iterations/neb0_image06_iter47_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 11:36:34
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.323 0.593 0.615- 39 1.60 99 1.62 51 1.62 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 0.841 0.539- 51 1.61 57 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 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 0.812 0.658 0.653- 92 1.63 97 1.65 82 1.68 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.66
30 0.538 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.579 0.514 0.716- 95 1.66 100 1.68 92 1.68 101 1.75 94 2.08
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 0.439 0.595- 10 1.60 7 1.63
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.66
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.690 0.564- 14 1.61 10 1.62
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.919 0.537 0.679- 29 1.66 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.110 0.653- 17 1.65 30 1.69
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.718 0.586- 28 1.66 24 1.68
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.882 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.660 0.590 0.662- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.601 0.675- 117 1.00 10 1.65 31 2.08
95 0.543 0.355 0.695- 30 1.61 31 1.66
96 0.541 0.275 0.584- 110 0.99 30 1.66
97 0.833 0.783 0.700- 112 0.98 24 1.65
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.169 0.649 0.628- 114 0.97 10 1.62
100 0.696 0.483 0.767- 115 0.97 31 1.68
101 0.470 0.595 0.765- 116 0.96 31 1.75
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.612 0.228 0.561- 96 0.99
111 0.082 0.015 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.98
113 0.148 0.271 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.97
115 0.782 0.532 0.765- 100 0.97
116 0.509 0.604 0.803- 101 0.96
117 0.385 0.641 0.713- 94 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.303206300 0.089440330 0.609406720
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342314540 0.347744210 0.536818300
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322606710 0.592799850 0.615053120
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342758730 0.840635260 0.539349830
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810718700 0.123962060 0.617497730
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834915940 0.353492080 0.536090090
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811544020 0.657950760 0.653234080
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837177100 0.855652890 0.545318380
0.963212150 0.387111650 0.650806660
0.538402180 0.227707450 0.651637240
0.578998760 0.514024120 0.716465070
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302077790 0.187964210 0.552777720
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.355594970 0.439098160 0.594790600
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195593350 0.407361390 0.513513450
0.263719420 0.072158670 0.356370560
0.151167830 0.071961880 0.637383070
0.010392970 0.146599630 0.336202620
0.896433740 0.230991860 0.658529310
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378158830 0.689571200 0.563524960
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374642630 0.945187990 0.591578830
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183987300 0.863839110 0.519686900
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919038570 0.537320350 0.679098350
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782452920 0.201010520 0.556212710
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919904470 0.428901840 0.585860410
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703048740 0.436806900 0.514387110
0.755190000 0.099409530 0.359906590
0.665576610 0.110285220 0.653144050
0.504645980 0.187864810 0.338000330
0.392571840 0.150388080 0.663029620
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828582860 0.717551270 0.586461670
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.881502670 0.978771220 0.594610430
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689852640 0.906769150 0.519187890
0.772605710 0.623934630 0.359856240
0.660331070 0.590357070 0.661765450
0.516571310 0.683355240 0.334295690
0.411076590 0.600826730 0.674924500
0.543366270 0.355150580 0.695365970
0.540517450 0.274875590 0.583527350
0.832819070 0.782784950 0.699885530
0.119834700 0.367519550 0.672985080
0.168901960 0.648587420 0.628273350
0.696132380 0.482706450 0.767286890
0.469697370 0.594574040 0.765389510
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
0.612492320 0.227650390 0.561406310
0.081500870 0.015321990 0.618996190
0.768665500 0.858833830 0.695431820
0.147727570 0.270925910 0.674269230
0.115164060 0.614156880 0.660287480
0.782173020 0.532382510 0.764854160
0.508812060 0.604094390 0.802983800
0.385420560 0.640786790 0.712708680
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
0.30320630 0.08944033 0.60940672
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34231454 0.34774421 0.53681830
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32260671 0.59279985 0.61505312
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34275873 0.84063526 0.53934983
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81071870 0.12396206 0.61749773
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83491594 0.35349208 0.53609009
