./iterations/neb0_image06_iter24_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 03:28:26
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 0.088 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 1.60 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 0.344 0.350 0.538- 43 1.65 39 1.65 35 1.66 41 1.68
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.323 0.596 0.617- 39 1.62 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 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 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 0.813 0.122 0.617- 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 0.353 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 0.811 0.655 0.652- 92 1.65 97 1.65 82 1.68 62 1.70
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 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.543 0.222 0.652- 95 1.62 78 1.64 96 1.67 76 1.71
31 0.576 0.518 0.716- 100 1.64 95 1.70 92 1.71 101 1.81 94 2.10
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 0.303 0.188 0.552- 3 1.64 7 1.66
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 0.358 0.442 0.597- 10 1.62 7 1.65
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.65
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 0.896 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 0.377 0.688 0.564- 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 0.374 0.944 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 0.865 0.520- 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 0.925 0.540 0.679- 29 1.67 24 1.70
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 0.784 0.200 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 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.667 0.099 0.651- 17 1.65 30 1.71
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.64 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 0.833 0.718 0.586- 28 1.65 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 0.886 0.979 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
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 0.660 0.580 0.658- 24 1.65 31 1.71
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.406 0.612 0.678- 117 1.06 10 1.65 31 2.10
95 0.555 0.352 0.695- 30 1.62 31 1.70
96 0.541 0.270 0.584- 110 0.99 30 1.67
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.647 0.626- 114 0.97 10 1.62
100 0.691 0.483 0.765- 115 0.96 31 1.64
101 0.472 0.607 0.768- 116 1.01 31 1.81
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 0.615 0.228 0.560- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.116 0.614 0.660- 99 0.97
115 0.779 0.526 0.768- 100 0.96
116 0.505 0.602 0.809- 101 1.01
117 0.383 0.654 0.719- 94 1.06
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
0.303009110 0.088339920 0.608813790
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343723680 0.349586870 0.537949220
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322885940 0.596482060 0.617052330
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342853380 0.839319340 0.539118010
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813214150 0.121858010 0.616847390
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834895500 0.353322100 0.536134180
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.810917860 0.654565180 0.651907340
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837978720 0.856043990 0.544986610
0.964453210 0.387470260 0.650864610
0.542596530 0.221953840 0.651887360
0.576076220 0.517648980 0.716207810
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302814460 0.187922190 0.552462230
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357557140 0.441947200 0.596661580
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195687010 0.406948590 0.513992250
0.263719420 0.072158670 0.356370560
0.150820400 0.071953030 0.637314260
0.010392970 0.146599630 0.336202620
0.896495670 0.230765030 0.658216840
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377329590 0.688392540 0.563624850
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374480080 0.943723420 0.591539850
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183973670 0.864993690 0.519616760
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.925034340 0.539946130 0.678784910
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783620020 0.200262680 0.555965190
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919834410 0.428855460 0.585966970
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702832690 0.436319750 0.514390220
0.755190000 0.099409530 0.359906590
0.666876790 0.098600600 0.651171250
0.504645980 0.187864810 0.338000330
0.393913190 0.148233210 0.662451690
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832951290 0.717752300 0.585943590
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886200230 0.978550380 0.593542590
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690177770 0.907391210 0.519129490
0.772605710 0.623934630 0.359856240
0.659867090 0.579866520 0.657620960
0.516571310 0.683355240 0.334295690
0.405708390 0.611641390 0.678082210
0.555342020 0.352028480 0.694896600
0.541489620 0.269975260 0.583654650
0.830140170 0.779735970 0.698836100
0.121186410 0.365946270 0.672886580
0.165631950 0.646520160 0.626134840
0.691038990 0.482915240 0.765002020
0.471633080 0.607270170 0.768088340
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
0.614619370 0.228349530 0.560294330
0.081156380 0.014885580 0.618954510
0.768253630 0.857689530 0.695017850
0.148333550 0.269117130 0.674507000
0.116192350 0.614140450 0.659591530
0.779223120 0.525617750 0.768109180
0.505329970 0.602269460 0.808686100
0.383122290 0.654115250 0.718520330
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
0.30300911 0.08833992 0.60881379
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34372368 0.34958687 0.53794922
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32288594 0.59648206 0.61705233
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34285338 0.83931934 0.53911801
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81321415 0.12185801 0.61684739
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83489550 0.35332210 0.53613418
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81091786 0.65456518 0.65190734
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83797872 0.85604399 0.54498661
0.96445321 0.38747026 0.65086461
0.54259653 0.22195384 0.65188736
0.57607622 0.51764898 0.71620781
