./iterations/neb0_image06_iter16_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 00:39:15
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 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 43 1.64 35 1.65 39 1.66 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 0.596 0.617- 39 1.62 99 1.63 51 1.64 94 1.72
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 0.840 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 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 0.816 0.656 0.652- 97 1.64 92 1.66 82 1.67 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
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 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.543 0.216 0.651- 95 1.63 78 1.63 96 1.66 76 1.68
31 0.578 0.513 0.713- 100 1.69 95 1.72 92 1.73 101 2.06 94 2.14
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 0.187 0.552- 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 0.357 0.441 0.596- 10 1.62 7 1.66
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 0.195 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 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 1.68
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 0.687 0.563- 14 1.62 10 1.64
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 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 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 0.927 0.540 0.679- 29 1.67 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 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 0.919 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 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.832 0.719 0.586- 28 1.65 24 1.67
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 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 0.665 0.577 0.655- 24 1.66 31 1.73
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.400 0.619 0.683- 117 0.96 10 1.72 31 2.14
95 0.562 0.343 0.695- 30 1.63 31 1.72
96 0.542 0.271 0.584- 110 0.98 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.165 0.647 0.625- 114 0.98 10 1.63
100 0.695 0.478 0.764- 115 0.98 31 1.69
101 0.461 0.619 0.772- 116 1.03 31 2.06
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 0.229 0.561- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.117 0.614 0.659- 99 0.98
115 0.785 0.523 0.769- 100 0.98
116 0.510 0.597 0.810- 101 1.03
117 0.378 0.663 0.718- 94 0.96
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
0.302980310 0.088422460 0.608983420
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342868500 0.348310110 0.536973700
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323195470 0.596346820 0.617324480
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342619420 0.839911380 0.538987610
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813769790 0.121761860 0.616733570
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834879570 0.353191100 0.536078200
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.816333830 0.656202070 0.651676770
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838180650 0.856002900 0.544866690
0.964625380 0.387457060 0.650744900
0.543345950 0.216065890 0.650802120
0.577766020 0.513333860 0.713346960
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303253660 0.187396500 0.552416550
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357057220 0.441272870 0.596135910
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195336170 0.406713390 0.513934980
0.263719420 0.072158670 0.356370560
0.151237690 0.072220790 0.637310250
0.010392970 0.146599630 0.336202620
0.896376560 0.230610550 0.658107600
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376696410 0.687161610 0.562721810
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374546080 0.943857050 0.591620740
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183803830 0.865417180 0.519626810
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.926673600 0.539991130 0.678642690
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783349110 0.200197360 0.555954670
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919372320 0.428736160 0.585913620
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702760820 0.436225730 0.514453860
0.755190000 0.099409530 0.359906590
0.668056530 0.096887040 0.651042430
0.504645980 0.187864810 0.338000330
0.392999580 0.148406290 0.662490280
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832257120 0.718533750 0.585568140
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886139770 0.978264720 0.593522000
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690151460 0.907335620 0.519175320
0.772605710 0.623934630 0.359856240
0.665487910 0.577135440 0.654767990
0.516571310 0.683355240 0.334295690
0.399757530 0.618752000 0.682612840
0.561585020 0.343231310 0.695192440
0.542115210 0.270818230 0.583818710
0.829945100 0.780098650 0.698930760
0.121310160 0.365915690 0.672940550
0.164992540 0.646650170 0.625353320
0.695488940 0.478055510 0.764221180
0.460878550 0.618719850 0.772247880
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