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81154402 0.65795076 0.65323408
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83717710 0.85565289 0.54531838
0.96321215 0.38711165 0.65080666
0.53840218 0.22770745 0.65163724
0.57899876 0.51402412 0.71646507
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30207779 0.18796421 0.55277772
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35559497 0.43909816 0.59479060
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19559335 0.40736139 0.51351345
0.26371942 0.07215867 0.35637056
0.15116783 0.07196188 0.63738307
0.01039297 0.14659963 0.33620262
0.89643374 0.23099186 0.65852931
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37815883 0.68957120 0.56352496
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37464263 0.94518799 0.59157883
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18398730 0.86383911 0.51968690
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91903857 0.53732035 0.67909835
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78245292 0.20101052 0.55621271
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91990447 0.42890184 0.58586041
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70304874 0.43680690 0.51438711
0.75519000 0.09940953 0.35990659
0.66557661 0.11028522 0.65314405
0.50464598 0.18786481 0.33800033
0.39257184 0.15038808 0.66302962
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82858286 0.71755127 0.58646167
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88150267 0.97877122 0.59461043
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68985264 0.90676915 0.51918789
0.77260571 0.62393463 0.35985624
0.66033107 0.59035707 0.66176545
0.51657131 0.68335524 0.33429569
0.41107659 0.60082673 0.67492450
0.54336627 0.35515058 0.69536597
0.54051745 0.27487559 0.58352735
0.83281907 0.78278495 0.69988553
0.11983470 0.36751955 0.67298508
0.16890196 0.64858742 0.62827335
0.69613238 0.48270645 0.76728689
0.46969737 0.59457404 0.76538951
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
0.61249232 0.22765039 0.56140631
0.08150087 0.01532199 0.61899619
0.76866550 0.85883383 0.69543182
0.14772757 0.27092591 0.67426923
0.11516406 0.61415688 0.66028748
0.78217302 0.53238251 0.76485416
0.50881206 0.60409439 0.80298380
0.38542056 0.64078679 0.71270868
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95453921 0.87153520 14.27698563
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33562242 3.38853086 12.57640735
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14358302 5.77643143 14.40926768
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33995075 8.19141898 12.63571523
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89990244 1.20792598 14.46653922
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13568809 3.44453994 12.55934708
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90794462 6.41128275 15.30375899
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15772156 8.33775557 12.77554450
9.38584742 3.77213979 15.24689017
5.24636313 2.21885426 15.26634873
5.64194920 5.00881551 16.78511439
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94354265 1.83158341 12.95029954
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.46503118 4.27871298 13.93456384
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90592419 3.96945974 12.03042878
2.56976642 0.70313717 8.34893544
1.47302771 0.70121959 14.93240660
0.10127243 1.42851371 7.87644740
8.73513722 2.25085860 15.42781395
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68490065 6.71940244 13.20208243
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65063767 9.21021423 13.85931952
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79283113 8.41752472 12.17505839
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95540592 5.23582143 15.90969883
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62447164 1.95871083 13.03077338
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96384353 4.17935678 13.72535021
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85073190 4.25638621 12.05089661
7.35881302 0.96867827 8.43177642
6.48559147 1.07465447 15.30164980
4.91743192 1.83061483 7.91856357
3.82534563 1.46542958 15.53324577
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07397653 6.99204919 13.73943634
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.58964410 9.53745997 13.93034288
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72214488 8.83584876 12.16336775
7.52851727 6.07981869 8.43059684
6.43447725 5.75262820 15.50362920
5.03363615 6.65883213 7.83177245
4.00566184 5.85464792 15.81191521
5.29473481 3.46070090 16.29081143
5.26697500 2.67847571 13.67069203
8.11525552 7.62770704 16.39669423
1.16770766 3.58122810 15.76647910
1.64583475 6.32004337 14.71898700
6.78333667 4.70364611 17.97575173
4.57688148 5.79371971 17.93130052
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
5.96832116 2.21829825 13.15244738
0.79417056 0.14930237 14.50164466
7.49012260 8.36875167 16.29235414
1.43950471 2.63998876 15.79656375
1.12219545 5.98454117 15.46900379
7.62174420 5.18770554 17.91875851
4.95802753 5.88648905 18.81204751
3.75566127 6.24403153 16.69711089
--------------------------------------------------------------------------------------------------------
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 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. 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 1343
