iterations/neb0_image06_iter41_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 09:19:10
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 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.63 35 1.63
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 39 1.64 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 0.324 0.594 0.616- 39 1.62 94 1.62 99 1.63 51 1.63
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 51 1.62 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 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 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 0.353 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 0.811 0.657 0.653- 92 1.63 97 1.64 82 1.67 62 1.68
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 1.67
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.855 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.963 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.539 0.227 0.652- 95 1.62 78 1.62 96 1.65 76 1.68
31 0.578 0.515 0.717- 95 1.67 100 1.68 92 1.69 101 1.74 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 1.63 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 0.357 0.439 0.595- 10 1.62 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.152 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 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 0.378 0.690 0.564- 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 0.945 0.592- 3 1.62 14 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 0.519- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.919 0.538 0.679- 29 1.66 24 1.68
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 0.783 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 1.58 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 0.665 0.109 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.62 3 1.63
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 0.717 0.587- 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 0.883 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.67
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.660 0.590 0.661- 24 1.63 31 1.69
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.603 0.676- 117 1.00 10 1.62 31 2.08
95 0.544 0.355 0.695- 30 1.62 31 1.67
96 0.541 0.273 0.584- 110 0.98 30 1.65
97 0.831 0.781 0.699- 112 0.97 24 1.64
98 0.120 0.367 0.673- 113 0.98 29 1.63
99 0.168 0.648 0.628- 114 0.97 10 1.63
100 0.695 0.483 0.767- 115 0.96 31 1.68
101 0.472 0.597 0.765- 116 0.96 31 1.74
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 0.613 0.228 0.561- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.97
115 0.781 0.531 0.766- 100 0.96
116 0.506 0.604 0.804- 101 0.96
117 0.387 0.641 0.714- 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
0.304004580 0.089722400 0.609563260
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343064900 0.347999080 0.536841660
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.324094920 0.593950010 0.616244760
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342661750 0.840732270 0.539264600
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810692300 0.123434840 0.617386180
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.835019070 0.353346740 0.536201120
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811494530 0.657001560 0.652787890
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837394670 0.854796120 0.545475270
0.963378760 0.387300090 0.650952660
0.539497860 0.226517180 0.651514280
0.578104440 0.514732230 0.716511980
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302131190 0.188079520 0.553035490
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356687890 0.439167350 0.595444560
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195594350 0.407435760 0.513633320
0.263719420 0.072158670 0.356370560
0.151671550 0.071725900 0.637097630
0.010392970 0.146599630 0.336202620
0.896275060 0.231036860 0.658422610
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378389690 0.689599620 0.563616970
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374188970 0.945268360 0.591648670
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183608760 0.863958760 0.519486660
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919039430 0.537826560 0.678721290
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782993750 0.200695280 0.556196430
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919860700 0.429017310 0.585958200
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702997970 0.436745580 0.514420500
0.755190000 0.099409530 0.359906590
0.665247100 0.108906270 0.652677630
0.504645980 0.187864810 0.338000330
0.393836470 0.150187450 0.662797270
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829186720 0.717010700 0.586594240
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.883177610 0.979057660 0.594222440
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690260450 0.906931120 0.519280990
0.772605710 0.623934630 0.359856240
0.659950250 0.589623620 0.661144970
0.516571310 0.683355240 0.334295690
0.410155700 0.602789860 0.675507860
0.543766780 0.355231600 0.694995270
0.540724000 0.273333030 0.583681800
0.831017690 0.781166700 0.699441210
0.120259770 0.367034190 0.672937300
0.167969950 0.647977400 0.627907190
0.694590150 0.482953260 0.767499670
0.471814480 0.596919530 0.765323110
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
0.612664130 0.227856980 0.561277460
0.081276530 0.015166310 0.619009940
0.768564980 0.858214130 0.695238430
0.147947890 0.270294950 0.674336320
0.114583640 0.614317990 0.660177230