0.614800400 0.228715090 0.560510260
0.081654840 0.015254700 0.618970810
0.768157390 0.858010170 0.695007040
0.148102800 0.268903890 0.674423820
0.116616670 0.614009540 0.659209540
0.784632080 0.522564980 0.769153680
0.509972120 0.597213550 0.810045760
0.378211900 0.662980420 0.718235710
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
0.30298031 0.08842246 0.60898342
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34286850 0.34831011 0.53697370
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32319547 0.59634682 0.61732448
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34261942 0.83991138 0.53898761
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81376979 0.12176186 0.61673357
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83487957 0.35319110 0.53607820
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81633383 0.65620207 0.65167677
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83818065 0.85600290 0.54486669
0.96462538 0.38745706 0.65074490
0.54334595 0.21606589 0.65080212
0.57776602 0.51333386 0.71334696
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30325366 0.18739650 0.55241655
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35705722 0.44127287 0.59613591
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19533617 0.40671339 0.51393498
0.26371942 0.07215867 0.35637056
0.15123769 0.07222079 0.63731025
0.01039297 0.14659963 0.33620262
0.89637656 0.23061055 0.65810760
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37669641 0.68716161 0.56272181
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37454608 0.94385705 0.59162074
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18380383 0.86541718 0.51962681
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92667360 0.53999113 0.67864269
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78334911 0.20019736 0.55595467
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91937232 0.42873616 0.58591362
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70276082 0.43622573 0.51445386
0.75519000 0.09940953 0.35990659
0.66805653 0.09688704 0.65104243
0.50464598 0.18786481 0.33800033
0.39299958 0.14840629 0.66249028
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83225712 0.71853375 0.58556814
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88613977 0.97826472 0.59352200
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69015146 0.90733562 0.51917532
0.77260571 0.62393463 0.35985624
0.66548791 0.57713544 0.65476799
0.51657131 0.68335524 0.33429569
0.39975753 0.61875200 0.68261284
0.56158502 0.34323131 0.69519244
0.54211521 0.27081823 0.58381871
0.82994510 0.78009865 0.69893076
0.12131016 0.36591569 0.67294055
0.16499254 0.64665017 0.62535332
0.69548894 0.47805551 0.76422118
0.46087855 0.61871985 0.77224788
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
0.61480040 0.22871509 0.56051026
0.08165484 0.01525470 0.61897081
0.76815739 0.85801017 0.69500704
0.14810280 0.26890389 0.67442382
0.11661667 0.61400954 0.65920954
0.78463208 0.52256498 0.76915368
0.50997212 0.59721355 0.81004576
0.37821190 0.66298042 0.71823571
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95233709 0.86161675 14.26706869
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34102038 3.39404517 12.58004801
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14932008 5.81099425 14.46248037
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33859327 8.18436526 12.62722925
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92963324 1.18648653 14.44863672
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13533369 3.44160710 12.55906852
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.95461807 6.39424295 15.26727483
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16750047 8.34116618 12.76496246
9.39961838 3.77550558 15.24544328
5.29453681 2.10541517 15.24678381
5.62993698 5.00208940 16.71206431
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95500070 1.82605146 12.94183816
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47927981 4.29990405 13.96608134
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90341815 3.96314542 12.04030425
2.56976642 0.70313717 8.34893544
1.47370845 0.70374249 14.93070060
0.10127243 1.42851371 7.87644740
8.73458004 2.24714299 15.41793426
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67065036 6.69592262 13.18326649
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64969686 9.19724513 13.86030138
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79104334 8.43290194 12.17365062
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.02980409 5.26184637 15.89902378
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63320440 1.95078714 13.02472810
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95865809 4.17774234 13.72659680
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84792631 4.25072311 12.05246041
7.35881302 0.96867827 8.43177642
6.50975661 0.94409832 15.25241372
4.91743192 1.83061483 7.91856357
3.82951367 1.44611838 15.52061028