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) : 0.4239852E+04 (-0.2386290E+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 = 46009.86731099
-Hartree energ DENC = -76116.42237173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30653307
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01188042
eigenvalues EBANDS = -1926.94743387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.85207445 eV
energy without entropy = 4239.86395487 energy(sigma->0) = 4239.85603459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4668218E+04 (-0.4571387E+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 = 46009.86731099
-Hartree energ DENC = -76116.42237173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30653307
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01967517
eigenvalues EBANDS = -6595.19677546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.36571155 eV
energy without entropy = -428.38538672 energy(sigma->0) = -428.37226994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139700E+03 (-0.5117286E+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 = 46009.86731099
-Hartree energ DENC = -76116.42237173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30653307
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02421732
eigenvalues EBANDS = -7109.17130275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.33569669 eV
energy without entropy = -942.35991402 energy(sigma->0) = -942.34376914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1227174E+02 (-0.1222648E+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 = 46009.86731099
-Hartree energ DENC = -76116.42237173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30653307
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02448260
eigenvalues EBANDS = -7121.44330805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.60743671 eV
energy without entropy = -954.63191931 energy(sigma->0) = -954.61559757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3906805E+00 (-0.3901450E+00)
number of electron 560.0000341 magnetization
augmentation part 51.9036611 magnetization
Broyden mixing:
rms(total) = 0.81137E+01 rms(broyden)= 0.81081E+01
rms(prec ) = 0.84256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -76116.42237173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.30653307
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02414586
eigenvalues EBANDS = -7121.83365184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.99811724 eV
energy without entropy = -955.02226310 energy(sigma->0) = -955.00616586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080012E+03 (-0.4700317E+02)
number of electron 560.0000295 magnetization
augmentation part 42.2696354 magnetization
Broyden mixing:
rms(total) = 0.37531E+01 rms(broyden)= 0.37508E+01
rms(prec ) = 0.37860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77430.29420194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09655344
PAW double counting = 45843.79517077 -45447.15931548
entropy T*S EENTRO = 0.01247689
eigenvalues EBANDS = -5760.03208897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99692331 eV
energy without entropy = -847.00940020 energy(sigma->0) = -847.00108228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4623931E+00 (-0.1456238E+01)
number of electron 560.0000294 magnetization
augmentation part 41.5793871 magnetization
Broyden mixing:
rms(total) = 0.14577E+01 rms(broyden)= 0.14575E+01
rms(prec ) = 0.14861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.2766 1.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77645.49581641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.22554128
PAW double counting = 65406.95923375 -65010.01984381
entropy T*S EENTRO = 0.01165552
eigenvalues EBANDS = -5555.79978256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53453026 eV
energy without entropy = -846.54618577 energy(sigma->0) = -846.53841543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3510577E+00 (-0.9622127E-01)
number of electron 560.0000295 magnetization
augmentation part 41.7961114 magnetization
Broyden mixing:
rms(total) = 0.59629E+00 rms(broyden)= 0.59627E+00
rms(prec ) = 0.61417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
1.0854 1.0854 2.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77749.01814383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14192771
PAW double counting = 75325.53752914 -74928.64475269
entropy T*S EENTRO = 0.01165192
eigenvalues EBANDS = -5455.79616684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18347259 eV
energy without entropy = -846.19512452 energy(sigma->0) = -846.18735657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6824577E-01 (-0.4239767E-01)
number of electron 560.0000295 magnetization
augmentation part 41.7197922 magnetization
Broyden mixing:
rms(total) = 0.86494E-01 rms(broyden)= 0.86450E-01
rms(prec ) = 0.99086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.5173 1.0372 1.0372 1.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77883.39581282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09353459
PAW double counting = 83200.86046119 -82804.54081171
entropy T*S EENTRO = 0.01164787
eigenvalues EBANDS = -5326.72872792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11522682 eV
energy without entropy = -846.12687469 energy(sigma->0) = -846.11910944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4081795E-02 (-0.6767570E-02)