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30281446 0.18792219 0.55246223
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35755714 0.44194720 0.59666158
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19568701 0.40694859 0.51399225
0.26371942 0.07215867 0.35637056
0.15082040 0.07195303 0.63731426
0.01039297 0.14659963 0.33620262
0.89649567 0.23076503 0.65821684
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37732959 0.68839254 0.56362485
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37448008 0.94372342 0.59153985
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18397367 0.86499369 0.51961676
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92503434 0.53994613 0.67878491
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78362002 0.20026268 0.55596519
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91983441 0.42885546 0.58596697
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70283269 0.43631975 0.51439022
0.75519000 0.09940953 0.35990659
0.66687679 0.09860060 0.65117125
0.50464598 0.18786481 0.33800033
0.39391319 0.14823321 0.66245169
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83295129 0.71775230 0.58594359
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88620023 0.97855038 0.59354259
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69017777 0.90739121 0.51912949
0.77260571 0.62393463 0.35985624
0.65986709 0.57986652 0.65762096
0.51657131 0.68335524 0.33429569
0.40570839 0.61164139 0.67808221
0.55534202 0.35202848 0.69489660
0.54148962 0.26997526 0.58365465
0.83014017 0.77973597 0.69883610
0.12118641 0.36594627 0.67288658
0.16563195 0.64652016 0.62613484
0.69103899 0.48291524 0.76500202
0.47163308 0.60727017 0.76808834
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
0.61461937 0.22834953 0.56029433
0.08115638 0.01488558 0.61895451
0.76825363 0.85768953 0.69501785
0.14833355 0.26911713 0.67450700
0.11619235 0.61414045 0.65959153
0.77922312 0.52561775 0.76810918
0.50532997 0.60226946 0.80868610
0.38312229 0.65411525 0.71852033
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95261773 0.86081245 14.26309465
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34935353 3.40648633 12.60290218
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14630392 5.81231207 14.45610453
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34087305 8.17859623 12.63028422
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92421891 1.18742344 14.45130326
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13548892 3.44288361 12.56038001
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90184312 6.37829257 15.27267655
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16553280 8.34156657 12.76777190
9.39794070 3.77563420 15.24824781
5.28723422 2.16278924 15.27220847
5.61347103 5.04413731 16.77908739
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95072100 1.83117395 12.94290834
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48415119 4.30647494 13.97839656
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90683685 3.96543728 12.04164596
2.56976642 0.70313717 8.34893544
1.46964224 0.70113335 14.93079454
0.10127243 1.42851371 7.87644740
8.73574069 2.24864830 15.42049350
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67682027 6.70791720 13.20442263
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64905373 9.19594300 13.85840631
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79269831 8.42877531 12.17341518
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.01383062 5.26140787 15.90235566
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63584423 1.95142364 13.02497456
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96316084 4.17890484 13.72784666
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84862664 4.25163927 12.05096947
7.35881302 0.96867827 8.43177642
6.49826084 0.96079580 15.25543167
4.91743192 1.83061483 7.91856357
3.83841618 1.44443183 15.51970621
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11654391 6.99400809 13.72729892
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63541863 9.53530804 13.90532586
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72531305 8.84191032 12.16199957
7.52851727 6.07981869 8.43059684
6.42995608 5.65040493 15.40653341
5.03363615 6.65883213 7.83177245
3.95335238 5.96002943 15.88589303
5.41143035 3.43027816 16.27981518
5.27644813 2.63072533 13.67367437
8.08915146 7.59799681 16.37210852
1.18087916 3.56589756 15.76417147
1.61397072 6.29989933 14.66888667
6.73370505 4.70568063 17.92222252
4.59574365 5.91743486 17.99452784
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
5.98904782 2.22511089 13.12639627
0.79081374 0.14504985 14.50066819
7.48610921 8.35760124 16.28265578
1.44540958 2.62236343 15.80213415
1.13221544 5.98438107 15.45269930
7.59299943 5.12178755 17.99501607
4.92409693 5.86870634 18.94563917
3.73326619 6.37390831 16.83326436
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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 1344
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) : 0.4232188E+04 (-0.2385281E+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 = 46024.05966263
-Hartree energ DENC = -76145.16784447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61782413
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01040183
eigenvalues EBANDS = -1919.39217896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.18778157 eV
energy without entropy = 4232.17737974 energy(sigma->0) = 4232.18431429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4656911E+04 (-0.4558867E+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 = 46024.05966263
-Hartree energ DENC = -76145.16784447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61782413
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01976036
eigenvalues EBANDS = -6576.31267887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.72335982 eV
energy without entropy = -424.74312018 energy(sigma->0) = -424.72994661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5167173E+03 (-0.5144211E+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 = 46024.05966263
-Hartree energ DENC = -76145.16784447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61782413
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01615660
eigenvalues EBANDS = -7093.02640187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.44068658 eV
energy without entropy = -941.45684318 energy(sigma->0) = -941.44607211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1241777E+02 (-0.1237198E+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 = 46024.05966263