0.780821590 0.531411990 0.765693370
0.506409590 0.604296260 0.803534170
0.386807450 0.641457040 0.713771990
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
0.30400458 0.08972240 0.60956326
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34306490 0.34799908 0.53684166
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32409492 0.59395001 0.61624476
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34266175 0.84073227 0.53926460
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81069230 0.12343484 0.61738618
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83501907 0.35334674 0.53620112
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81149453 0.65700156 0.65278789
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83739467 0.85479612 0.54547527
0.96337876 0.38730009 0.65095266
0.53949786 0.22651718 0.65151428
0.57810444 0.51473223 0.71651198
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30213119 0.18807952 0.55303549
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35668789 0.43916735 0.59544456
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19559435 0.40743576 0.51363332
0.26371942 0.07215867 0.35637056
0.15167155 0.07172590 0.63709763
0.01039297 0.14659963 0.33620262
0.89627506 0.23103686 0.65842261
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37838969 0.68959962 0.56361697
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37418897 0.94526836 0.59164867
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18360876 0.86395876 0.51948666
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91903943 0.53782656 0.67872129
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78299375 0.20069528 0.55619643
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91986070 0.42901731 0.58595820
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70299797 0.43674558 0.51442050
0.75519000 0.09940953 0.35990659
0.66524710 0.10890627 0.65267763
0.50464598 0.18786481 0.33800033
0.39383647 0.15018745 0.66279727
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82918672 0.71701070 0.58659424
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88317761 0.97905766 0.59422244
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69026045 0.90693112 0.51928099
0.77260571 0.62393463 0.35985624
0.65995025 0.58962362 0.66114497
0.51657131 0.68335524 0.33429569
0.41015570 0.60278986 0.67550786
0.54376678 0.35523160 0.69499527
0.54072400 0.27333303 0.58368180
0.83101769 0.78116670 0.69944121
0.12025977 0.36703419 0.67293730
0.16796995 0.64797740 0.62790719
0.69459015 0.48295326 0.76749967
0.47181448 0.59691953 0.76532311
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
0.61266413 0.22785698 0.56127746
0.08127653 0.01516631 0.61900994
0.76856498 0.85821413 0.69523843
0.14794789 0.27029495 0.67433632
0.11458364 0.61431799 0.66017723
0.78082159 0.53141199 0.76569337
0.50640959 0.60429626 0.80353417
0.38680745 0.64145704 0.71377199
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.96231791 0.87428378 14.28065300
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34293417 3.39101440 12.57695462
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15808461 5.78763896 14.43718504
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33900574 8.19236427 12.63371848
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89964519 1.20278858 14.46392586
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13669302 3.44312371 12.56194826
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90746238 6.40203344 15.29330579
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15984163 8.32940693 12.77922007
9.38747092 3.77397601 15.25031061
5.25703979 2.20725589 15.26346807
5.63323466 5.01571556 16.78621338
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94406300 1.83270703 12.95633849
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47568094 4.27938719 13.94988461
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90593394 3.97018442 12.03323706
2.56976642 0.70313717 8.34893544
1.47793612 0.69892012 14.92571940
0.10127243 1.42851371 7.87644740
8.73359099 2.25129710 15.42531421
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68715022 6.71967937 13.20423802
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64621706 9.21099739 13.86095571
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78914251 8.41869062 12.17036723
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95541430 5.24075411 15.90086519
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62974166 1.95563903 13.03039198
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96341702 4.18048195 13.72764120
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85023718 4.25578869 12.05167886
7.35881302 0.96867827 8.43177642
6.48238062 1.06121754 15.29072266
4.91743192 1.83061483 7.91856357
3.83766859 1.46347457 15.52780235
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07986074 6.98678170 13.74254214
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.60596525 9.54025114 13.92125317
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72611871 8.83742705 12.16554886
7.52851727 6.07981869 8.43059684
6.43076642 5.74548123 15.48909279
5.03363615 6.65883213 7.83177245
3.99668839 5.87377729 15.82558198
5.29863751 3.46149038 16.28212679
5.26898769 2.66344451 13.67431043
8.09770230 7.61193830 16.38628485
1.17184968 3.57649860 15.76535972
1.63675294 6.31409914 14.71040872
6.76830869 4.70605111 17.98073667
4.59751127 5.81657491 17.92974492
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
5.96999534 2.22031133 13.14942872
0.79198452 0.14778538 14.50196679