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.10977970 7.00162279 13.71850300
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63482948 9.53252448 13.90484349
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72505667 8.84136863 12.16307326
7.52851727 6.07981869 8.43059684
6.48472715 5.62379241 15.33969494
5.03363615 6.65883213 7.83177245
3.89536529 6.02931749 15.99203518
5.47226414 3.34455572 16.28674602
5.28254408 2.63893949 13.67751792
8.08725064 7.60153088 16.37432619
1.18208502 3.56559958 15.76543586
1.60774011 6.30116618 14.65057747
6.77706679 4.65832587 17.90392925
4.49094807 6.02900421 18.09197621
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
5.99081183 2.22867303 13.13145501
0.79567089 0.14864668 14.50105007
7.48517142 8.36072566 16.28240253
1.44316108 2.62028555 15.80018544
1.13635015 5.98310544 15.44375016
7.64570607 5.09204039 18.01948629
4.96933153 5.81943994 18.97749285
3.68541778 6.46029337 16.82659638
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4226729E+04 (-0.2384775E+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 = 45926.32922078
-Hartree energ DENC = -76055.26369211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.07599881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01510879
eigenvalues EBANDS = -1916.48776202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.72879065 eV
energy without entropy = 4226.71368187 energy(sigma->0) = 4226.72375439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4652679E+04 (-0.4556073E+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 = 45926.32922078
-Hartree energ DENC = -76055.26369211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.07599881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01993446
eigenvalues EBANDS = -6569.17171080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.95033246 eV
energy without entropy = -425.97026692 energy(sigma->0) = -425.95697728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5144297E+03 (-0.5120798E+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 = 45926.32922078
-Hartree energ DENC = -76055.26369211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.07599881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01167525
eigenvalues EBANDS = -7083.59319666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.38007752 eV
energy without entropy = -940.39175278 energy(sigma->0) = -940.38396927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1238091E+02 (-0.1233353E+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 = 45926.32922078
-Hartree energ DENC = -76055.26369211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.07599881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166028
eigenvalues EBANDS = -7095.97409427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.76099010 eV
energy without entropy = -952.77265039 energy(sigma->0) = -952.76487686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4088891E+00 (-0.4083651E+00)
number of electron 560.0000468 magnetization
augmentation part 51.8511201 magnetization
Broyden mixing:
rms(total) = 0.80748E+01 rms(broyden)= 0.80692E+01
rms(prec ) = 0.83883E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -76055.26369211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.07599881
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01165711
eigenvalues EBANDS = -7096.38298019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.16987919 eV
energy without entropy = -953.18153631 energy(sigma->0) = -953.17376490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077371E+03 (-0.4707720E+02)
number of electron 560.0000394 magnetization
augmentation part 42.1549377 magnetization
Broyden mixing:
rms(total) = 0.37345E+01 rms(broyden)= 0.37322E+01
rms(prec ) = 0.37672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
1.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77362.83072683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.74614629
PAW double counting = 45615.06260864 -45218.26916095
entropy T*S EENTRO = 0.01162970
eigenvalues EBANDS = -5741.19963020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.43274158 eV
energy without entropy = -845.44437128 energy(sigma->0) = -845.43661815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4267709E+00 (-0.1431102E+01)
number of electron 560.0000392 magnetization
augmentation part 41.5164894 magnetization
Broyden mixing:
rms(total) = 0.14567E+01 rms(broyden)= 0.14565E+01
rms(prec ) = 0.14849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
1.2701 1.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77568.16285406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.36958054
PAW double counting = 64744.81040458 -64347.56090781
entropy T*S EENTRO = 0.01325291
eigenvalues EBANDS = -5546.52183857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00597063 eV
energy without entropy = -845.01922354 energy(sigma->0) = -845.01038827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3336133E+00 (-0.9214435E-01)
number of electron 560.0000393 magnetization