-Hartree energ DENC = -76145.16784447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61782413
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01615963
eigenvalues EBANDS = -7105.44417155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.85845322 eV
energy without entropy = -953.87461285 energy(sigma->0) = -953.86383977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4045339E+00 (-0.4039807E+00)
number of electron 560.0000306 magnetization
augmentation part 51.8649390 magnetization
Broyden mixing:
rms(total) = 0.80862E+01 rms(broyden)= 0.80806E+01
rms(prec ) = 0.83988E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -76145.16784447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61782413
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01603872
eigenvalues EBANDS = -7105.84858454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.26298712 eV
energy without entropy = -954.27902584 energy(sigma->0) = -954.26833336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077705E+03 (-0.4698235E+02)
number of electron 560.0000261 magnetization
augmentation part 42.2190899 magnetization
Broyden mixing:
rms(total) = 0.37401E+01 rms(broyden)= 0.37378E+01
rms(prec ) = 0.37732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
1.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -77460.93675931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.25730969
PAW double counting = 45700.98889265 -45304.26115675
entropy T*S EENTRO = 0.01165022
eigenvalues EBANDS = -5742.32924929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49247918 eV
energy without entropy = -846.50412939 energy(sigma->0) = -846.49636258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4466581E+00 (-0.1457134E+01)
number of electron 560.0000261 magnetization
augmentation part 41.5440305 magnetization
Broyden mixing:
rms(total) = 0.14540E+01 rms(broyden)= 0.14538E+01
rms(prec ) = 0.14826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
1.2721 1.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -77676.47704638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.16962955
PAW double counting = 65026.25266771 -64629.16113406
entropy T*S EENTRO = 0.01160870
eigenvalues EBANDS = -5537.61838017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.04582105 eV
energy without entropy = -846.05742974 energy(sigma->0) = -846.04969061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3562869E+00 (-0.9551987E-01)
number of electron 560.0000261 magnetization
augmentation part 41.7542409 magnetization
Broyden mixing:
rms(total) = 0.60083E+00 rms(broyden)= 0.60081E+00
rms(prec ) = 0.61902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
1.0828 1.0828 2.5031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -77782.65729707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.05314114
PAW double counting = 74766.04487022 -74369.00107467
entropy T*S EENTRO = 0.01190445
eigenvalues EBANDS = -5434.91791186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68953416 eV
energy without entropy = -845.70143862 energy(sigma->0) = -845.69350232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.7586074E-01 (-0.4314451E-01)
number of electron 560.0000261 magnetization
augmentation part 41.6811370 magnetization
Broyden mixing:
rms(total) = 0.87089E-01 rms(broyden)= 0.87045E-01
rms(prec ) = 0.10059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
2.5134 1.0330 1.0330 1.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -77920.51878719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.97039586
PAW double counting = 82610.72415622 -82214.23140951
entropy T*S EENTRO = 0.01254817
eigenvalues EBANDS = -5302.34741058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61367343 eV
energy without entropy = -845.62622159 energy(sigma->0) = -845.61785615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6757230E-02 (-0.7072320E-02)
number of electron 560.0000261 magnetization
augmentation part 41.6393452 magnetization
Broyden mixing:
rms(total) = 0.57615E-01 rms(broyden)= 0.57584E-01
rms(prec ) = 0.69204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
2.5592 1.6657 1.0193 1.0193 0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -77948.58927405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51107703
PAW double counting = 82162.78653620 -81766.25795198
entropy T*S EENTRO = 0.01270236
eigenvalues EBANDS = -5274.84683937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60691620 eV
energy without entropy = -845.61961855 energy(sigma->0) = -845.61115032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.7687593E-02 (-0.7837604E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6520647 magnetization
Broyden mixing:
rms(total) = 0.31355E-01 rms(broyden)= 0.31350E-01
rms(prec ) = 0.44045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.5088 2.2109 1.0257 1.0257 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -77965.42682222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.66685352
PAW double counting = 81951.22197925 -81554.60171605
entropy T*S EENTRO = 0.01343561
eigenvalues EBANDS = -5258.24979234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59922860 eV
energy without entropy = -845.61266421 energy(sigma->0) = -845.60370714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.7291190E-02 (-0.7091345E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6521459 magnetization
Broyden mixing:
rms(total) = 0.14099E-01 rms(broyden)= 0.14071E-01
rms(prec ) = 0.26494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
2.8240 2.4860 1.1512 1.1512 0.9384 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -77988.16809420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82023325
PAW double counting = 81646.97371419 -81250.28781772
entropy T*S EENTRO = 0.01645581
eigenvalues EBANDS = -5235.72326237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59193741 eV
energy without entropy = -845.60839322 energy(sigma->0) = -845.59742268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3367912E-02 (-0.6931308E-03)
number of electron 560.0000262 magnetization
augmentation part 41.6581651 magnetization
Broyden mixing:
rms(total) = 0.25433E-01 rms(broyden)= 0.25315E-01
rms(prec ) = 0.32923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
2.8909 2.4916 1.1551 1.1551 0.9335 0.9356 0.9356 0.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78007.73884748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91106735