7.48914311 8.36271311 16.28782346
1.44165158 2.63384049 15.79813552
1.11653965 5.98611108 15.46642089
7.60857544 5.17824848 17.93841925
4.93461710 5.88845613 18.82494140
3.76917557 6.25056266 16.72202177
--------------------------------------------------------------------------------------------------------
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 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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) : 0.4240288E+04 (-0.2386348E+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 = 46032.36274367
-Hartree energ DENC = -76137.84193595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35943791
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00809409
eigenvalues EBANDS = -1927.64387837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.28818956 eV
energy without entropy = 4240.29628366 energy(sigma->0) = 4240.29088759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4668555E+04 (-0.4572205E+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 = 46032.36274367
-Hartree energ DENC = -76137.84193595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35943791
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01880664
eigenvalues EBANDS = -6596.22598990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.26702124 eV
energy without entropy = -428.28582788 energy(sigma->0) = -428.27329012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141122E+03 (-0.5118687E+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 = 46032.36274367
-Hartree energ DENC = -76137.84193595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35943791
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02080894
eigenvalues EBANDS = -7110.34015093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.37917996 eV
energy without entropy = -942.39998890 energy(sigma->0) = -942.38611628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226282E+02 (-0.1221663E+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 = 46032.36274367
-Hartree energ DENC = -76137.84193595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35943791
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02098629
eigenvalues EBANDS = -7122.60314762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.64199931 eV
energy without entropy = -954.66298559 energy(sigma->0) = -954.64899474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4020430E+00 (-0.4014945E+00)
number of electron 560.0000288 magnetization
augmentation part 51.9162755 magnetization
Broyden mixing:
rms(total) = 0.81148E+01 rms(broyden)= 0.81092E+01
rms(prec ) = 0.84268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -76137.84193595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.35943791
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02069316
eigenvalues EBANDS = -7123.00489749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04404230 eV
energy without entropy = -955.06473546 energy(sigma->0) = -955.05094002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080892E+03 (-0.4702266E+02)
number of electron 560.0000250 magnetization
augmentation part 42.2851712 magnetization
Broyden mixing:
rms(total) = 0.37517E+01 rms(broyden)= 0.37494E+01
rms(prec ) = 0.37847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -77453.86463068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.16740605
PAW double counting = 45846.64952189 -45450.03318562
entropy T*S EENTRO = 0.01200651
eigenvalues EBANDS = -5758.96586607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95483326 eV
energy without entropy = -846.96683977 energy(sigma->0) = -846.95883543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4664329E+00 (-0.1464124E+01)
number of electron 560.0000250 magnetization
augmentation part 41.5918700 magnetization
Broyden mixing:
rms(total) = 0.14574E+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= 1.2768
1.2768 1.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -77670.85211859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.32367505
PAW double counting = 65412.73410618 -65015.82974866
entropy T*S EENTRO = 0.01162176
eigenvalues EBANDS = -5552.95585072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48840033 eV
energy without entropy = -846.50002209 energy(sigma->0) = -846.49227425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3567218E+00 (-0.9680450E-01)
number of electron 560.0000250 magnetization
augmentation part 41.8089994 magnetization
Broyden mixing:
rms(total) = 0.59632E+00 rms(broyden)= 0.59630E+00
rms(prec ) = 0.61434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0852 1.0852 2.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -77775.52054611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.22642971
PAW double counting = 75321.83218231 -74924.98132496
entropy T*S EENTRO = 0.01166151
eigenvalues EBANDS = -5451.77999567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13167855 eV
energy without entropy = -846.14334006 energy(sigma->0) = -846.13556572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7275886E-01 (-0.4275342E-01)
number of electron 560.0000250 magnetization
augmentation part 41.7326440 magnetization
Broyden mixing:
rms(total) = 0.86772E-01 rms(broyden)= 0.86728E-01
rms(prec ) = 0.99695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
2.5172 1.0377 1.0377 1.4194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -77911.36915623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17466961
PAW double counting = 83194.43285125 -82798.15955624
entropy T*S EENTRO = 0.01168637
