27773 0.019840 -0.093681 -0.045781
3.46149 4.27752 13.93018 -0.060562 -0.045653 0.080019
4.49760 3.02877 4.31449 0.042358 -0.020512 -0.027435
4.33448 3.67200 11.26242 -0.455400 -0.666620 1.195991
2.13493 4.26225 4.55615 -0.054858 0.022114 -0.017777
1.90513 3.96912 12.03001 -0.035370 0.016517 0.039174
2.56977 0.70314 8.34894 0.037707 -0.005387 -0.049463
1.47143 0.70237 14.93456 -0.051428 0.004107 0.005042
0.10127 1.42851 7.87645 -0.045903 0.019684 -0.058224
8.73623 2.25066 15.42822 0.081614 -0.002359 -0.008711
0.45962 5.08884 2.57202 -0.005556 -0.000307 -0.003585
0.65559 5.15467 10.10537 -0.260475 0.173502 -0.465034
2.96912 7.25033 6.28584 -0.016967 0.067991 -0.046965
3.68381 6.71825 13.19773 -0.012692 -0.023869 -0.142404
1.58035 7.44972 2.50044 0.007559 -0.013980 -0.014926
1.36834 7.60243 9.65692 -0.036419 0.115470 -0.000522
4.07443 9.68731 6.28742 0.019532 -0.047961 -0.015776
3.65193 9.20981 13.85915 -0.006212 0.030339 0.043446
4.60886 7.90561 4.34981 0.031377 0.003524 -0.012756
4.25067 8.49844 11.33230 0.255351 0.101143 -0.240533
2.24022 9.12930 4.50392 -0.039987 0.024883 -0.013191
1.79276 8.41808 12.17576 -0.113842 0.041372 -0.065110
2.66471 5.64461 8.39878 0.067573 0.023426 -0.099851
0.24468 6.27738 7.66230 -0.024938 0.060892 -0.105878
8.95847 5.23681 15.91168 0.035450 0.179520 -0.059912
5.40179 9.64412 2.45033 0.005116 -0.013041 -0.020381
5.57307 0.80063 10.34514 0.086179 -0.038080 0.209602
7.93010 1.91788 6.01076 -0.027840 0.041178 0.002482
7.62311 1.95960 13.03064 -0.003104 -0.007486 0.028204
6.30340 2.32626 2.53849 -0.015320 0.014477 -0.014977
6.38445 3.18246 9.61212 0.078333 -0.085872 0.136534
8.53081 4.35370 6.64493 -0.009975 -0.107563 -0.073592
8.96362 4.17894 13.72437 0.019112 0.012335 0.004476
9.46665 3.22759 4.35691 0.072237 -0.025945 -0.038415
9.18737 3.20005 11.41404 1.179667 -0.343928 -1.833379
6.94432 3.96806 4.55966 -0.063584 0.016343 -0.024516
6.85067 4.25673 12.05054 -0.016629 0.041542 -0.028396
7.35881 0.96868 8.43178 -0.068741 0.019872 0.038332
6.48627 1.07448 15.30282 -0.195680 0.030721 -0.042592
4.91743 1.83061 7.91856 0.045387 0.006977 0.040662
3.82152 1.46593 15.53291 0.039874 0.059279 -0.150835
5.36508 4.78358 2.47861 -0.008398 0.010004 -0.040367
5.69316 5.66081 10.26478 -0.193603 0.082026 -0.376403
8.01512 6.79763 5.89224 -0.031931 0.056653 -0.035557
8.07337 6.99425 13.73906 0.034952 0.009667 0.184718
6.34351 7.18914 2.52059 0.008069 0.007579 -0.018161
6.28342 8.11344 9.62901 -0.010377 0.095931 -0.115747
8.63301 9.22321 6.59846 0.009151 -0.044122 -0.018347
8.58613 9.53620 13.93210 -0.016845 0.029224 0.001735
9.56397 8.15141 4.28599 0.080725 -0.023228 -0.025740
9.09184 8.09275 11.38789 -0.860976 0.336756 1.951397
7.04670 8.88143 4.49138 -0.079527 0.045318 -0.042537
6.72093 8.83586 12.16258 -0.020476 0.043850 -0.016572
7.52852 6.07982 8.43060 -0.001446 -0.014329 -0.050127
6.44110 5.74999 15.49908 -0.099164 -0.042435 0.230090
5.03364 6.65883 7.83177 -0.022538 0.016818 -0.090281
4.00169 5.85668 15.81268 0.021679 -0.052503 -0.074735
5.30305 3.45247 16.29417 0.111066 0.125531 0.064229
5.26767 2.68121 13.67106 0.013882 -0.087267 0.159222
8.11966 7.63203 16.39778 0.060495 0.025474 -0.146617
1.16747 3.58226 15.76671 0.049193 0.046108 -0.025041
1.64448 6.32261 14.71791 -0.242424 0.106001 -0.073985
6.79317 4.70017 17.97274 0.044828 0.034098 -0.270544