PAW double counting = 81561.37635161 -81164.64182648
entropy T*S EENTRO = 0.02438829
eigenvalues EBANDS = -5216.29653642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.58856950 eV
energy without entropy = -845.61295779 energy(sigma->0) = -845.59669893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8240437E-03 (-0.3505935E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6581673 magnetization
Broyden mixing:
rms(total) = 0.21860E-01 rms(broyden)= 0.21855E-01
rms(prec ) = 0.28668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
2.9885 2.5083 1.1558 1.1558 0.9007 0.9561 0.9561 0.5723 0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78006.33570659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91134514
PAW double counting = 81546.32325410 -81149.58556476
entropy T*S EENTRO = 0.02140882
eigenvalues EBANDS = -5217.70096387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.58939354 eV
energy without entropy = -845.61080236 energy(sigma->0) = -845.59652982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.3854647E-03 (-0.7451727E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6573357 magnetization
Broyden mixing:
rms(total) = 0.20169E-01 rms(broyden)= 0.20163E-01
rms(prec ) = 0.26307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
3.1380 2.4961 0.8540 1.5071 0.9950 0.9950 1.0280 1.0280 0.7310 0.7310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78008.77851214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92926042
PAW double counting = 81545.55888663 -81148.81472041
entropy T*S EENTRO = 0.02006186
eigenvalues EBANDS = -5215.28158899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.58977901 eV
energy without entropy = -845.60984087 energy(sigma->0) = -845.59646630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) :-0.4842553E-02 (-0.5784927E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6552185 magnetization
Broyden mixing:
rms(total) = 0.18764E-01 rms(broyden)= 0.18716E-01
rms(prec ) = 0.21732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
3.8810 2.5672 2.5672 0.9510 1.0154 1.0154 1.0681 1.0681 0.8307 0.7263
0.7263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78020.20975784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97465637
PAW double counting = 81689.03842176 -81292.27600832
entropy T*S EENTRO = 0.01517078
eigenvalues EBANDS = -5203.91393793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59462156 eV
energy without entropy = -845.60979235 energy(sigma->0) = -845.59967849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) :-0.5980976E-02 (-0.4634364E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6523521 magnetization
Broyden mixing:
rms(total) = 0.28896E-01 rms(broyden)= 0.28886E-01
rms(prec ) = 0.30624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
4.1838 2.6018 2.6018 0.9819 1.0307 1.0307 1.0807 1.0807 0.8476 0.7903
0.7903 0.4906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78029.04241347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00276915
PAW double counting = 81780.77723085 -81384.01599297
entropy T*S EENTRO = 0.01294529
eigenvalues EBANDS = -5195.11197501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60060254 eV
energy without entropy = -845.61354783 energy(sigma->0) = -845.60491764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) :-0.2407909E-02 (-0.1336892E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6518640 magnetization
Broyden mixing:
rms(total) = 0.30780E-01 rms(broyden)= 0.30779E-01
rms(prec ) = 0.32735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
4.1653 2.5992 2.5992 1.0045 1.0229 1.0229 1.0807 1.0807 0.8581 0.7711
0.7711 0.7114 0.7114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78029.17244293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00359176
PAW double counting = 81774.99333598 -81378.23425585
entropy T*S EENTRO = 0.01210726
eigenvalues EBANDS = -5194.98218029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60301045 eV
energy without entropy = -845.61511770 energy(sigma->0) = -845.60704620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2144504E-02 (-0.1486768E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6519181 magnetization
Broyden mixing:
rms(total) = 0.37151E-01 rms(broyden)= 0.37150E-01
rms(prec ) = 0.39663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
4.2482 2.5792 2.5792 0.9014 0.9014 0.9722 0.9722 1.0823 1.0823 0.9160
0.9160 0.8575 0.7089 0.7089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78028.02073071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00289182
PAW double counting = 81775.18930551 -81378.42863587
entropy T*S EENTRO = 0.01175613
eigenvalues EBANDS = -5196.13657546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60515495 eV
energy without entropy = -845.61691108 energy(sigma->0) = -845.60907366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1239687E-02 (-0.9222117E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6520299 magnetization
Broyden mixing:
rms(total) = 0.36978E-01 rms(broyden)= 0.36978E-01
rms(prec ) = 0.39167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3036
4.2311 2.5762 2.5762 0.9431 0.9431 0.9524 0.9524 1.0820 1.0820 0.9172
0.9172 0.8604 0.7126 0.7126 0.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78029.11077587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00368089
PAW double counting = 81769.18948801 -81372.43057601
entropy T*S EENTRO = 0.01196228
eigenvalues EBANDS = -5195.04452819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60391526 eV
energy without entropy = -845.61587754 energy(sigma->0) = -845.60790269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1743406E-03 (-0.1129909E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6518973 magnetization
Broyden mixing:
rms(total) = 0.36310E-01 rms(broyden)= 0.36310E-01
rms(prec ) = 0.38458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
4.2512 2.5756 2.5756 0.9771 0.9843 0.9843 1.0836 1.0836 0.9268 0.9268
0.8571 0.7110 0.7110 0.6479 0.6479 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78029.09206998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00379209
PAW double counting = 81770.36538846 -81373.60639940
entropy T*S EENTRO = 0.01193697
eigenvalues EBANDS = -5195.06357137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60408960 eV