eigenvalues EBANDS = -5321.22932911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05891968 eV
energy without entropy = -846.07060606 energy(sigma->0) = -846.06281514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5011713E-02 (-0.7069603E-02)
number of electron 560.0000250 magnetization
augmentation part 41.6898248 magnetization
Broyden mixing:
rms(total) = 0.57602E-01 rms(broyden)= 0.57571E-01
rms(prec ) = 0.68484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
2.5568 1.6937 1.0275 1.0275 0.6742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -77939.56390138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73337641
PAW double counting = 82726.15763075 -82329.84279939
entropy T*S EENTRO = 0.01167652
eigenvalues EBANDS = -5293.62980554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05390797 eV
energy without entropy = -846.06558449 energy(sigma->0) = -846.05780015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6329968E-02 (-0.6691392E-03)
number of electron 560.0000250 magnetization
augmentation part 41.7032607 magnetization
Broyden mixing:
rms(total) = 0.32018E-01 rms(broyden)= 0.32015E-01
rms(prec ) = 0.43918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
2.4816 2.3003 1.0313 1.0313 1.0284 1.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -77954.43834580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86294587
PAW double counting = 82518.24872190 -82121.84589826
entropy T*S EENTRO = 0.01172648
eigenvalues EBANDS = -5278.96664285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04757800 eV
energy without entropy = -846.05930449 energy(sigma->0) = -846.05148683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6055350E-02 (-0.7859142E-03)
number of electron 560.0000250 magnetization
augmentation part 41.7041133 magnetization
Broyden mixing:
rms(total) = 0.12633E-01 rms(broyden)= 0.12619E-01
rms(prec ) = 0.23953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.9543 2.5117 1.1542 1.1542 0.9067 0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -77977.50802547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01842854
PAW double counting = 82193.99406542 -81797.51927177
entropy T*S EENTRO = 0.01191185
eigenvalues EBANDS = -5256.11854588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04152265 eV
energy without entropy = -846.05343450 energy(sigma->0) = -846.04549327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3621337E-03 (-0.5324582E-03)
number of electron 560.0000250 magnetization
augmentation part 41.7097616 magnetization
Broyden mixing:
rms(total) = 0.14975E-01 rms(broyden)= 0.14968E-01
rms(prec ) = 0.20094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
3.1777 2.5360 1.1798 1.1798 1.1504 1.1504 0.8816 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -77995.41123023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10778722
PAW double counting = 82111.49311401 -81714.96805305
entropy T*S EENTRO = 0.01215261
eigenvalues EBANDS = -5238.35484573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04116052 eV
energy without entropy = -846.05331313 energy(sigma->0) = -846.04521139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3125805E-02 (-0.3606862E-03)
number of electron 560.0000250 magnetization
augmentation part 41.7075768 magnetization
Broyden mixing:
rms(total) = 0.10427E-01 rms(broyden)= 0.10416E-01
rms(prec ) = 0.13791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
3.6803 2.4330 2.4330 1.1580 1.1580 0.9228 1.0115 1.0159 1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -78006.54824865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14738636
PAW double counting = 82161.45627448 -81764.93217135
entropy T*S EENTRO = 0.01229524
eigenvalues EBANDS = -5227.25973708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04428633 eV
energy without entropy = -846.05658157 energy(sigma->0) = -846.04838474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5339413E-02 (-0.1625717E-03)
number of electron 560.0000250 magnetization
augmentation part 41.7062549 magnetization
Broyden mixing:
rms(total) = 0.45358E-02 rms(broyden)= 0.45286E-02
rms(prec ) = 0.61316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7680
5.2395 2.7962 2.4708 1.0852 1.0852 1.1137 1.1137 0.9105 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -78019.04654442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18377226
PAW double counting = 82277.27673714 -81880.75946002
entropy T*S EENTRO = 0.01265691
eigenvalues EBANDS = -5214.79670226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04962574 eV
energy without entropy = -846.06228264 energy(sigma->0) = -846.05384471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2296392E-02 (-0.6183052E-04)
number of electron 560.0000250 magnetization
augmentation part 41.7038748 magnetization
Broyden mixing:
rms(total) = 0.39816E-02 rms(broyden)= 0.39794E-02
rms(prec ) = 0.46250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
5.5511 2.7804 2.4709 0.9967 0.9967 1.1184 1.1184 1.0118 1.0118 0.8855
0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -78023.96131539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.19318717
PAW double counting = 82277.65996258 -81881.14782984
entropy T*S EENTRO = 0.01282863
eigenvalues EBANDS = -5209.88866993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05192213 eV
energy without entropy = -846.06475076 energy(sigma->0) = -846.05619834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9850215E-03 (-0.2046300E-04)
number of electron 560.0000250 magnetization
augmentation part 41.7046542 magnetization