number of electron 560.0000295 magnetization
augmentation part 41.6777244 magnetization
Broyden mixing:
rms(total) = 0.57439E-01 rms(broyden)= 0.57409E-01
rms(prec ) = 0.68054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
2.5564 1.6998 1.0276 1.0276 0.6790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77910.70322139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64115736
PAW double counting = 82730.37995315 -82334.01924678
entropy T*S EENTRO = 0.01163503
eigenvalues EBANDS = -5300.00590437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11114503 eV
energy without entropy = -846.12278005 energy(sigma->0) = -846.11502337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5884694E-02 (-0.6656977E-03)
number of electron 560.0000295 magnetization
augmentation part 41.6907612 magnetization
Broyden mixing:
rms(total) = 0.31617E-01 rms(broyden)= 0.31614E-01
rms(prec ) = 0.43233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
2.4888 2.3029 1.0301 1.0301 1.0237 1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77925.47692726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77404303
PAW double counting = 82514.68947425 -82118.24054824
entropy T*S EENTRO = 0.01164840
eigenvalues EBANDS = -5285.44743250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10526033 eV
energy without entropy = -846.11690873 energy(sigma->0) = -846.10914313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5432444E-02 (-0.7383001E-03)
number of electron 560.0000295 magnetization
augmentation part 41.6915881 magnetization
Broyden mixing:
rms(total) = 0.12385E-01 rms(broyden)= 0.12372E-01
rms(prec ) = 0.23537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
2.9560 2.5139 1.1518 1.1518 0.9038 0.9439 0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77947.67815101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92732175
PAW double counting = 82193.95421751 -81797.43483706
entropy T*S EENTRO = 0.01169797
eigenvalues EBANDS = -5263.46455903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09982789 eV
energy without entropy = -846.11152586 energy(sigma->0) = -846.10372721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1300142E-03 (-0.4963914E-03)
number of electron 560.0000295 magnetization
augmentation part 41.6969791 magnetization
Broyden mixing:
rms(total) = 0.14717E-01 rms(broyden)= 0.14710E-01
rms(prec ) = 0.19758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
3.1634 2.5372 1.1780 1.1780 1.1513 1.1513 0.8818 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77965.01517369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01542293
PAW double counting = 82109.87002404 -81713.30124651
entropy T*S EENTRO = 0.01175285
eigenvalues EBANDS = -5246.26495947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09969787 eV
energy without entropy = -846.11145072 energy(sigma->0) = -846.10361549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3207655E-02 (-0.3391766E-03)
number of electron 560.0000295 magnetization
augmentation part 41.6948374 magnetization
Broyden mixing:
rms(total) = 0.10072E-01 rms(broyden)= 0.10062E-01
rms(prec ) = 0.13392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
3.6851 2.4517 2.4517 1.1509 1.1509 0.9220 1.0096 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77975.93877027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05519941
PAW double counting = 82163.84677806 -81767.27879783
entropy T*S EENTRO = 0.01177447
eigenvalues EBANDS = -5235.38357136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10290553 eV
energy without entropy = -846.11468000 energy(sigma->0) = -846.10683035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5251965E-02 (-0.1533989E-03)
number of electron 560.0000295 magnetization
augmentation part 41.6937061 magnetization
Broyden mixing:
rms(total) = 0.43831E-02 rms(broyden)= 0.43765E-02
rms(prec ) = 0.59124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7621
5.1859 2.7925 2.4720 1.0831 1.0831 1.1152 1.1152 0.9079 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77988.06346625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08994433
PAW double counting = 82277.66306406 -81881.10221039
entropy T*S EENTRO = 0.01184965
eigenvalues EBANDS = -5223.29182088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10815749 eV
energy without entropy = -846.12000714 energy(sigma->0) = -846.11210738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2165627E-02 (-0.5668254E-04)
number of electron 560.0000295 magnetization
augmentation part 41.6913814 magnetization
Broyden mixing:
rms(total) = 0.38208E-02 rms(broyden)= 0.38190E-02
rms(prec ) = 0.44608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
5.4946 2.7717 2.4750 0.9951 0.9951 1.1159 1.1159 1.0075 1.0075 0.8928
0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77992.55349960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09876390
PAW double counting = 82275.23392488 -81878.67804233
entropy T*S EENTRO = 0.01186843
eigenvalues EBANDS = -5218.80782039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11032312 eV
energy without entropy = -846.12219155 energy(sigma->0) = -846.11427927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9807541E-03 (-0.1634884E-04)
number of electron 560.0000295 magnetization
augmentation part 41.6921237 magnetization
Broyden mixing:
rms(total) = 0.24229E-02 rms(broyden)= 0.24219E-02