augmentation part 41.7077105 magnetization
Broyden mixing:
rms(total) = 0.60097E+00 rms(broyden)= 0.60096E+00
rms(prec ) = 0.61846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5552
1.0818 1.0818 2.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77670.08303694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.35342647
PAW double counting = 74514.20789784 -74117.02553646
entropy T*S EENTRO = 0.01263961
eigenvalues EBANDS = -5448.18413961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.67235733 eV
energy without entropy = -844.68499694 energy(sigma->0) = -844.67657053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.5166414E-01 (-0.4185662E-01)
number of electron 560.0000392 magnetization
augmentation part 41.6442199 magnetization
Broyden mixing:
rms(total) = 0.87647E-01 rms(broyden)= 0.87603E-01
rms(prec ) = 0.99446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
2.5091 1.0343 1.0343 1.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77799.52813778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.15451930
PAW double counting = 82293.89203933 -81897.22614997
entropy T*S EENTRO = 0.01247676
eigenvalues EBANDS = -5323.97183261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62069319 eV
energy without entropy = -844.63316996 energy(sigma->0) = -844.62485212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1791727E-02 (-0.6905073E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6013962 magnetization
Broyden mixing:
rms(total) = 0.56926E-01 rms(broyden)= 0.56892E-01
rms(prec ) = 0.66852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
2.5575 1.6764 1.0213 1.0213 0.7132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77825.62546960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.71740811
PAW double counting = 81831.46731693 -81434.77464343
entropy T*S EENTRO = 0.01295021
eigenvalues EBANDS = -5298.46285546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61890147 eV
energy without entropy = -844.63185168 energy(sigma->0) = -844.62321821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.4456769E-02 (-0.7348777E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6126266 magnetization
Broyden mixing:
rms(total) = 0.31976E-01 rms(broyden)= 0.31972E-01
rms(prec ) = 0.42614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.4853 2.2592 1.0213 1.0213 1.0238 1.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77839.95118323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.87311780
PAW double counting = 81644.47916059 -81247.70310122
entropy T*S EENTRO = 0.01291024
eigenvalues EBANDS = -5284.37174065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61444470 eV
energy without entropy = -844.62735494 energy(sigma->0) = -844.61874811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.3918849E-02 (-0.7328714E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6131123 magnetization
Broyden mixing:
rms(total) = 0.12491E-01 rms(broyden)= 0.12477E-01
rms(prec ) = 0.23086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.9512 2.5086 1.1427 1.1427 0.9107 0.9313 0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77859.77431996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.01663047
PAW double counting = 81330.07564900 -80933.23346289
entropy T*S EENTRO = 0.01286403
eigenvalues EBANDS = -5264.75427826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61052585 eV
energy without entropy = -844.62338988 energy(sigma->0) = -844.61481386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1446688E-03 (-0.4105959E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6181411 magnetization
Broyden mixing:
rms(total) = 0.13761E-01 rms(broyden)= 0.13755E-01
rms(prec ) = 0.18807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
3.0205 2.5280 1.0946 1.0946 1.1489 1.1489 0.8843 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77876.07655264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.11051671
PAW double counting = 81235.58595459 -80838.69379383
entropy T*S EENTRO = 0.01296408
eigenvalues EBANDS = -5248.59615119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61067052 eV
energy without entropy = -844.62363460 energy(sigma->0) = -844.61499188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2597652E-02 (-0.2588906E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6165885 magnetization
Broyden mixing:
rms(total) = 0.95932E-02 rms(broyden)= 0.95853E-02
rms(prec ) = 0.13467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
3.2766 2.5156 1.6287 1.0661 0.8944 0.9902 0.9902 0.9889 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77884.04946538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13841371
PAW double counting = 81285.90989608 -80889.02068338
entropy T*S EENTRO = 0.01297917
eigenvalues EBANDS = -5240.65080015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61326817 eV
energy without entropy = -844.62624734 energy(sigma->0) = -844.61759456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3440463E-02 (-0.6795166E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6159642 magnetization