energy without entropy = -845.61602657 energy(sigma->0) = -845.60806859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) :-0.1433875E-02 (-0.3311712E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6517906 magnetization
Broyden mixing:
rms(total) = 0.40649E-01 rms(broyden)= 0.40649E-01
rms(prec ) = 0.43090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
4.3614 1.7170 2.6557 2.5229 1.0818 0.8167 0.8167 0.9947 0.9947 1.1023
1.1023 0.9282 0.9282 0.8858 0.6992 0.6992 0.6146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78028.42865934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00229379
PAW double counting = 81772.46396932 -81375.70342962
entropy T*S EENTRO = 0.01176157
eigenvalues EBANDS = -5195.72829283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60552348 eV
energy without entropy = -845.61728506 energy(sigma->0) = -845.60944401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4587
total energy-change (2. order) : 0.2640997E-02 (-0.2685560E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6515334 magnetization
Broyden mixing:
rms(total) = 0.27106E-01 rms(broyden)= 0.27104E-01
rms(prec ) = 0.28873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
4.7902 2.6972 2.7946 2.4406 1.0658 1.7587 0.8871 0.8871 1.1139 1.1139
1.0286 1.0286 0.8448 0.8448 0.7741 0.7741 0.6934 0.6934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78030.68989017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00740235
PAW double counting = 81751.23644242 -81354.48486250
entropy T*S EENTRO = 0.01250438
eigenvalues EBANDS = -5193.46131259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60288248 eV
energy without entropy = -845.61538686 energy(sigma->0) = -845.60705061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) : 0.2593541E-02 (-0.2035701E-02)
number of electron 560.0000262 magnetization
augmentation part 41.6504007 magnetization
Broyden mixing:
rms(total) = 0.28282E-01 rms(broyden)= 0.28121E-01
rms(prec ) = 0.32255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
4.8053 2.8028 2.8080 2.4480 1.0652 1.6872 0.8959 0.8959 1.1098 1.1098
1.0304 1.0304 0.8182 0.8182 0.7984 0.7984 0.6755 0.6755 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78037.02931899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01004788
PAW double counting = 81675.23901480 -81278.50966723
entropy T*S EENTRO = 0.02424986
eigenvalues EBANDS = -5187.11144888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60028894 eV
energy without entropy = -845.62453881 energy(sigma->0) = -845.60837223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8477385E-03 (-0.7417542E-03)
number of electron 560.0000262 magnetization
augmentation part 41.6511033 magnetization
Broyden mixing:
rms(total) = 0.31694E-01 rms(broyden)= 0.31672E-01
rms(prec ) = 0.36241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
4.8060 2.9324 2.8065 2.4445 1.0648 1.6885 0.8940 0.8940 1.1002 1.1002
1.0350 1.0350 0.8129 0.8129 0.8113 0.7452 0.6698 0.6698 0.1982 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78037.88615117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01050118
PAW double counting = 81673.77002683 -81277.04057697
entropy T*S EENTRO = 0.02602311
eigenvalues EBANDS = -5186.25609780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59944120 eV
energy without entropy = -845.62546431 energy(sigma->0) = -845.60811557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4785
total energy-change (2. order) : 0.2471362E-02 (-0.1008503E-03)
number of electron 560.0000262 magnetization
augmentation part 41.6510178 magnetization
Broyden mixing:
rms(total) = 0.30053E-01 rms(broyden)= 0.30052E-01
rms(prec ) = 0.33747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
5.0160 3.0460 2.8419 2.4285 1.0643 1.8505 0.8502 0.8502 1.0680 1.0680
1.0341 1.0341 0.8309 0.8309 0.8102 0.8102 0.6812 0.6812 0.4977 0.4977
0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78039.46251596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01283042
PAW double counting = 81666.25985086 -81269.53419248
entropy T*S EENTRO = 0.02749675
eigenvalues EBANDS = -5184.67727304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59696984 eV
energy without entropy = -845.62446659 energy(sigma->0) = -845.60613542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.2269527E-03 (-0.2738496E-04)
number of electron 560.0000262 magnetization
augmentation part 41.6511165 magnetization
Broyden mixing:
rms(total) = 0.27461E-01 rms(broyden)= 0.27461E-01
rms(prec ) = 0.31034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
5.2995 3.1717 2.8412 2.3833 1.0637 2.0097 0.9381 0.9381 0.7645 0.7645
1.0572 1.0572 1.0337 1.0337 0.8356 0.8356 0.7943 0.7943 0.7062 0.7062
0.4089 0.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78040.22389257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00950994
PAW double counting = 81665.70430007 -81268.97869407
entropy T*S EENTRO = 0.02762796
eigenvalues EBANDS = -5183.91242784
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59674289 eV
energy without entropy = -845.62437085 energy(sigma->0) = -845.60595221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.7186586E-03 (-0.1484716E-03)
number of electron 560.0000262 magnetization
augmentation part 41.6523312 magnetization
Broyden mixing:
rms(total) = 0.29447E-01 rms(broyden)= 0.29442E-01
rms(prec ) = 0.34152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
5.8243 3.5220 2.8502 2.4836 1.0633 1.0786 1.0786 1.7119 0.7836 0.7836
0.9727 0.9727 1.0120 1.0120 0.9661 0.9661 0.9318 0.7195 0.6464 0.6464
0.5300 0.5300 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78040.64233034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00284786
PAW double counting = 81674.40453171 -81277.67659142
entropy T*S EENTRO = 0.02764421
eigenvalues EBANDS = -5183.49039720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59746155 eV
energy without entropy = -845.62510576 energy(sigma->0) = -845.60667629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1975293E-02 (-0.1109342E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6519327 magnetization
Broyden mixing:
rms(total) = 0.14432E-01 rms(broyden)= 0.14104E-01
rms(prec ) = 0.14881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
5.9761 3.5403 2.8576 2.4754 1.0633 1.9067 1.1752 1.1752 0.7823 0.7823
1.0229 1.0229 1.0056 1.0056 0.8831 0.8831 0.8442 0.8442 0.6566 0.6566
0.6436 0.6436 0.3755 0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78043.70990618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00769012