rms(prec ) = 0.29560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7665
5.9150 2.7660 2.4529 1.4949 1.4949 1.1175 1.1175 0.9710 0.9520 0.9520
0.9823 0.9823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77993.26596416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09267599
PAW double counting = 82262.98699153 -81866.42963436
entropy T*S EENTRO = 0.01186574
eigenvalues EBANDS = -5218.09172060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11130387 eV
energy without entropy = -846.12316962 energy(sigma->0) = -846.11525912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1060501E-02 (-0.4325858E-05)
number of electron 560.0000295 magnetization
augmentation part 41.6921689 magnetization
Broyden mixing:
rms(total) = 0.10933E-02 rms(broyden)= 0.10927E-02
rms(prec ) = 0.15149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8874
7.2189 3.2362 2.5285 2.3810 0.9556 0.9556 1.1775 1.1775 1.0363 1.0363
0.9818 0.9818 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77993.99966534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08942607
PAW double counting = 82252.27741798 -81855.72169537
entropy T*S EENTRO = 0.01186964
eigenvalues EBANDS = -5217.35419934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11236438 eV
energy without entropy = -846.12423402 energy(sigma->0) = -846.11632092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.6344223E-03 (-0.3185856E-05)
number of electron 560.0000295 magnetization
augmentation part 41.6923674 magnetization
Broyden mixing:
rms(total) = 0.83566E-03 rms(broyden)= 0.83530E-03
rms(prec ) = 0.98679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
7.3882 3.2657 2.5310 2.4274 1.3167 1.3167 0.9821 0.9821 1.0641 1.0641
1.1245 0.9862 0.9048 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77994.56301884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08552616
PAW double counting = 82248.28486264 -81851.73008370
entropy T*S EENTRO = 0.01187495
eigenvalues EBANDS = -5216.78664199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11299880 eV
energy without entropy = -846.12487375 energy(sigma->0) = -846.11695711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.1256886E-03 (-0.2940934E-05)
number of electron 560.0000295 magnetization
augmentation part 41.6923241 magnetization
Broyden mixing:
rms(total) = 0.66343E-03 rms(broyden)= 0.66234E-03
rms(prec ) = 0.75441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
7.4859 3.3300 2.6263 2.4457 1.1753 1.1753 1.1064 1.1064 1.0019 0.8977
0.8977 1.0452 1.0452 0.9806 0.9806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77994.58615535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08675308
PAW double counting = 82248.06524446 -81851.50980391
entropy T*S EENTRO = 0.01187785
eigenvalues EBANDS = -5216.76552261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11312449 eV
energy without entropy = -846.12500234 energy(sigma->0) = -846.11708377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5060821E-04 (-0.4146813E-06)
number of electron 560.0000295 magnetization
augmentation part 41.6924205 magnetization
Broyden mixing:
rms(total) = 0.37810E-03 rms(broyden)= 0.37797E-03
rms(prec ) = 0.45430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
7.7078 3.6845 2.7288 2.4312 1.5722 1.5722 1.1088 1.1088 0.9888 0.9888
1.1370 1.0816 1.0816 0.9252 0.9252 0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77994.58059568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08629641
PAW double counting = 82247.32159686 -81850.76562314
entropy T*S EENTRO = 0.01187769
eigenvalues EBANDS = -5216.77120923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11317509 eV
energy without entropy = -846.12505279 energy(sigma->0) = -846.11713433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5652740E-04 (-0.3681467E-06)
number of electron 560.0000295 magnetization
augmentation part 41.6923893 magnetization
Broyden mixing:
rms(total) = 0.20120E-03 rms(broyden)= 0.20097E-03
rms(prec ) = 0.24238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9081
8.1349 4.4803 2.8784 2.4917 1.9306 1.0238 1.0238 0.9840 0.9840 1.3049
1.3049 1.1393 1.0315 1.0315 0.8903 0.8903 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77994.59855538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08722687
PAW double counting = 82248.08436327 -81851.52789248
entropy T*S EENTRO = 0.01187872
eigenvalues EBANDS = -5216.75473460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11323162 eV
energy without entropy = -846.12511034 energy(sigma->0) = -846.11719120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1250875E-04 (-0.1951878E-06)
number of electron 560.0000295 magnetization
augmentation part 41.6923307 magnetization
Broyden mixing:
rms(total) = 0.17309E-03 rms(broyden)= 0.17300E-03
rms(prec ) = 0.19404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8967
8.1583 4.7060 2.8895 2.5210 2.0100 1.1414 1.1414 1.3778 1.3778 0.9863
0.9863 1.0786 1.0786 1.0949 1.0030 0.8751 0.8751 0.8403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77994.60969900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08776850
PAW double counting = 82248.25303641 -81851.69644543
entropy T*S EENTRO = 0.01187939
eigenvalues EBANDS = -5216.74426599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11324413 eV
energy without entropy = -846.12512352 energy(sigma->0) = -846.11720393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2875873E-05 (-0.1165614E-06)