Broyden mixing:
rms(total) = 0.46180E-02 rms(broyden)= 0.46150E-02
rms(prec ) = 0.74377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
4.9047 2.7979 2.4904 1.0341 1.0341 1.0850 1.0850 0.8631 0.9155 0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77892.94417587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17013664
PAW double counting = 81335.84360006 -80938.95250425
entropy T*S EENTRO = 0.01299299
eigenvalues EBANDS = -5231.79314998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61670863 eV
energy without entropy = -844.62970163 energy(sigma->0) = -844.62103963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4162581E-02 (-0.9929405E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6140954 magnetization
Broyden mixing:
rms(total) = 0.41025E-02 rms(broyden)= 0.40994E-02
rms(prec ) = 0.47402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7641
5.7228 2.8058 2.4701 1.4496 1.0425 1.0425 1.0224 1.0224 1.0221 0.9278
0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77901.93086487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19038750
PAW double counting = 81396.92180493 -81000.03830866
entropy T*S EENTRO = 0.01299539
eigenvalues EBANDS = -5222.82327728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62087121 eV
energy without entropy = -844.63386661 energy(sigma->0) = -844.62520301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1489040E-02 (-0.3939113E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6136021 magnetization
Broyden mixing:
rms(total) = 0.25449E-02 rms(broyden)= 0.25415E-02
rms(prec ) = 0.29671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
5.9839 2.8104 2.4586 1.6536 1.0414 1.0414 1.0102 1.0102 0.9732 0.9732
0.8273 0.5742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77903.36552689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18747996
PAW double counting = 81370.20033342 -80973.31807179
entropy T*S EENTRO = 0.01300162
eigenvalues EBANDS = -5221.38596834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62236025 eV
energy without entropy = -844.63536187 energy(sigma->0) = -844.62669413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.4361593E-03 (-0.3124638E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6138535 magnetization
Broyden mixing:
rms(total) = 0.20225E-02 rms(broyden)= 0.20223E-02
rms(prec ) = 0.23583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7620
6.5725 2.8034 2.4900 2.0774 1.1099 1.1099 1.0459 1.0459 0.9201 0.9293
0.9293 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77903.72101443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18443812
PAW double counting = 81364.86699275 -80967.98464995
entropy T*S EENTRO = 0.01300583
eigenvalues EBANDS = -5221.02796050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62279641 eV
energy without entropy = -844.63580225 energy(sigma->0) = -844.62713169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.6010897E-03 (-0.4958236E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6144135 magnetization
Broyden mixing:
rms(total) = 0.87422E-03 rms(broyden)= 0.87311E-03
rms(prec ) = 0.10853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8021
7.2379 3.1760 2.5545 2.3661 0.9950 0.9950 1.1306 1.1306 1.0380 1.0380
0.9590 0.9590 0.8251 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77904.08943084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17977614
PAW double counting = 81360.17745001 -80963.29534842
entropy T*S EENTRO = 0.01300719
eigenvalues EBANDS = -5220.65524335
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62339750 eV
energy without entropy = -844.63640470 energy(sigma->0) = -844.62773323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.2395174E-03 (-0.2200723E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6143868 magnetization
Broyden mixing:
rms(total) = 0.68272E-03 rms(broyden)= 0.68218E-03
rms(prec ) = 0.78896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8420
7.7193 3.4475 2.6891 2.4219 1.4196 0.9686 0.9686 1.1479 1.1479 1.0290
1.0290 0.9544 0.9544 0.8662 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77904.29455622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17927887
PAW double counting = 81360.90554689 -80964.02428554
entropy T*S EENTRO = 0.01300719
eigenvalues EBANDS = -5220.44901998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62363702 eV
energy without entropy = -844.63664421 energy(sigma->0) = -844.62797275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9479254E-04 (-0.1012893E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6143506 magnetization
Broyden mixing:
rms(total) = 0.44638E-03 rms(broyden)= 0.44617E-03
rms(prec ) = 0.50712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8562
7.7535 3.8981 2.7755 2.3904 1.9371 1.0051 1.0051 1.1614 1.1614 1.0398
1.0398 0.9641 0.9641 0.8550 0.8744 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77904.31774573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17990017
PAW double counting = 81361.46337685 -80964.58148552
entropy T*S EENTRO = 0.01300662