Broyden mixing:
rms(total) = 0.25782E-02 rms(broyden)= 0.25770E-02
rms(prec ) = 0.31146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7382
5.8186 2.7563 2.4647 1.4020 1.4020 1.0892 1.0892 0.9908 0.9380 0.9380
0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -78024.72700117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18676081
PAW double counting = 82265.02649436 -81868.51307416
entropy T*S EENTRO = 0.01286757
eigenvalues EBANDS = -5209.11886922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05290715 eV
energy without entropy = -846.06577472 energy(sigma->0) = -846.05719634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.9534950E-03 (-0.3603144E-05)
number of electron 560.0000250 magnetization
augmentation part 41.7047529 magnetization
Broyden mixing:
rms(total) = 0.11177E-02 rms(broyden)= 0.11171E-02
rms(prec ) = 0.16177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8959
7.3067 3.2464 2.5463 2.3846 0.9588 0.9588 1.1695 1.1695 1.0522 1.0522
0.8685 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -78025.40771195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18388282
PAW double counting = 82255.78556390 -81859.27378370
entropy T*S EENTRO = 0.01292871
eigenvalues EBANDS = -5208.43465509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05386065 eV
energy without entropy = -846.06678936 energy(sigma->0) = -846.05817022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.7864938E-03 (-0.4325040E-05)
number of electron 560.0000250 magnetization
augmentation part 41.7049514 magnetization
Broyden mixing:
rms(total) = 0.91385E-03 rms(broyden)= 0.91316E-03
rms(prec ) = 0.10739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
7.3672 3.2226 2.5212 2.3949 1.2765 1.2765 0.9738 0.9738 1.1353 1.0714
1.0714 0.9808 0.9026 0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -78026.20590550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.17939093
PAW double counting = 82250.29000481 -81853.77958392
entropy T*S EENTRO = 0.01302930
eigenvalues EBANDS = -5207.63149742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05464714 eV
energy without entropy = -846.06767644 energy(sigma->0) = -846.05899024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.9810129E-04 (-0.2973989E-05)
number of electron 560.0000250 magnetization
augmentation part 41.7048890 magnetization
Broyden mixing:
rms(total) = 0.67523E-03 rms(broyden)= 0.67402E-03
rms(prec ) = 0.79882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
7.4805 3.2994 2.5799 2.4279 0.9708 0.9708 1.1547 1.1547 1.0643 1.0643
1.0614 0.8768 0.8768 0.9147 0.9147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -78026.25475931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18073749
PAW double counting = 82250.39240205 -81853.88131182
entropy T*S EENTRO = 0.01308087
eigenvalues EBANDS = -5207.58480918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05474524 eV
energy without entropy = -846.06782611 energy(sigma->0) = -846.05910553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.4917474E-04 (-0.2922899E-06)
number of electron 560.0000250 magnetization
augmentation part 41.7049616 magnetization
Broyden mixing:
rms(total) = 0.45889E-03 rms(broyden)= 0.45880E-03
rms(prec ) = 0.57203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8689
7.8323 3.6326 2.7269 2.4036 1.5704 1.5704 1.1012 1.1012 0.9874 0.9874
1.1070 1.0778 1.0778 0.9272 0.9272 0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -78026.27673116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18027545
PAW double counting = 82249.65183966 -81853.14041534
entropy T*S EENTRO = 0.01308933
eigenvalues EBANDS = -5207.56276702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05479442 eV
energy without entropy = -846.06788375 energy(sigma->0) = -846.05915753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.8011741E-04 (-0.6578563E-06)
number of electron 560.0000250 magnetization
augmentation part 41.7049537 magnetization
Broyden mixing:
rms(total) = 0.28257E-03 rms(broyden)= 0.28207E-03
rms(prec ) = 0.34257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8857
8.1876 4.3510 2.8781 2.4772 1.7820 0.9642 0.9642 1.0089 1.0089 1.2828
1.2828 1.2147 0.9927 0.9927 0.9240 0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -78026.36294137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18128708
PAW double counting = 82250.42130024 -81853.90903229
entropy T*S EENTRO = 0.01313659
eigenvalues EBANDS = -5207.47853945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05487453 eV
energy without entropy = -846.06801113 energy(sigma->0) = -846.05925340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1184752E-04 (-0.3761635E-06)
number of electron 560.0000250 magnetization
augmentation part 41.7049249 magnetization
Broyden mixing:
rms(total) = 0.28315E-03 rms(broyden)= 0.28292E-03
rms(prec ) = 0.32210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8491
8.2690 4.5623 2.8654 2.4995 1.8178 1.3420 1.3420 1.0081 1.0081 0.9874
0.9874 1.1230 1.0381 1.0381 0.9331 0.8622 0.8622 0.7380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -78026.39522907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18164993
PAW double counting = 82250.23633195 -81853.72387587
entropy T*S EENTRO = 0.01316731
eigenvalues EBANDS = -5207.44684529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05488638 eV
energy without entropy = -846.06805369 energy(sigma->0) = -846.05927548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1899622E-05 (-0.1400919E-06)
number of electron 560.0000250 magnetization