PAW double counting = 81676.37048069 -81279.64601972
entropy T*S EENTRO = 0.02809909
eigenvalues EBANDS = -5180.42266388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59548626 eV
energy without entropy = -845.62358535 energy(sigma->0) = -845.60485262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.7316422E-03 (-0.2998705E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6520150 magnetization
Broyden mixing:
rms(total) = 0.91633E-02 rms(broyden)= 0.91549E-02
rms(prec ) = 0.10019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
6.6045 3.5204 2.9430 2.4960 1.0632 2.1381 1.2594 1.2594 1.1685 1.1685
0.7434 0.7434 0.9368 0.9368 1.0269 1.0269 0.9501 0.9501 0.8542 0.6763
0.6763 0.6319 0.4870 0.4870 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78043.49330730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00193714
PAW double counting = 81674.32589051 -81277.60232461
entropy T*S EENTRO = 0.02828761
eigenvalues EBANDS = -5180.63353487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59621790 eV
energy without entropy = -845.62450550 energy(sigma->0) = -845.60564710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.2335563E-02 (-0.3267307E-03)
number of electron 560.0000262 magnetization
augmentation part 41.6534097 magnetization
Broyden mixing:
rms(total) = 0.33066E-01 rms(broyden)= 0.32987E-01
rms(prec ) = 0.37415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
6.8655 3.5746 2.9434 2.5207 1.0632 2.1717 1.2751 1.2751 1.1957 1.1957
0.7322 0.7322 1.0108 1.0108 1.0493 1.0493 0.9399 0.9399 0.6635 0.6635
0.7607 0.7536 0.6623 0.4249 0.4249 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78042.86417932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99302584
PAW double counting = 81689.91220397 -81293.18516164
entropy T*S EENTRO = 0.02846753
eigenvalues EBANDS = -5181.25974347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59855346 eV
energy without entropy = -845.62702099 energy(sigma->0) = -845.60804264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.1816415E-02 (-0.1022242E-03)
number of electron 560.0000261 magnetization
augmentation part 41.6530232 magnetization
Broyden mixing:
rms(total) = 0.15680E-01 rms(broyden)= 0.15641E-01
rms(prec ) = 0.17491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
7.1295 3.6043 2.9849 2.5499 1.0632 1.2784 1.2784 1.7563 1.4586 1.4586
1.2018 1.2018 0.7425 0.7425 0.9254 0.9254 1.0032 1.0032 0.8042 0.7305
0.6938 0.6938 0.6595 0.6595 0.4488 0.4488 0.3299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78044.30815863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99617600
PAW double counting = 81684.66976068 -81287.94435029
entropy T*S EENTRO = 0.02903374
eigenvalues EBANDS = -5179.81603216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59673705 eV
energy without entropy = -845.62577079 energy(sigma->0) = -845.60641496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) :-0.1439877E-03 (-0.9597672E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6524249 magnetization
Broyden mixing:
rms(total) = 0.61150E-02 rms(broyden)= 0.58356E-02
rms(prec ) = 0.65252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
7.2857 3.6157 3.0084 2.5753 1.0632 1.9253 1.9253 1.2635 1.2635 1.1285
1.1285 0.7462 0.7462 1.1147 1.1147 0.9911 0.9911 0.8241 0.8241 0.7947
0.7472 0.7472 0.6670 0.6670 0.4410 0.4410 0.4431 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78045.08313735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99927178
PAW double counting = 81685.46690623 -81288.74150116
entropy T*S EENTRO = 0.02967192
eigenvalues EBANDS = -5179.04492606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59688103 eV
energy without entropy = -845.62655295 energy(sigma->0) = -845.60677167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1832194E-03 (-0.1663980E-04)
number of electron 560.0000261 magnetization
augmentation part 41.6526648 magnetization
Broyden mixing:
rms(total) = 0.56586E-02 rms(broyden)= 0.56430E-02
rms(prec ) = 0.64546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
7.3377 3.6222 3.0988 2.5479 1.0632 1.9328 1.9328 1.2580 1.2580 1.1866
1.1866 0.7473 0.7473 0.7552 0.7552 1.1159 1.0380 1.0380 0.9637 0.7940
0.7882 0.7882 0.6962 0.6962 0.5089 0.5089 0.4760 0.4760 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78045.30087034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99820604
PAW double counting = 81689.39948736 -81292.67405891
entropy T*S EENTRO = 0.03011838
eigenvalues EBANDS = -5178.82678041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59706425 eV
energy without entropy = -845.62718263 energy(sigma->0) = -845.60710371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7083277E-04 (-0.2797559E-05)
number of electron 560.0000261 magnetization
augmentation part 41.6525584 magnetization
Broyden mixing:
rms(total) = 0.87413E-02 rms(broyden)= 0.87305E-02
rms(prec ) = 0.10111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
7.2432 3.6279 3.1010 2.5128 1.0632 2.0340 2.0340 1.2523 1.2523 1.5849
0.8930 0.8930 1.0710 1.0710 1.0686 1.0686 0.7238 0.7238 0.8713 0.8713
0.8127 0.8127 0.6694 0.6694 0.5649 0.5649 0.5103 0.4370 0.4370 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78045.45450712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99810255
PAW double counting = 81688.62336805 -81291.89848460
entropy T*S EENTRO = 0.03044858
eigenvalues EBANDS = -5178.67289616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59713509 eV
energy without entropy = -845.62758366 energy(sigma->0) = -845.60728461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.1037714E-03 (-0.2077468E-05)
number of electron 560.0000261 magnetization
augmentation part 41.6525250 magnetization
Broyden mixing:
rms(total) = 0.13258E-01 rms(broyden)= 0.13247E-01
rms(prec ) = 0.15368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
7.1632 3.6277 3.0704 2.5093 2.3567 2.3567 1.0632 1.2507 1.2507 1.6101
1.1118 1.1118 0.7389 0.7389 1.0744 1.0744 1.0110 1.0110 0.9387 0.9387
0.8764 0.6935 0.6897 0.6897 0.6191 0.6191 0.5117 0.5117 0.4605 0.4605
0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78045.64748260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99837102
PAW double counting = 81688.67587689 -81291.95130055
entropy T*S EENTRO = 0.03093167
eigenvalues EBANDS = -5178.48046891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59723886 eV
energy without entropy = -845.62817053 energy(sigma->0) = -845.60754941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.1233093E-05 (-0.3013617E-05)