eigenvalues EBANDS = -5220.42717597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62373181 eV
energy without entropy = -844.63673843 energy(sigma->0) = -844.62806735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3717188E-04 (-0.4776183E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6143886 magnetization
Broyden mixing:
rms(total) = 0.26230E-03 rms(broyden)= 0.26219E-03
rms(prec ) = 0.29701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8518
7.8975 4.1470 2.7781 2.4291 1.8044 1.2474 1.2474 0.9946 0.9946 1.1276
1.1276 1.0079 1.0079 0.8689 0.8689 0.9660 0.9660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77904.28359421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18011487
PAW double counting = 81362.49178027 -80965.60934948
entropy T*S EENTRO = 0.01300742
eigenvalues EBANDS = -5220.46211962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62376899 eV
energy without entropy = -844.63677640 energy(sigma->0) = -844.62810479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1126011E-04 (-0.1762583E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6143311 magnetization
Broyden mixing:
rms(total) = 0.15691E-03 rms(broyden)= 0.15682E-03
rms(prec ) = 0.18101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8401
7.9240 4.2745 2.7926 2.4695 1.8035 1.8035 0.9970 0.9970 1.1599 1.1599
1.1774 1.1305 0.9750 0.9750 0.9317 0.8506 0.8502 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77904.29684514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18091688
PAW double counting = 81362.51480469 -80965.63248394
entropy T*S EENTRO = 0.01300815
eigenvalues EBANDS = -5220.44957266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62378025 eV
energy without entropy = -844.63678839 energy(sigma->0) = -844.62811629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4817157E-05 (-0.7847180E-07)
number of electron 560.0000392 magnetization
augmentation part 41.6143311 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45926.32922078
-Hartree energ DENC = -77904.30277004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18124075
PAW double counting = 81362.20798302 -80965.32570474
entropy T*S EENTRO = 0.01300798
eigenvalues EBANDS = -5220.44393380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.62378506 eV
energy without entropy = -844.63679304 energy(sigma->0) = -844.62812105
--------------------------------------------------------------------------------------------------------
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 -90.2370 2 -90.2639 3 -90.0881 4 -89.9904 5 -90.0065
6 -90.2225 7 -90.4088 8 -90.1347 9 -90.2121 10 -90.3112
11 -89.9673 12 -90.3345 13 -90.2114 14 -90.2090 15 -90.3731
16 -90.2426 17 -90.9858 18 -90.0033 19 -90.2794 20 -90.1922
21 -90.2975 22 -90.1685 23 -90.1421 24 -90.5083 25 -89.9857
26 -90.4595 27 -90.1888 28 -91.0453 29 -90.6456 30 -90.3942
31 -90.9189 32 -75.4963 33 -76.2176 34 -76.1341 35 -75.9413
36 -76.5099 37 -76.0404 38 -76.1292 39 -75.8475 40 -76.0801
41 -76.1632 42 -76.0882 43 -75.6791 44 -76.1407 45 -76.2165
46 -76.1438 47 -76.5435 48 -75.5235 49 -75.9315 50 -76.0895
51 -76.0854 52 -76.4892 53 -76.1445 54 -76.1428 55 -76.1214
56 -76.0703 57 -76.2337 58 -76.0703 59 -76.2664 60 -76.0775
61 -76.0366 62 -76.3614 63 -75.5251 64 -76.3989 65 -76.1164
66 -76.7495 67 -76.5567 68 -76.3285 69 -76.0982 70 -76.4252
71 -76.0902 72 -76.2347 73 -76.0725 74 -76.3970 75 -76.2086
76 -76.5534 77 -76.2334 78 -76.1447 79 -75.5507 80 -76.0194
81 -76.0776 82 -76.3559 83 -76.5498 84 -76.1437 85 -76.1394
86 -76.7659 87 -76.0700 88 -76.4095 89 -76.0573 90 -76.3138
91 -76.1241 92 -75.7551 93 -76.1401 94 -76.8440 95 -75.8671
96 -76.2295 97 -76.1203 98 -76.1992 99 -75.9553 100 -75.3319
101 -75.0577 102 -38.9839 103 -40.7294 104 -39.0230 105 -40.6997
106 -38.9947 107 -40.7664 108 -39.0271 109 -40.7615 110 -40.2064
111 -40.2321 112 -40.3623 113 -40.0462 114 -40.0249 115 -39.6574
116 -38.6106 117 -40.4169
E-fermi : -1.5539 XC(G=0): -6.1463 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8001 2.00000
3 -21.6607 2.00000
4 -21.5791 2.00000
5 -21.5375 2.00000
6 -21.4852 2.00000
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203 -4.2375 2.00000
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206 -4.1944 2.00000
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250 -3.1937 2.00000
251 -3.1697 2.00000
252 -3.1479 2.00000
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254 -3.1097 2.00000
255 -3.0798 2.00000
256 -3.0581 2.00000
257 -3.0509 2.00000
258 -3.0362 2.00000
259 -3.0194 2.00000
260 -2.9970 2.00000
261 -2.9773 2.00000
262 -2.9660 2.00000
263 -2.9490 2.00000
264 -2.9250 2.00000
265 -2.8547 2.00000
266 -2.8249 2.00000
267 -2.7974 2.00000
268 -2.7856 2.00000
269 -2.7763 2.00000
270 -2.7279 2.00000
271 -2.6861 2.00000
272 -2.6532 2.00000
273 -2.6175 2.00000
274 -2.6050 2.00000
275 -2.5822 2.00000
276 -2.5326 2.00000
277 -2.4635 2.00000
278 -2.3897 2.00000
279 -2.0303 2.00386
280 -1.7218 1.99897
281 2.5126 -0.00000
282 3.0740 -0.00000
283 3.3709 -0.00000
284 3.7791 0.00000