4.57244 5.79083 17.94719 0.166799 -0.602617 -1.361586
0.96997 1.11061 2.51920 0.001852 -0.015771 -0.006274
1.91101 2.92067 1.70578 0.005988 -0.015783 0.006935
0.89969 5.98315 2.57297 0.006772 0.002791 -0.000483
2.01151 7.69841 1.66639 -0.001971 -0.011147 0.024275
5.73694 0.83651 2.53741 0.005068 -0.011025 -0.021398
6.67964 2.59178 1.68331 0.003227 -0.010863 0.008701
5.73957 5.70577 2.54378 0.014188 0.012989 -0.001320
6.73312 7.44186 1.66745 0.008835 -0.017688 0.018069
5.96775 2.21881 13.15336 -0.070501 0.067083 0.023544
0.79430 0.14945 14.50139 -0.067496 -0.027617 -0.000621
7.49139 8.36997 16.29412 0.111797 -0.014541 0.090575
1.43910 2.64129 15.79622 0.028410 0.004230 0.013442
1.12529 5.98344 15.46915 0.050443 -0.045249 0.032210
7.62938 5.18582 17.91685 0.136754 -0.025709 -0.068209
4.96404 5.88520 18.80824 0.586674 -0.028978 0.928718
3.74495 6.25448 16.69537 -0.346899 0.069472 -0.367748
-----------------------------------------------------------------------------------
total drift: 0.060891 0.015356 0.039826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1111197929 eV
energy without entropy= -846.1227730912 energy(sigma->0) = -846.11500423
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.934 0.480 2.021
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.992 0.512 2.132
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.625 0.994 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.931 0.455 2.004
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.518 2.116
28 0.598 0.886 0.427 1.912
29 0.624 0.961 0.479 2.064
30 0.621 0.959 0.482 2.062
31 0.592 0.867 0.414 1.872
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.981 0.006 4.223
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 3.009 0.006 4.253
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 1.237 3.009 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.237 2.965 0.006 4.208
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.995 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.950 0.006 4.196
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 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.239 2.951 0.006 4.196
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
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 1.229 2.959 0.004 4.192
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.006 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.982 0.004 4.216
91 1.231 3.007 0.005 4.244
92 1.240 2.968 0.006 4.213
93 1.231 3.007 0.005 4.242
94 1.235 2.997 0.008 4.240
95 1.227 2.992 0.004 4.223
96 1.246 2.976 0.010 4.232
97 1.245 2.947 0.011 4.204
98 1.245 2.958 0.011 4.214
99 1.241 2.969 0.010 4.220
100 1.244 2.948 0.010 4.202
101 1.245 2.948 0.011 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.149 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.161 0.006 0.000 0.168
117 0.137 0.006 0.000 0.143
--------------------------------------------------
tot 108.08 239.24 16.05 363.37
total amount of memory used by VASP MPI-rank0 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. 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): 1090.382
User time (sec): 899.145
System time (sec): 191.237
Elapsed time (sec): 1090.780
Maximum memory used (kb): 941240.
Average memory used (kb): N/A
Minor page faults: 306276
Major page faults: 0
Voluntary context switches: 22780