number of electron 560.0000295 magnetization
augmentation part 41.6923307 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46009.86731099
-Hartree energ DENC = -77994.60929326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08775294
PAW double counting = 82248.61034279 -81852.05380272
entropy T*S EENTRO = 0.01187949
eigenvalues EBANDS = -5216.74460823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11324701 eV
energy without entropy = -846.12512650 energy(sigma->0) = -846.11720684
--------------------------------------------------------------------------------------------------------
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 -90.2085 2 -90.2412 3 -90.0280 4 -89.9896 5 -89.9432
6 -90.2101 7 -90.2290 8 -90.0958 9 -90.1860 10 -89.9199
11 -89.9686 12 -90.3100 13 -90.1998 14 -90.1336 15 -90.3384
16 -90.2206 17 -90.9492 18 -90.0028 19 -90.2238 20 -90.1798
21 -90.2577 22 -90.1290 23 -90.1172 24 -90.4281 25 -89.9872
26 -90.4078 27 -90.1777 28 -91.0982 29 -90.5605 30 -90.3718
31 -90.2529 32 -75.5024 33 -76.1980 34 -76.1164 35 -75.8832
36 -76.5152 37 -75.9996 38 -76.1101 39 -75.7900 40 -76.0740
41 -76.0663 42 -76.0814 43 -75.6226 44 -76.1135 45 -76.1460
46 -76.1192 47 -76.5038 48 -75.5277 49 -75.8798 50 -76.0707
51 -76.0381 52 -76.4982 53 -76.1043 54 -76.1254 55 -76.0571
56 -76.0654 57 -76.1470 58 -76.0650 59 -76.2143 60 -76.0435
61 -76.0062 62 -76.3202 63 -75.5325 64 -76.3618 65 -76.0999
66 -76.7100 67 -76.5614 68 -76.2848 69 -76.0785 70 -76.3855
71 -76.0837 72 -76.1939 73 -76.0657 74 -76.3475 75 -76.1799
76 -76.4115 77 -76.2048 78 -76.0671 79 -75.5561 80 -75.9693
81 -76.0607 82 -76.3348 83 -76.5581 84 -76.1000 85 -76.1217
86 -76.7260 87 -76.0650 88 -76.3924 89 -76.0521 90 -76.2870
91 -76.0918 92 -75.7328 93 -76.1082 94 -76.3793 95 -75.9760
96 -76.2412 97 -76.0403 98 -76.1699 99 -75.9102 100 -75.2220
101 -75.8837 102 -38.9900 103 -40.7380 104 -39.0288 105 -40.7136
106 -39.0016 107 -40.7734 108 -39.0336 109 -40.7735 110 -40.1824
111 -40.1868 112 -40.3101 113 -40.0400 114 -40.0302 115 -39.6230
116 -40.0780 117 -39.8217
E-fermi : -1.8138 XC(G=0): -6.1282 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7710 2.00000
3 -21.6611 2.00000
4 -21.5688 2.00000
5 -21.5145 2.00000
6 -21.4690 2.00000
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254 -3.0742 2.00000
255 -3.0686 2.00000
256 -3.0447 2.00000
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258 -3.0306 2.00000
259 -3.0114 2.00000
260 -2.9857 2.00000
261 -2.9675 2.00000
262 -2.9554 2.00000
263 -2.9346 2.00000
264 -2.9140 2.00000
265 -2.8357 2.00000
266 -2.8145 2.00000
267 -2.7704 2.00000
268 -2.7661 2.00000
269 -2.7463 2.00000
270 -2.7196 2.00000
271 -2.7024 2.00000
272 -2.6447 2.00000
273 -2.6254 2.00000
274 -2.6004 2.00000
275 -2.5760 2.00000
276 -2.5514 2.00000
277 -2.5273 2.00001
278 -2.4627 2.00004
279 -2.3555 2.00087
280 -1.9849 2.00571
281 2.6974 -0.00000
282 3.0810 -0.00000
283 3.6739 0.00000
284 4.1197 0.00000
285 4.3553 0.00000
286 4.3822 0.00000
287 4.5014 0.00000
288 4.6416 0.00000
289 4.6966 0.00000
290 4.8972 0.00000
291 4.9722 0.00000
292 5.0802 0.00000
293 5.1401 0.00000
294 5.2394 0.00000
295 5.2667 0.00000
296 5.3567 0.00000
297 5.3839 0.00000
298 5.4380 0.00000
299 5.5669 0.00000
300 5.5893 0.00000
301 5.6629 0.00000
302 5.7176 0.00000
303 5.8172 0.00000
304 5.8616 0.00000
305 5.8958 0.00000
306 5.9805 0.00000
307 6.0262 0.00000
308 6.0715 0.00000
309 6.1561 0.00000
310 6.2027 0.00000
311 6.2171 0.00000
312 6.2630 0.00000
313 6.3351 0.00000
314 6.3547 0.00000
315 6.3794 0.00000
316 6.4223 0.00000
317 6.4541 0.00000
318 6.4936 0.00000
319 6.5065 0.00000
320 6.5659 0.00000
321 6.5950 0.00000
322 6.6182 0.00000
323 6.6263 0.00000
324 6.6643 0.00000
325 6.7047 0.00000
326 6.7106 0.00000
327 6.7625 0.00000
328 6.7879 0.00000
329 6.8211 0.00000
330 6.8493 0.00000
331 6.8797 0.00000
332 6.8995 0.00000
333 6.9203 0.00000
334 6.9549 0.00000
335 7.0003 0.00000
336 7.0065 0.00000
337 7.0470 0.00000
338 7.0798 0.00000
339 7.1121 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7472 2.00000
3 -21.6743 2.00000
4 -21.6094 2.00000
5 -21.5182 2.00000
6 -21.4923 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.790 37.389 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.985 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.985
-0.004 -0.005 7.985 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.011 0.074 -0.081 -0.006 -0.033
-7.077 3.881 -0.116 -0.006 -0.041 0.046 0.003 0.019
0.198 -0.116 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.041 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57463.63565 57324.68046-68778.63720 -18.05614 333.42608 -102.13635
Hartree 67526.31082 67103.23765-56634.91276 24.12520 332.71777 -12.74744
E(xc) -2611.06058 -2609.55851 -2610.62123 0.74597 -0.16850 -0.27434
Local ************************117523.97594 16.86817 -671.15193 73.80496
n-local -804.36259 -796.02671 -781.58609 -9.86215 -1.21005 -3.97951
augment 336.93676 331.82369 329.07350 -0.23172 0.45375 3.03459
Kinetic 10554.07064 10471.68387 10426.52306 -5.05118 6.48151 45.73080
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2428969 -25.3477653 -42.5875963 8.5381528 0.5486354 3.4327162
in kB -11.6988106 -18.2565160 -30.6733601 6.1495331 0.3951500 2.4723851