number of electron 560.0000261 magnetization
augmentation part 41.6525250 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.05966263
-Hartree energ DENC = -78045.65990690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99852022
PAW double counting = 81688.50147087 -81291.77712914
entropy T*S EENTRO = 0.03128446
eigenvalues EBANDS = -5178.46831321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.59724009 eV
energy without entropy = -845.62852455 energy(sigma->0) = -845.60766824
--------------------------------------------------------------------------------------------------------
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 -90.0959 2 -90.1621 3 -89.9270 4 -89.9616 5 -89.8165
6 -90.1569 7 -90.1906 8 -89.9937 9 -90.1108 10 -89.9618
11 -89.9382 12 -90.1890 13 -90.1456 14 -90.0467 15 -90.2440
16 -90.1411 17 -90.8770 18 -89.9777 19 -90.1095 20 -90.1257
21 -90.1702 22 -90.0427 23 -90.0404 24 -90.4472 25 -89.9594
26 -90.3238 27 -90.1225 28 -90.9613 29 -90.5474 30 -90.3824
31 -90.6624 32 -75.4781 33 -76.0717 34 -76.0490 35 -75.6889
36 -76.5014 37 -75.8644 38 -76.0453 39 -75.6698 40 -76.0335
41 -75.9238 42 -76.0386 43 -75.3848 44 -76.0164 45 -76.0509
46 -76.0233 47 -76.4551 48 -75.5090 49 -75.7561 50 -76.0051
51 -75.9691 52 -76.4836 53 -75.9978 54 -76.0593 55 -75.9456
56 -76.0222 57 -76.0791 58 -76.0199 59 -76.1018 60 -75.9514
61 -75.9156 62 -76.2697 63 -75.5137 64 -76.2592 65 -76.0344
66 -76.6192 67 -76.5509 68 -76.1835 69 -76.0088 70 -76.3137
71 -76.0405 72 -76.0651 73 -76.0235 74 -76.2684 75 -76.0913
76 -76.3729 77 -76.1176 78 -75.9621 79 -75.5432 80 -75.8758
81 -75.9960 82 -76.2277 83 -76.5468 84 -76.0137 85 -76.0516
86 -76.6617 87 -76.0186 88 -76.2729 89 -76.0069 90 -76.2031
91 -76.0064 92 -75.7510 93 -76.0281 94 -76.6813 95 -75.8613
96 -76.0790 97 -76.0143 98 -76.1337 99 -75.8599 100 -75.6218
101 -76.1602 102 -38.9725 103 -40.7352 104 -39.0143 105 -40.7099
106 -38.9880 107 -40.7741 108 -39.0240 109 -40.7733 110 -40.0316
111 -40.0594 112 -40.2716 113 -39.9847 114 -39.9809 115 -40.1521
116 -39.8759 117 -39.5715
E-fermi : -2.0136 XC(G=0): -6.1439 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0833 2.00000
2 -21.6942 2.00000
3 -21.5738 2.00000
4 -21.5079 2.00000
5 -21.4134 2.00000
6 -21.3823 2.00000
7 -21.3726 2.00000
8 -21.3511 2.00000
9 -21.3106 2.00000
10 -21.3067 2.00000
11 -21.2941 2.00000
12 -21.2195 2.00000
13 -21.1761 2.00000
14 -21.1444 2.00000
15 -21.0021 2.00000
16 -20.8902 2.00000
17 -20.8341 2.00000
18 -20.8247 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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57512.70440 57450.74085-68939.57414 -45.86162 346.03459 -105.72680
Hartree 67596.71732 67249.88261-56814.66992 9.24457 346.44786 -35.53988
E(xc) -2609.82479 -2608.21577 -2609.27275 0.73615 -0.10103 -0.24313
Local ************************117865.76016 56.98033 -700.44865 104.52719
n-local -804.11791 -797.34780 -781.40150 -10.81639 -1.73102 -2.63868
augment 336.77282 331.88369 328.89818 0.04081 0.56551 2.68824
Kinetic 10547.81626 10468.50080 10417.61348 -1.19060 6.87153 39.61891
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7251598 -30.5964041 -49.0492951 9.1332534 -2.3612140 2.6858457
in kB -14.9271230 -22.0368042 -35.3273446 6.5781494 -1.7006446 1.9344579
external PRESSURE = -24.0970906 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.446E+01 0.107E+02 0.736E+02 -.402E+01 -.981E+01 -.733E+02 -.447E+00 -.764E+00 -.121E+00 0.119E-01 0.222E-01 0.673E-01
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0.817E+01 0.269E+00 0.375E+03 -.798E+01 -.101E+00 -.375E+03 -.191E+00 -.154E+00 0.207E+00 -.186E-02 0.427E-03 0.582E-01
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-----------------------------------------------------------------------------------------------
-.922E+02 -.796E+02 0.431E+02 0.405E-12 0.163E-12 0.281E-11 0.926E+02 0.796E+02 -.420E+02 -.369E+00 0.332E-01 -.100E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.007413 0.121601 0.199026
3.60745 1.20693 7.19747 -0.075275 -0.053045 0.056941
2.95262 0.86081 14.26309 0.125067 0.110348 0.104915
0.94443 3.87244 3.50819 -0.015525 -0.032961 0.106583
0.87618 3.72096 10.83849 0.107105 0.439334 -0.271259
3.39064 3.61268 5.35788 -0.005175 0.013262 0.047537
3.34935 3.40649 12.60290 -0.020199 -0.073260 -0.159105
1.22142 6.14950 8.95038 -0.108118 -0.215073 0.314093
3.66488 6.08197 7.18600 -0.025029 0.002571 0.165984
3.14630 5.81231 14.45610 -0.101049 -0.274199 -0.398182
1.07195 8.73013 3.43572 -0.004134 0.005982 0.101760
0.82611 8.53496 10.86184 0.323999 -0.149196 0.022533
3.47007 8.49364 5.35472 -0.006308 -0.040407 0.039398
3.34087 8.17860 12.63028 -0.063471 0.237674 -0.094780
6.05402 1.68671 9.06180 0.019557 -0.025990 -0.095298
8.43817 0.96283 7.22206 0.085605 -0.012174 0.017981
7.92422 1.18742 14.45130 -0.206314 0.050140 0.068360
5.77992 3.59475 3.48153 0.050658 -0.014048 0.123546
5.81259 4.13731 10.80144 -0.318770 0.783845 -0.155598
8.21829 3.38571 5.37797 0.027389 0.036166 0.046575
8.13549 3.44288 12.56038 0.070846 -0.002505 -0.034166
6.12592 6.61369 9.02469 -0.055587 -0.066255 0.209740
8.50051 5.89070 7.14882 0.072040 0.036209 0.141591
7.90184 6.37829 15.27268 -0.080943 0.135224 0.122525
5.85112 8.47203 3.45956 0.037119 0.007645 0.137308
5.71534 9.01134 10.85393 0.366154 -0.638765 0.619010
8.31669 8.28469 5.30648 0.003148 0.002899 0.015738
8.16553 8.34157 12.76777 -0.012766 -0.106179 0.067772
9.39794 3.77563 15.24825 -0.006445 0.027230 -0.056114
5.28723 2.16279 15.27221 -0.128501 0.195465 -0.084904
5.61347 5.04414 16.77909 -0.439398 -0.214455 -0.786312
0.66226 0.16681 2.42295 -0.007789 -0.005363 -0.029549
0.75887 0.29854 10.27441 -0.116362 0.003771 -0.098211
2.90234 2.36454 6.28998 0.001547 0.039037 -0.029080
2.95072 1.83117 12.94291 -0.014883 0.111898 0.069448
1.46938 2.63659 2.52250 0.013170 0.022598 -0.039691
1.48663 2.71351 9.72389 -0.036568 -0.189326 -0.145690
4.03951 4.78911 6.27773 0.019810 -0.104820 -0.070264
3.48415 4.30647 13.97840 -0.016072 -0.260301 -0.183659
4.49760 3.02877 4.31449 0.055889 -0.019679 -0.055638
4.33448 3.67200 11.26242 -0.499090 -0.615397 1.454893
2.13493 4.26225 4.55615 -0.067047 0.022903 -0.044833
1.90684 3.96544 12.04165 0.023396 0.033324 0.035144
2.56977 0.70314 8.34894 0.054394 -0.009509 -0.080476
1.46964 0.70113 14.93079 0.050801 -0.007818 -0.018017
0.10127 1.42851 7.87645 -0.066493 0.014774 -0.089411
8.73574 2.24865 15.42049 -0.025019 -0.002587 0.043604