augmentation part 41.7049249 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46032.36274367
-Hartree energ DENC = -78026.41386055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.18179469
PAW double counting = 82250.46565354 -81853.95327535
entropy T*S EENTRO = 0.01318303
eigenvalues EBANDS = -5207.42829832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05488828 eV
energy without entropy = -846.06807132 energy(sigma->0) = -846.05928263
--------------------------------------------------------------------------------------------------------
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 -90.1717 2 -90.2212 3 -89.9528 4 -89.9858 5 -89.8934
6 -90.1982 7 -90.1985 8 -90.0591 9 -90.1662 10 -89.9132
11 -89.9650 12 -90.2446 13 -90.1878 14 -90.1020 15 -90.3174
16 -90.1996 17 -90.9507 18 -89.9995 19 -90.2068 20 -90.1676
21 -90.2293 22 -90.1086 23 -90.0966 24 -90.3750 25 -89.9838
26 -90.3946 27 -90.1655 28 -91.0798 29 -90.5605 30 -90.3478
31 -90.3259 32 -75.5026 33 -76.1474 34 -76.1001 35 -75.8020
36 -76.5160 37 -75.9587 38 -76.0944 39 -75.6547 40 -76.0666
41 -76.0677 42 -76.0731 43 -75.5342 44 -76.0858 45 -76.0722
46 -76.0910 47 -76.4794 48 -75.5278 49 -75.8350 50 -76.0543
51 -75.9565 52 -76.4993 53 -76.0569 54 -76.1097 55 -76.0026
56 -76.0578 57 -76.1316 58 -76.0567 59 -76.1681 60 -76.0158
61 -75.9785 62 -76.3353 63 -75.5328 64 -76.3414 65 -76.0840
66 -76.6816 67 -76.5624 68 -76.2636 69 -76.0612 70 -76.3454
71 -76.0758 72 -76.1446 73 -76.0577 74 -76.3202 75 -76.1571
76 -76.4646 77 -76.1848 78 -76.0656 79 -75.5569 80 -75.9494
81 -76.0451 82 -76.3690 83 -76.5593 84 -76.0803 85 -76.1041
86 -76.6969 87 -76.0573 88 -76.3327 89 -76.0441 90 -76.2469
91 -76.0696 92 -75.6963 93 -76.0883 94 -76.5485 95 -75.9426
96 -76.2251 97 -76.0219 98 -76.1558 99 -75.8382 100 -75.2552
101 -76.0472 102 -38.9905 103 -40.7413 104 -39.0293 105 -40.7173
106 -39.0022 107 -40.7766 108 -39.0347 109 -40.7770 110 -40.2210
111 -40.1045 112 -40.3465 113 -40.0128 114 -39.9721 115 -39.7198
116 -40.2972 117 -39.9615
E-fermi : -1.8330 XC(G=0): -6.1267 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.7185 2.00000
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259 -3.0017 2.00000
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263 -2.9150 2.00000
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265 -2.8181 2.00000
266 -2.7919 2.00000
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268 -2.7472 2.00000
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270 -2.6877 2.00000
271 -2.6802 2.00000
272 -2.6449 2.00000
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274 -2.5832 2.00000
275 -2.5476 2.00001
276 -2.5217 2.00001
277 -2.4951 2.00003
278 -2.4576 2.00009
279 -2.2878 2.00598
280 -2.0021 2.00163
281 2.7090 -0.00000
282 3.0788 -0.00000
283 3.6750 0.00000
284 4.0955 0.00000
285 4.3472 0.00000
286 4.3727 0.00000
287 4.5129 0.00000
288 4.6605 0.00000
289 4.6918 0.00000
290 4.9012 0.00000
291 4.9929 0.00000
292 5.0702 0.00000
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294 5.2477 0.00000
295 5.2710 0.00000
296 5.3682 0.00000
297 5.4020 0.00000
298 5.4266 0.00000
299 5.5696 0.00000
300 5.5769 0.00000
301 5.6669 0.00000
302 5.7123 0.00000
303 5.8178 0.00000
304 5.8742 0.00000
305 5.9123 0.00000
306 5.9755 0.00000
307 6.0405 0.00000
308 6.0831 0.00000
309 6.1549 0.00000
310 6.2012 0.00000
311 6.2200 0.00000
312 6.2593 0.00000
313 6.3517 0.00000
314 6.3666 0.00000
315 6.3911 0.00000
316 6.4412 0.00000
317 6.4612 0.00000
318 6.5116 0.00000
319 6.5277 0.00000
320 6.5781 0.00000
321 6.5989 0.00000
322 6.6225 0.00000
323 6.6270 0.00000
324 6.6761 0.00000
325 6.7081 0.00000
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330 6.8589 0.00000
331 6.8946 0.00000
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333 6.9519 0.00000
334 6.9745 0.00000
335 7.0131 0.00000
336 7.0291 0.00000
337 7.0819 0.00000
338 7.0978 0.00000
339 7.1410 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7566 2.00000
3 -21.6656 2.00000
4 -21.6122 2.00000
5 -21.5673 2.00000
6 -21.5090 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
19.194 26.784 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.784 37.381 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.984 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.983
-0.004 -0.005 7.984 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.899 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.199 0.008 0.075 -0.081 -0.005 -0.033
-7.078 3.881 -0.117 -0.003 -0.042 0.047 0.003 0.019
0.199 -0.117 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.008 -0.003 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 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.018
-0.005 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 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 57481.02736 57345.88946-68794.74257 -25.81104 332.68527 -98.59295
Hartree 67555.20893 67141.98531-56670.65067 21.32997 335.50449 -12.90590
E(xc) -2611.15820 -2609.62110 -2610.70971 0.74438 -0.15220 -0.28128
Local ************************117578.39814 26.89920 -674.15024 70.53223
n-local -804.86102 -797.11266 -781.50895 -10.05315 -1.58055 -3.58775
augment 337.10855 332.02189 329.05368 -0.19948 0.51940 3.01494
Kinetic 10555.26954 10473.12188 10424.99285 -4.61514 7.13746 45.39681
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8399911 -26.2977765 -41.5700274 8.2947589 -0.0363684 3.5760882
in kB -11.4086211 -18.9407536 -29.9404646 5.9742307 -0.0261940 2.5756476