external PRESSURE = -20.2095622 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.975E+02 -.157E+03 -.707E+03 -.108E+03 0.182E+03 0.683E+03 0.105E+02 -.249E+02 0.237E+02 -.328E-03 0.104E-04 0.706E-03
-.103E+03 0.782E+02 -.915E+03 0.899E+02 -.104E+03 0.938E+03 0.135E+02 0.257E+02 -.238E+02 0.354E-03 -.351E-03 0.395E-03
0.152E+03 -.122E+03 -.875E+03 -.180E+03 0.127E+03 0.860E+03 0.282E+02 -.578E+01 0.149E+02 -.116E-03 -.459E-03 0.229E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.345E-04 0.763E-04 0.120E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.812E-04 -.119E-03 0.528E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.349E-04 0.887E-04 0.758E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.774E-04 0.601E-04 0.554E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.508E-04 0.894E-04 0.523E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.125E-04 -.111E-03 0.584E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.388E-04 0.786E-04 0.120E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.281E-04 0.487E-04 0.748E-04
-.312E+02 0.436E+02 -.301E+02 0.365E+02 -.470E+02 0.259E+02 -.543E+01 0.352E+01 0.426E+01 0.137E-03 -.818E-04 0.160E-04
0.469E+02 0.546E+02 -.941E+02 -.528E+02 -.593E+02 0.907E+02 0.583E+01 0.465E+01 0.343E+01 0.336E-04 0.130E-03 0.139E-03
0.491E+02 -.756E+02 -.144E+03 -.542E+02 0.819E+02 0.143E+03 0.515E+01 -.633E+01 0.642E+00 0.936E-04 -.671E-04 0.698E-04
-.247E+02 0.753E+02 -.160E+03 0.271E+02 -.830E+02 0.161E+03 -.243E+01 0.774E+01 -.367E+00 -.889E-04 0.668E-04 0.165E-03
0.334E+02 -.295E+01 -.195E+03 -.379E+02 0.231E+00 0.202E+03 0.460E+01 0.268E+01 -.629E+01 -.320E-04 -.203E-04 0.102E-03
-.862E+02 -.393E+02 -.147E+03 0.936E+02 0.433E+02 0.146E+03 -.727E+01 -.404E+01 0.293E+00 0.154E-03 -.161E-04 0.240E-04
-.153E+02 -.254E+02 -.195E+03 0.188E+02 0.262E+02 0.203E+03 -.328E+01 -.867E+00 -.788E+01 0.174E-04 -.767E-04 -.258E-04
0.525E+02 -.640E+02 -.191E+03 -.546E+02 0.670E+02 0.197E+03 0.174E+01 -.284E+01 -.653E+01 -.122E-04 -.463E-04 0.464E-04
-----------------------------------------------------------------------------------------------
-.104E+03 -.757E+02 0.617E+02 0.654E-12 0.952E-12 -.483E-12 0.104E+03 0.758E+02 -.617E+02 0.177E-02 -.380E-02 0.361E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.005125 0.100286 0.137551
3.60745 1.20693 7.19747 -0.068682 -0.053885 0.009860
2.95454 0.87154 14.27699 0.043545 -0.035084 0.023772
0.94443 3.87244 3.50819 -0.011869 -0.033975 0.057007
0.87618 3.72096 10.83849 -0.160240 0.435401 -0.553920
3.39064 3.61268 5.35788 -0.004672 0.016410 0.002260
3.33562 3.38853 12.57641 0.190060 -0.100829 -0.243767
1.22142 6.14950 8.95038 -0.104410 -0.207249 0.280181
3.66488 6.08197 7.18600 -0.017726 0.004932 0.126633
3.14358 5.77643 14.40927 0.046833 0.101997 0.356977
1.07195 8.73013 3.43572 0.003331 -0.001755 0.054108
0.82611 8.53496 10.86184 0.367258 -0.182419 0.067331
3.47007 8.49364 5.35472 -0.006098 -0.041030 -0.000734
3.33995 8.19142 12.63572 0.083295 0.074307 -0.168256
6.05402 1.68671 9.06180 0.025925 -0.031402 -0.122794
8.43817 0.96283 7.22206 0.069742 -0.017905 -0.023195
7.89990 1.20793 14.46654 -0.129804 -0.006643 0.048591
5.77992 3.59475 3.48153 0.051815 -0.014150 0.069125
5.81259 4.13731 10.80144 -0.261593 0.806102 -0.127950
8.21829 3.38571 5.37797 0.023965 0.041074 0.000015
8.13569 3.44454 12.55935 -0.016859 -0.003316 0.003955
6.12592 6.61369 9.02469 -0.060509 -0.058876 0.196381
8.50051 5.89070 7.14882 0.058798 0.032678 0.106185
7.90794 6.41128 15.30376 -0.062692 0.061717 0.114260
5.85112 8.47203 3.45956 0.038175 0.000574 0.084795
5.71534 9.01134 10.85393 0.347996 -0.683640 0.626808
8.31669 8.28469 5.30648 -0.001001 0.005797 -0.025128
8.15772 8.33776 12.77554 -0.063704 -0.022897 0.089640
9.38585 3.77214 15.24689 -0.044396 0.131792 0.074430
5.24636 2.21885 15.26635 0.040010 -0.014735 0.124417
5.64195 5.00882 16.78511 -0.297295 0.179404 0.237326
0.66226 0.16681 2.42295 -0.010101 -0.010790 -0.012792
0.75887 0.29854 10.27441 -0.104755 -0.002007 -0.065399
2.90234 2.36454 6.28998 0.000558 0.027504 -0.004548
2.94354 1.83158 12.95030 -0.039514 -0.075526 -0.055013
1.46938 2.63659 2.52250 0.010236 0.029142 -0.020114
1.48663 2.71351 9.72389 -0.027581 -0.186386 -0.123362
4.03951 4.78911 6.27773 0.019715 -0.094967 -0.048384
3.46503 4.27871 13.93456 -0.082219 -0.103062 -0.009751
4.49760 3.02877 4.31449 0.043705 -0.020407 -0.030167
4.33448 3.67200 11.26242 -0.465586 -0.664535 1.223330
2.13493 4.26225 4.55615 -0.056256 0.022255 -0.020452
1.90592 3.96946 12.03043 -0.051853 0.021499 0.032293
2.56977 0.70314 8.34894 0.038631 -0.005384 -0.052215
1.47303 0.70122 14.93241 -0.062030 0.028894 0.047556
0.10127 1.42851 7.87645 -0.047365 0.019435 -0.060807
8.73514 2.25086 15.42781 0.087336 -0.003449 0.005598
0.45962 5.08884 2.57202 -0.005658 0.000297 -0.005571
0.65559 5.15467 10.10537 -0.260519 0.173307 -0.465319
2.96912 7.25033 6.28584 -0.017009 0.069229 -0.049544
3.68490 6.71940 13.20208 0.003772 0.026938 -0.226336
1.58035 7.44972 2.50044 0.007815 -0.014754 -0.016798
1.36834 7.60243 9.65692 -0.037359 0.113247 -0.005057
4.07443 9.68731 6.28742 0.019454 -0.049465 -0.018487
3.65064 9.21021 13.85932 0.008787 0.019936 0.033243
4.60886 7.90561 4.34981 0.032702 0.003526 -0.015439
4.25067 8.49844 11.33230 0.238461 0.088802 -0.208486
2.24022 9.12930 4.50392 -0.041350 0.024927 -0.015896
1.79283 8.41752 12.17506 -0.113888 0.034703 -0.056122
2.66471 5.64461 8.39878 0.068505 0.023501 -0.102381