285 4.3651 0.00000
286 4.3892 0.00000
287 4.4053 0.00000
288 4.4705 0.00000
289 4.6581 0.00000
290 4.7182 0.00000
291 4.8478 0.00000
292 4.9706 0.00000
293 5.0980 0.00000
294 5.2097 0.00000
295 5.2415 0.00000
296 5.3177 0.00000
297 5.3344 0.00000
298 5.3729 0.00000
299 5.4387 0.00000
300 5.5036 0.00000
301 5.5361 0.00000
302 5.6411 0.00000
303 5.7308 0.00000
304 5.7723 0.00000
305 5.8019 0.00000
306 5.8945 0.00000
307 5.9695 0.00000
308 5.9993 0.00000
309 6.0620 0.00000
310 6.1531 0.00000
311 6.1745 0.00000
312 6.2086 0.00000
313 6.2371 0.00000
314 6.2464 0.00000
315 6.3295 0.00000
316 6.3514 0.00000
317 6.3670 0.00000
318 6.4009 0.00000
319 6.4307 0.00000
320 6.4709 0.00000
321 6.5483 0.00000
322 6.5658 0.00000
323 6.5895 0.00000
324 6.6196 0.00000
325 6.6407 0.00000
326 6.6597 0.00000
327 6.7116 0.00000
328 6.7374 0.00000
329 6.7874 0.00000
330 6.8073 0.00000
331 6.8317 0.00000
332 6.8484 0.00000
333 6.8762 0.00000
334 6.9088 0.00000
335 6.9402 0.00000
336 6.9717 0.00000
337 6.9942 0.00000
338 7.0453 0.00000
339 7.0746 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2106 2.00000
2 -21.7650 2.00000
3 -21.6984 2.00000
4 -21.6233 2.00000
5 -21.5321 2.00000
6 -21.4864 2.00000
7 -21.4490 2.00000
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336 6.9886 0.00000
337 7.0121 0.00000
338 7.0357 0.00000
339 7.0949 0.00000
--------------------------------------------------------------------------------------------------------
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
19.202 26.795 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.795 37.396 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.004 -0.005 7.986 -0.000 0.000 14.903 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.011 0.075 -0.082 -0.006 -0.033
-7.077 3.881 -0.118 -0.006 -0.042 0.047 0.003 0.019
0.200 -0.118 5.979 0.059 -0.118 -1.968 -0.016 0.046
0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57439.59090 57459.25797-68972.70813 -44.04430 340.11913 -123.88125
Hartree 67498.10007 67204.56318-56798.35077 11.07649 350.81505 -58.45415
E(xc) -2608.98913 -2607.31564 -2608.40404 0.73120 -0.08998 -0.20453
Local ************************117880.88742 50.68310 -699.78201 147.31739
n-local -803.68286 -796.48865 -782.70515 -11.12836 -2.61564 -2.49487
augment 336.44973 331.37971 328.82467 0.35085 0.66767 2.55459
Kinetic 10542.34844 10461.28525 10419.92369 2.59655 9.12455 36.83081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.4596928 -33.5186361 -48.9351133 10.2655373 -1.7612286 1.6679890
in kB -17.6168892 -24.1415173 -35.2451061 7.3936674 -1.2685101 1.2013552
external PRESSURE = -25.6678375 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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0.892E+02 -.146E+03 -.687E+03 -.103E+03 0.169E+03 0.659E+03 0.135E+02 -.223E+02 0.278E+02 -.252E-03 0.239E-04 0.446E-03
-.832E+02 0.635E+02 -.907E+03 0.689E+02 -.896E+02 0.923E+03 0.143E+02 0.265E+02 -.164E+02 0.180E-03 -.365E-03 0.655E-03
0.109E+03 -.118E+03 -.828E+03 -.130E+03 0.130E+03 0.813E+03 0.234E+02 -.140E+02 0.163E+02 -.584E-04 -.393E-03 0.317E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.615E-05 0.330E-05 0.346E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.421E-04 -.879E-04 -.120E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.153E-04 0.655E-04 0.115E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.496E-04 0.105E-03 -.259E-05
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 0.228E-04 0.140E-04 0.850E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.661E-04 -.819E-04 -.140E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 0.162E-04 0.423E-04 0.173E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.680E-04 0.103E-03 0.181E-04
-.306E+02 0.388E+02 -.280E+02 0.360E+02 -.419E+02 0.235E+02 -.553E+01 0.315E+01 0.450E+01 -.131E-04 0.620E-05 0.527E-04
0.457E+02 0.542E+02 -.952E+02 -.516E+02 -.589E+02 0.918E+02 0.580E+01 0.466E+01 0.341E+01 -.651E-04 0.782E-07 -.363E-05
0.479E+02 -.750E+02 -.145E+03 -.528E+02 0.815E+02 0.145E+03 0.501E+01 -.654E+01 0.531E+00 -.664E-04 0.484E-04 0.448E-04
-.249E+02 0.747E+02 -.161E+03 0.273E+02 -.823E+02 0.162E+03 -.233E+01 0.774E+01 -.404E+00 -.220E-04 0.365E-04 0.140E-03
0.283E+02 -.361E+01 -.198E+03 -.325E+02 0.111E+01 0.204E+03 0.414E+01 0.255E+01 -.659E+01 -.175E-04 -.310E-04 0.959E-04
-.852E+02 -.338E+02 -.155E+03 0.919E+02 0.373E+02 0.156E+03 -.724E+01 -.339E+01 -.114E+01 -.417E-05 -.831E-04 0.497E-04
-.207E+02 0.188E+01 -.177E+03 0.228E+02 -.270E+01 0.181E+03 -.313E+01 0.139E+01 -.580E+01 0.731E-05 -.784E-04 -.368E-04
0.466E+02 -.671E+02 -.190E+03 -.489E+02 0.715E+02 0.199E+03 0.170E+01 -.375E+01 -.740E+01 0.189E-06 -.309E-04 0.945E-04
-----------------------------------------------------------------------------------------------
-.956E+02 -.814E+02 0.358E+02 0.334E-12 0.426E-12 0.350E-11 0.957E+02 0.814E+02 -.358E+02 0.547E-03 -.745E-03 0.310E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003529 0.078898 0.134279
3.60745 1.20693 7.19747 -0.071662 -0.055820 -0.009778