0.45962 5.08884 2.57202 -0.005013 0.005681 -0.025243
0.65559 5.15467 10.10537 -0.252320 0.179057 -0.466706
2.96912 7.25033 6.28584 -0.015777 0.078266 -0.070128
3.67682 6.70792 13.20442 0.114927 0.135501 -0.133885
1.58035 7.44972 2.50044 0.011316 -0.025090 -0.036610
1.36834 7.60243 9.65692 -0.026998 0.104177 -0.010544
4.07443 9.68731 6.28742 0.020205 -0.061565 -0.040988
3.64905 9.19594 13.85841 -0.033834 -0.002648 0.007986
4.60886 7.90561 4.34981 0.043799 0.002683 -0.039000
4.25067 8.49844 11.33230 0.281021 0.030011 -0.249596
2.24022 9.12930 4.50392 -0.050556 0.024270 -0.039219
1.79270 8.42878 12.17342 0.010898 -0.066779 -0.008298
2.66471 5.64461 8.39878 0.083815 0.027396 -0.125633
0.24468 6.27738 7.66230 -0.038294 0.060683 -0.129009
9.01383 5.26141 15.90236 -0.404972 -0.004119 -0.041690
5.40179 9.64412 2.45033 0.005755 -0.007078 -0.041558
5.57307 0.80063 10.34514 0.087023 -0.051166 0.196467
7.93010 1.91788 6.01076 -0.031251 0.052874 -0.022873
7.63584 1.95142 13.02497 -0.006647 0.041010 0.015938
6.30340 2.32626 2.53849 -0.012621 0.007338 -0.036793
6.38445 3.18246 9.61212 0.082150 -0.090135 0.116657
8.53081 4.35370 6.64493 -0.014392 -0.118709 -0.098595
8.96316 4.17890 13.72785 -0.048824 0.010415 0.024543
9.46665 3.22759 4.35691 0.085713 -0.022895 -0.065861
9.18737 3.20005 11.41404 1.148282 -0.305214 -1.803515
6.94432 3.96806 4.55966 -0.078829 0.017145 -0.054170
6.84863 4.25164 12.05097 0.037441 0.027457 0.057587
7.35881 0.96868 8.43178 -0.063469 0.015865 0.019898
6.49826 0.96080 15.25543 -0.198699 0.581728 0.166973
4.91743 1.83061 7.91856 0.038873 0.003948 0.018917
3.83842 1.44443 15.51971 0.183341 0.173694 0.046476
5.36508 4.78358 2.47861 -0.008735 0.016709 -0.065788
5.69316 5.66081 10.26478 -0.173878 0.102845 -0.383530
8.01512 6.79763 5.89224 -0.035408 0.065884 -0.057913
8.11654 6.99401 13.72730 -0.218567 -0.107595 0.206026
6.34351 7.18914 2.52059 0.010486 -0.003969 -0.041053
6.28342 8.11344 9.62901 -0.009430 0.091567 -0.113890
8.63301 9.22321 6.59846 0.005376 -0.057032 -0.044793
8.63542 9.53531 13.90533 -0.060513 -0.011216 0.022886
9.56397 8.15141 4.28599 0.094429 -0.021924 -0.051149
9.09184 8.09275 11.38789 -0.735158 0.317580 1.729500
7.04670 8.88143 4.49138 -0.094398 0.044562 -0.070449
6.72531 8.84191 12.16200 0.024442 -0.007923 0.051408
7.52852 6.07982 8.43060 0.000101 -0.014787 -0.065536
6.42996 5.65040 15.40653 0.210758 0.549709 0.658134
5.03364 6.65883 7.83177 -0.027679 0.016861 -0.105007
3.95335 5.96003 15.88589 0.270702 0.091532 1.009323
5.41143 3.43028 16.27982 -0.513520 0.141083 0.106772
5.27645 2.63073 13.67367 -0.017771 0.095252 0.173770
8.08915 7.59800 16.37211 -0.110240 -0.090017 -0.070234
1.18088 3.56590 15.76417 -0.014043 0.031326 0.028104
1.61397 6.29990 14.66889 -0.103014 0.159988 0.099746
6.73371 4.70568 17.92222 0.578961 -0.289899 0.813683
4.59574 5.91743 17.99453 1.037883 -0.805712 0.613328
0.96997 1.11061 2.51920 0.000942 -0.023284 -0.001040
1.91101 2.92067 1.70578 0.006254 -0.015702 0.015894
0.89969 5.98315 2.57297 0.005919 -0.000504 0.005857
2.01151 7.69841 1.66639 -0.002053 -0.008878 0.032947
5.73694 0.83651 2.53741 0.004232 -0.016813 -0.015908
6.67964 2.59178 1.68331 0.004022 -0.011163 0.017960
5.73957 5.70577 2.54378 0.014121 0.011091 0.005480
6.73312 7.44186 1.66745 0.009661 -0.015366 0.027355
5.98905 2.22511 13.12640 -0.117415 -0.006982 0.128095
0.79081 0.14505 14.50067 -0.032870 -0.008858 -0.012244
7.48611 8.35760 16.28266 0.062971 -0.044109 0.005263
1.44541 2.62236 15.80213 -0.006450 0.022358 -0.033074
1.13222 5.98438 15.45270 -0.160545 -0.008044 0.095459
7.59300 5.12179 17.99502 0.426816 0.285329 -0.150148
4.92410 5.86871 18.94564 -0.298056 -0.011808 -1.599936
3.73327 6.37391 16.83326 0.026826 -0.606480 -1.408592
-----------------------------------------------------------------------------------
total drift: 0.058504 0.064284 0.087985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.5972400899 eV
energy without entropy= -845.6285245467 energy(sigma->0) = -845.60766824
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.983 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.622 0.992 0.526 2.140
6 0.619 0.975 0.509 2.103
7 0.601 0.909 0.456 1.966
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.988 0.507 2.122
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.625 0.993 0.522 2.140
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.948 0.472 2.040
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.916 0.440 1.972
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.599 0.892 0.433 1.924
29 0.623 0.955 0.472 2.049
30 0.616 0.939 0.463 2.019
31 0.587 0.845 0.400 1.832
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.970 0.006 4.212
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 2.995 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.235 2.971 0.005 4.211
42 1.234 2.991 0.005 4.230
43 1.235 2.999 0.006 4.240
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.235 2.988 0.006 4.228
51 1.237 2.994 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.002 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 1.242 2.942 0.006 4.190
63 1.239 2.972 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 4.239
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 4.240
70 1.242 2.996 0.007 4.245
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 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.242 2.936 0.006 4.184
77 1.231 3.005 0.005 4.241
78 1.242 2.968 0.007 4.218
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.961 0.004 4.194
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 1.234 2.948 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.243 2.943 0.006 4.192
93 1.231 3.007 0.005 4.242
94 1.233 2.971 0.007 4.211
95 1.226 2.975 0.004 4.204
96 1.244 2.976 0.010 4.229
97 1.244 2.948 0.011 4.203
98 1.245 2.957 0.011 4.213
99 1.244 2.967 0.011 4.222
100 1.240 2.990 0.010 4.240
101 1.246 2.906 0.009 4.160
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 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.156 0.006 0.000 0.163
116 0.144 0.005 0.000 0.149
117 0.122 0.005 0.000 0.127
--------------------------------------------------
tot 108.03 239.00 15.96 362.99
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1115.460
User time (sec): 869.666
System time (sec): 245.794
Elapsed time (sec): 1116.471
Maximum memory used (kb): 952288.
Average memory used (kb): N/A
Minor page faults: 359974
Major page faults: 0
Voluntary context switches: 29683