0.24468 6.27738 7.66230 -0.026474 0.060502 -0.108355
8.95541 5.23582 15.90970 0.031791 0.163542 -0.020792
5.40179 9.64412 2.45033 0.005049 -0.012526 -0.022338
5.57307 0.80063 10.34514 0.088518 -0.039248 0.209225
7.93010 1.91788 6.01076 -0.028019 0.042466 -0.000137
7.62447 1.95871 13.03077 -0.012349 0.021066 0.003330
6.30340 2.32626 2.53849 -0.015128 0.013883 -0.016859
6.38445 3.18246 9.61212 0.080479 -0.086517 0.133806
8.53081 4.35370 6.64493 -0.010241 -0.108743 -0.076036
8.96384 4.17936 13.72535 0.007082 0.000272 -0.026976
9.46665 3.22759 4.35691 0.073551 -0.025589 -0.041004
9.18737 3.20005 11.41404 1.177862 -0.339430 -1.824876
6.94432 3.96806 4.55966 -0.064995 0.016507 -0.027270
6.85073 4.25639 12.05090 -0.011021 0.039153 -0.025425
7.35881 0.96868 8.43178 -0.067328 0.019304 0.035608
6.48559 1.07465 15.30165 -0.174600 0.054322 -0.030023
4.91743 1.83061 7.91856 0.044227 0.006459 0.037982
3.82535 1.46543 15.53325 0.004014 0.055455 -0.145940
5.36508 4.78358 2.47861 -0.008499 0.010684 -0.042633
5.69316 5.66081 10.26478 -0.190055 0.084703 -0.377621
8.01512 6.79763 5.89224 -0.032170 0.057763 -0.037981
8.07398 6.99205 13.73944 0.022064 0.017203 0.159568
6.34351 7.18914 2.52059 0.008239 0.006729 -0.020134
6.28342 8.11344 9.62901 -0.008412 0.095615 -0.116293
8.63301 9.22321 6.59846 0.008968 -0.045531 -0.021074
8.58964 9.53746 13.93034 -0.035268 -0.014751 0.005275
9.56397 8.15141 4.28599 0.082050 -0.022979 -0.028312
9.09184 8.09275 11.38789 -0.857813 0.324737 1.953953
7.04670 8.88143 4.49138 -0.080892 0.045364 -0.045172
6.72214 8.83585 12.16337 -0.036934 0.038422 -0.031827
7.52852 6.07982 8.43060 -0.000262 -0.014628 -0.052390
6.43448 5.75263 15.50363 0.054395 -0.021108 0.159434
5.03364 6.65883 7.83177 -0.023382 0.016653 -0.092428
4.00566 5.85465 15.81192 -0.044550 -0.065718 -0.299682
5.29473 3.46070 16.29081 0.167172 0.019418 0.079541
5.26697 2.67848 13.67069 0.036670 -0.060644 0.132986
8.11526 7.62771 16.39669 0.062421 0.059224 -0.140469
1.16771 3.58123 15.76648 0.043592 0.039379 -0.015791
1.64583 6.32004 14.71899 -0.291846 0.124154 -0.071443
6.78334 4.70365 17.97575 0.329223 0.009612 -0.126446
4.57688 5.79372 17.93130 0.390576 -0.450100 -0.409354
0.96997 1.11061 2.51920 0.001825 -0.015985 -0.005665
1.91101 2.92067 1.70578 0.005981 -0.015820 0.007881
0.89969 5.98315 2.57297 0.006700 0.002622 0.000213
2.01151 7.69841 1.66639 -0.002007 -0.010992 0.025222
5.73694 0.83651 2.53741 0.005031 -0.011251 -0.020770
6.67964 2.59178 1.68331 0.003288 -0.010911 0.009684
5.73957 5.70577 2.54378 0.014178 0.012872 -0.000576
6.73312 7.44186 1.66745 0.008920 -0.017532 0.019078
5.96832 2.21830 13.15245 -0.080508 0.066734 0.035399
0.79417 0.14930 14.50164 -0.070514 -0.038163 -0.014895
7.49012 8.36875 16.29235 0.122557 -0.036779 0.090379
1.43950 2.63999 15.79656 0.021869 0.016273 0.010620
1.12220 5.98454 15.46900 0.077912 -0.043723 0.018845
7.62174 5.18771 17.91876 0.102995 -0.070306 -0.044900
4.95803 5.88649 18.81205 0.275913 -0.100167 0.256769
3.75566 6.24403 16.69711 -0.432803 0.158953 -0.282354
-----------------------------------------------------------------------------------
total drift: 0.061740 0.017800 0.030186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1132470068 eV
energy without entropy= -846.1251265004 energy(sigma->0) = -846.11720684
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.479 2.018
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.995 0.514 2.137
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.625 0.993 0.523 2.141
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.931 0.456 2.005
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.598 0.886 0.427 1.911
29 0.624 0.962 0.480 2.065
30 0.621 0.959 0.481 2.061
31 0.594 0.878 0.424 1.896
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.982 0.006 4.223
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.238 3.009 0.006 4.252
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.009 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.237 2.966 0.006 4.208
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.996 0.006 4.239
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.951 0.006 4.197
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.240 2.950 0.006 4.196
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.960 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.945 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.006 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.215
91 1.231 3.007 0.005 4.244
92 1.240 2.969 0.006 4.215
93 1.231 3.007 0.005 4.242
94 1.236 2.999 0.008 4.243
95 1.227 2.993 0.004 4.224
96 1.246 2.976 0.010 4.233
97 1.245 2.947 0.011 4.204
98 1.245 2.958 0.011 4.214
99 1.241 2.970 0.010 4.221
100 1.244 2.952 0.010 4.206
101 1.245 2.945 0.010 4.201
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.149 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.156 0.006 0.000 0.163
117 0.138 0.006 0.000 0.144
--------------------------------------------------
tot 108.08 239.26 16.07 363.40
total amount of memory used by VASP MPI-rank0 426132. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12066. 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): 1046.551
User time (sec): 853.133
System time (sec): 193.418
Elapsed time (sec): 1046.655
Maximum memory used (kb): 941112.
Average memory used (kb): N/A
Minor page faults: 305972
Major page faults: 0
Voluntary context switches: 22039