external PRESSURE = -20.0966131 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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-.103E+03 0.796E+02 -.913E+03 0.893E+02 -.105E+03 0.936E+03 0.142E+02 0.255E+02 -.233E+02 0.420E-03 0.966E-04 0.102E-02
0.149E+03 -.126E+03 -.875E+03 -.175E+03 0.133E+03 0.859E+03 0.260E+02 -.712E+01 0.154E+02 0.129E-02 -.105E-02 0.770E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.650E-04 0.167E-03 0.144E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.103E-03 -.147E-03 0.429E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.897E-04 0.190E-03 0.651E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.109E-03 0.226E-04 0.759E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.800E-04 0.142E-03 0.435E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.162E-04 -.125E-03 -.108E-05
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.856E-04 0.161E-03 0.106E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.215E-04 0.164E-04 0.424E-04
-.319E+02 0.425E+02 -.289E+02 0.375E+02 -.460E+02 0.244E+02 -.555E+01 0.346E+01 0.440E+01 0.129E-03 0.157E-04 0.281E-03
0.469E+02 0.543E+02 -.951E+02 -.528E+02 -.589E+02 0.918E+02 0.585E+01 0.460E+01 0.334E+01 -.221E-03 -.452E-04 0.236E-03
0.481E+02 -.771E+02 -.144E+03 -.531E+02 0.837E+02 0.144E+03 0.510E+01 -.651E+01 0.604E+00 -.105E-03 -.847E-04 0.251E-03
-.244E+02 0.753E+02 -.161E+03 0.268E+02 -.830E+02 0.161E+03 -.240E+01 0.772E+01 -.383E+00 -.136E-03 0.104E-03 0.483E-03
0.328E+02 -.344E+01 -.196E+03 -.373E+02 0.800E+00 0.202E+03 0.457E+01 0.261E+01 -.632E+01 -.160E-03 -.842E-04 0.490E-03
-.875E+02 -.386E+02 -.147E+03 0.953E+02 0.427E+02 0.147E+03 -.745E+01 -.403E+01 0.175E+00 -.151E-03 -.143E-03 0.795E-04
-.119E+02 -.234E+02 -.197E+03 0.153E+02 0.240E+02 0.205E+03 -.295E+01 -.708E+00 -.820E+01 0.206E-03 -.229E-03 -.306E-03
0.522E+02 -.632E+02 -.191E+03 -.543E+02 0.662E+02 0.197E+03 0.160E+01 -.274E+01 -.655E+01 0.203E-03 -.178E-03 0.316E-03
-----------------------------------------------------------------------------------------------
-.103E+03 -.757E+02 0.568E+02 0.824E-12 -.711E-13 0.909E-12 0.103E+03 0.758E+02 -.568E+02 0.485E-02 -.244E-02 0.814E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.002844 0.095634 0.169542
3.60745 1.20693 7.19747 -0.075459 -0.055726 0.024635
2.96232 0.87428 14.28065 -0.156910 -0.094102 -0.121858
0.94443 3.87244 3.50819 -0.012330 -0.034552 0.072484
0.87618 3.72096 10.83849 -0.084176 0.449577 -0.449815
3.39064 3.61268 5.35788 -0.005006 0.015749 0.017107
3.34293 3.39101 12.57695 -0.074296 0.028825 0.132583
1.22142 6.14950 8.95038 -0.109922 -0.199126 0.310250
3.66488 6.08197 7.18600 -0.024533 0.004037 0.141608
3.15808 5.78764 14.43719 -0.502660 -0.159348 -0.671693
1.07195 8.73013 3.43572 0.002643 -0.001674 0.069655
0.82611 8.53496 10.86184 0.275341 -0.172038 -0.021462
3.47007 8.49364 5.35472 -0.006644 -0.041698 0.014318
3.33901 8.19236 12.63372 -0.005566 0.021801 -0.031043
6.05402 1.68671 9.06180 0.031749 -0.033166 -0.122240
8.43817 0.96283 7.22206 0.078697 -0.015833 -0.007923
7.89965 1.20279 14.46393 0.065124 0.018872 0.015137
5.77992 3.59475 3.48153 0.051830 -0.014833 0.084561
5.81259 4.13731 10.80144 -0.219973 0.814952 -0.129928
8.21829 3.38571 5.37797 0.024871 0.039367 0.015819
8.13669 3.44312 12.56195 0.002436 0.030488 -0.054613
6.12592 6.61369 9.02469 -0.057215 -0.060496 0.196893
8.50051 5.89070 7.14882 0.068643 0.034811 0.120160
7.90746 6.40203 15.29331 -0.267385 0.030368 0.199221
5.85112 8.47203 3.45956 0.038243 0.000848 0.100015
5.71534 9.01134 10.85393 0.411224 -0.690609 0.693497
8.31669 8.28469 5.30648 -0.000106 0.004464 -0.009118
8.15984 8.32941 12.77922 -0.010688 0.156401 -0.064866
9.38747 3.77398 15.25031 0.000043 0.021254 -0.056046
5.25704 2.20726 15.26347 -0.049048 0.324039 0.269515
5.63323 5.01572 16.78621 0.105421 -0.041535 -0.074581
0.66226 0.16681 2.42295 -0.010183 -0.009341 -0.018516
0.75887 0.29854 10.27441 -0.107674 0.013514 -0.092568
2.90234 2.36454 6.28998 0.001536 0.031377 -0.012265
2.94406 1.83271 12.95634 0.017354 0.078026 -0.159567
1.46938 2.63659 2.52250 0.010909 0.027129 -0.025771
1.48663 2.71351 9.72389 -0.024311 -0.189893 -0.135688
4.03951 4.78911 6.27773 0.020525 -0.098712 -0.055656
3.47568 4.27939 13.94988 -0.135648 0.078624 -0.137436
4.49760 3.02877 4.31449 0.047394 -0.020319 -0.037837
4.33448 3.67200 11.26242 -0.403230 -0.656288 1.184698
2.13493 4.26225 4.55615 -0.059830 0.022475 -0.028230
1.90593 3.97018 12.03324 0.044096 -0.024260 0.030533
2.56977 0.70314 8.34894 0.048621 -0.005123 -0.064163
1.47794 0.69892 14.92572 -0.128546 0.037776 0.132711
0.10127 1.42851 7.87645 -0.055508 0.019352 -0.074067
8.73359 2.25130 15.42531 0.030470 -0.036353 0.028952
0.45962 5.08884 2.57202 -0.005707 0.001966 -0.011510
0.65559 5.15467 10.10537 -0.261644 0.177375 -0.480342
2.96912 7.25033 6.28584 -0.015902 0.072863 -0.057339
3.68715 6.71968 13.20424 -0.045647 0.008796 -0.044232
1.58035 7.44972 2.50044 0.008629 -0.017091 -0.022528
1.36834 7.60243 9.65692 -0.035413 0.099017 -0.032919
4.07443 9.68731 6.28742 0.020428 -0.052992 -0.025695
3.64622 9.21100 13.86096 0.077253 -0.112411 -0.054238
4.60886 7.90561 4.34981 0.036413 0.003496 -0.023116
4.25067 8.49844 11.33230 0.264581 0.101870 -0.235258
2.24022 9.12930 4.50392 -0.044904 0.025039 -0.023866
1.78914 8.41869 12.17037 0.105782 0.001610 0.104080
2.66471 5.64461 8.39878 0.078658 0.022079 -0.113834
0.24468 6.27738 7.66230 -0.034684 0.058823 -0.121411
8.95541 5.24075 15.90087 0.132256 0.014269 0.128877
5.40179 9.64412 2.45033 0.004757 -0.011142 -0.028177
5.57307 0.80063 10.34514 0.087770 -0.043064 0.213549
7.93010 1.91788 6.01076 -0.029723 0.045950 -0.007755
7.62974 1.95564 13.03039 -0.059831 0.050964 -0.024506
6.30340 2.32626 2.53849 -0.014682 0.012024 -0.022224
6.38445 3.18246 9.61212 0.073764 -0.085405 0.134946
8.53081 4.35370 6.64493 -0.012333 -0.112863 -0.083654
8.96342 4.18048 13.72764 -0.006442 -0.026867 -0.041485
9.46665 3.22759 4.35691 0.077414 -0.024681 -0.048860
9.18737 3.20005 11.41404 1.141787 -0.325520 -1.793959
6.94432 3.96806 4.55966 -0.069257 0.016852 -0.035372
6.85024 4.25579 12.05168 0.016587 -0.002453 0.002260
7.35881 0.96868 8.43178 -0.070066 0.019545 0.032009
6.48238 1.06122 15.29072 0.012289 -0.049208 0.063160
4.91743 1.83061 7.91856 0.044342 0.006750 0.035421
3.83767 1.46347 15.52780 -0.109616 -0.007037 0.073363
5.36508 4.78358 2.47861 -0.008843 0.012421 -0.048963
5.69316 5.66081 10.26478 -0.191005 0.079704 -0.374817
8.01512 6.79763 5.89224 -0.033921 0.060921 -0.045335
8.07986 6.98678 13.74254 0.021155 0.080629 -0.058769
6.34351 7.18914 2.52059 0.008614 0.004348 -0.025737
6.28342 8.11344 9.62901 -0.010721 0.097618 -0.109068
8.63301 9.22321 6.59846 0.007164 -0.049759 -0.029653
8.60597 9.54025 13.92125 -0.142278 -0.072860 0.072602
9.56397 8.15141 4.28599 0.086067 -0.022257 -0.036302
9.09184 8.09275 11.38789 -0.880741 0.280390 1.966817
7.04670 8.88143 4.49138 -0.085105 0.045506 -0.053113
6.72612 8.83743 12.16555 -0.079619 0.000707 -0.051359
7.52852 6.07982 8.43060 -0.003232 -0.014717 -0.055345
6.43077 5.74548 15.48909 -0.060645 -0.100626 0.318170
5.03364 6.65883 7.83177 -0.022789 0.016856 -0.095036
3.99669 5.87378 15.82558 0.315118 -0.112396 0.068461
5.29864 3.46149 16.28213 0.157173 0.056782 0.124756
5.26899 2.66344 13.67431 -0.037422 0.108371 -0.003061
8.09770 7.61194 16.38628 0.226772 0.137404 0.048660
1.17185 3.57650 15.76536 -0.026145 0.046280 0.015271
1.63675 6.31410 14.71041 -0.010143 0.071226 -0.034686
6.76831 4.70605 17.98074 0.203164 -0.154610 -0.104198
4.59751 5.81657 17.92974 0.013086 -0.343912 -0.556952
0.96997 1.11061 2.51920 0.001731 -0.016676 -0.004152
1.91101 2.92067 1.70578 0.006031 -0.015923 0.010307
0.89969 5.98315 2.57297 0.006427 0.001898 0.001958
2.01151 7.69841 1.66639 -0.002007 -0.010667 0.027693
5.73694 0.83651 2.53741 0.005015 -0.011880 -0.019286
6.67964 2.59178 1.68331 0.003509 -0.011026 0.011930
5.73957 5.70577 2.54378 0.014198 0.012377 0.001142
6.73312 7.44186 1.66745 0.009211 -0.017301 0.021409
5.97000 2.22031 13.14943 0.037643 -0.024773 -0.047770
0.79198 0.14779 14.50197 0.013797 0.004770 -0.013666
7.48914 8.36271 16.28782 0.021042 0.049850 0.052979
1.44165 2.63384 15.79814 -0.011083 0.047277 -0.009533
1.11654 5.98611 15.46642 0.086460 -0.029358 0.012983
7.60858 5.17825 17.93842 0.302584 0.059676 -0.075964
4.93462 5.88846 18.82494 0.412588 -0.114286 0.433956
3.76918 6.25056 16.72202 -0.507186 0.234727 -0.158657
-----------------------------------------------------------------------------------
total drift: 0.060931 0.036822 0.035027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0548882810 eV
energy without entropy= -846.0680713158 energy(sigma->0) = -846.05928263
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.994 0.511 2.137
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.990 0.510 2.127
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.624 0.990 0.520 2.134
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 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.941 0.466 2.026
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.598 0.885 0.426 1.909
29 0.623 0.960 0.478 2.061
30 0.621 0.965 0.488 2.075
31 0.593 0.875 0.422 1.890
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 1.236 2.982 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 2.999 0.006 4.241
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 3.005 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.238 2.975 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.964 0.006 4.206
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 1.237 2.991 0.006 4.234
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 1.240 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.239
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 1.239 2.956 0.006 4.201
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.240
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 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.998 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.243 2.977 0.008 4.227
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 2.965 0.004 4.198
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 1.233 2.943 0.005 4.181
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 2.979 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.240 2.965 0.006 4.211
93 1.231 3.007 0.005 4.242
94 1.235 3.010 0.008 4.253
95 1.226 2.989 0.004 4.219
96 1.245 2.983 0.010 4.238
97 1.244 2.955 0.011 4.210
98 1.245 2.957 0.011 4.213
99 1.241 2.965 0.010 4.216
100 1.244 2.956 0.011 4.210
101 1.243 2.956 0.010 4.210
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.147 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.156 0.006 0.000 0.162
116 0.157 0.006 0.000 0.164
117 0.137 0.006 0.000 0.143
--------------------------------------------------
tot 108.07 239.28 16.07 363.42
total amount of memory used by VASP MPI-rank0 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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): 1092.600
User time (sec): 926.200
System time (sec): 166.401
Elapsed time (sec): 1092.639
Maximum memory used (kb): 940744.
Average memory used (kb): N/A
Minor page faults: 322821
Major page faults: 0
Voluntary context switches: 22006