2.95234 0.86162 14.26707 0.051028 0.005685 -0.027753
0.94443 3.87244 3.50819 -0.010992 -0.033250 0.036271
0.87618 3.72096 10.83849 -0.079273 0.434451 -0.438583
3.39064 3.61268 5.35788 -0.005820 0.015312 -0.019826
3.34102 3.39405 12.58005 0.127916 0.171666 0.368742
1.22142 6.14950 8.95038 -0.100424 -0.198584 0.253786
3.66488 6.08197 7.18600 -0.019522 0.004762 0.100857
3.14932 5.81099 14.46248 0.075027 0.078802 0.270116
1.07195 8.73013 3.43572 0.005016 -0.003264 0.030950
0.82611 8.53496 10.86184 0.273577 -0.141204 -0.017001
3.47007 8.49364 5.35472 -0.006156 -0.038955 -0.024278
3.33859 8.18437 12.62723 0.015919 -0.040520 0.065230
6.05402 1.68671 9.06180 0.026506 -0.045128 -0.142938
8.43817 0.96283 7.22206 0.071992 -0.019691 -0.041317
7.92963 1.18649 14.44864 -0.116406 -0.009564 0.042829
5.77992 3.59475 3.48153 0.051528 -0.012707 0.047949
5.81259 4.13731 10.80144 -0.208908 0.823307 -0.162426
8.21829 3.38571 5.37797 0.023694 0.041435 -0.021356
8.13533 3.44161 12.55907 -0.023700 0.004913 0.033940
6.12592 6.61369 9.02469 -0.052766 -0.058697 0.169179
8.50051 5.89070 7.14882 0.055574 0.030182 0.082451
7.95462 6.39424 15.26727 -0.865665 -0.242094 0.072379
5.85112 8.47203 3.45956 0.038001 0.000623 0.060662
5.71534 9.01134 10.85393 0.418625 -0.649112 0.635795
8.31669 8.28469 5.30648 -0.000784 0.009897 -0.047396
8.16750 8.34117 12.76496 -0.071319 0.059765 0.020167
9.39962 3.77551 15.24544 0.005272 -0.049089 0.029014
5.29454 2.10542 15.24678 -0.081599 0.797066 0.413982
5.62994 5.00209 16.71206 0.217869 0.244863 0.886589
0.66226 0.16681 2.42295 -0.010206 -0.011743 -0.004549
0.75887 0.29854 10.27441 -0.111931 0.016719 -0.092743
2.90234 2.36454 6.28998 0.001381 0.023704 0.005224
2.95500 1.82605 12.94184 -0.034026 0.093688 0.005190
1.46938 2.63659 2.52250 0.009120 0.032413 -0.012922
1.48663 2.71351 9.72389 -0.022031 -0.156661 -0.102468
4.03951 4.78911 6.27773 0.020635 -0.088372 -0.036373
3.47928 4.29990 13.96608 0.041936 0.132474 0.186793
4.49760 3.02877 4.31449 0.038975 -0.020301 -0.019468
4.33448 3.67200 11.26242 -0.493348 -0.645284 1.313279
2.13493 4.26225 4.55615 -0.050569 0.022009 -0.009392
1.90342 3.96315 12.04030 -0.001985 0.030616 0.022339
2.56977 0.70314 8.34894 0.038185 -0.003833 -0.045708
1.47371 0.70374 14.93070 -0.068231 -0.004718 0.005678
0.10127 1.42851 7.87645 -0.043220 0.023591 -0.054858
8.73458 2.24714 15.41793 0.038278 0.044511 0.029929
0.45962 5.08884 2.57202 -0.006132 -0.003120 0.002146
0.65559 5.15467 10.10537 -0.238394 0.149610 -0.430342
2.96912 7.25033 6.28584 -0.016307 0.062515 -0.036889
3.67065 6.69592 13.18327 0.083016 0.199644 0.227276
1.58035 7.44972 2.50044 0.005869 -0.011359 -0.007680
1.36834 7.60243 9.65692 -0.024325 0.106173 0.012458
4.07443 9.68731 6.28742 0.020338 -0.044436 -0.008014
3.64970 9.19725 13.86030 -0.032127 -0.070527 -0.049700
4.60886 7.90561 4.34981 0.027228 0.003089 -0.003219
4.25067 8.49844 11.33230 0.290580 0.074198 -0.292824
2.24022 9.12930 4.50392 -0.035521 0.024606 -0.004035
1.79104 8.43290 12.17365 0.008201 -0.043286 0.003704
2.66471 5.64461 8.39878 0.064217 0.021984 -0.089799
0.24468 6.27738 7.66230 -0.019681 0.059765 -0.094169
9.02980 5.26185 15.89902 -0.157250 0.094983 0.000456
5.40179 9.64412 2.45033 0.006291 -0.013673 -0.012687
5.57307 0.80063 10.34514 0.076402 -0.043853 0.208594
7.93010 1.91788 6.01076 -0.027691 0.038724 0.009245
7.63320 1.95079 13.02473 0.022566 0.034350 -0.020651
6.30340 2.32626 2.53849 -0.014906 0.017075 -0.010217
6.38445 3.18246 9.61212 0.067026 -0.076857 0.143154
8.53081 4.35370 6.64493 -0.009072 -0.102456 -0.064736
8.95866 4.17774 13.72660 0.028892 0.028267 0.041519
9.46665 3.22759 4.35691 0.068325 -0.026585 -0.030675
9.18737 3.20005 11.41404 1.201181 -0.313760 -1.843924
6.94432 3.96806 4.55966 -0.059304 0.016151 -0.016308
6.84793 4.25072 12.05246 -0.016783 0.018091 -0.018653
7.35881 0.96868 8.43178 -0.073504 0.022304 0.045816
6.50976 0.94410 15.25241 -0.158265 0.218116 0.029598
4.91743 1.83061 7.91856 0.049800 0.009638 0.048138
3.82951 1.44612 15.52061 0.197908 0.010254 -0.006872
5.36508 4.78358 2.47861 -0.007286 0.006870 -0.034559
5.69316 5.66081 10.26478 -0.189951 0.069151 -0.358023
8.01512 6.79763 5.89224 -0.031046 0.051906 -0.026398
8.10978 7.00162 13.71850 0.041826 -0.152536 0.208220
6.34351 7.18914 2.52059 0.008379 0.009321 -0.011398
6.28342 8.11344 9.62901 -0.015757 0.095722 -0.101720
8.63301 9.22321 6.59846 0.009268 -0.041434 -0.011754
8.63483 9.53252 13.90484 0.019019 0.016869 -0.010615
9.56397 8.15141 4.28599 0.076061 -0.024430 -0.016934
9.09184 8.09275 11.38789 -0.672947 0.320794 1.643097
7.04670 8.88143 4.49138 -0.074905 0.044808 -0.033668
6.72506 8.84137 12.16307 -0.003189 0.012300 -0.003116
7.52852 6.07982 8.43060 -0.006944 -0.013119 -0.040221
6.48473 5.62379 15.33969 -0.555926 0.276105 1.157788
5.03364 6.65883 7.83177 -0.017554 0.017343 -0.078875
3.89537 6.02932 15.99204 0.915278 -2.045280 -4.310115
5.47226 3.34456 16.28675 -0.656741 1.019429 0.026931
5.28254 2.63894 13.67752 -0.041348 -0.102524 0.037450
8.08725 7.60153 16.37433 0.028739 -0.034610 -0.046880
1.18209 3.56560 15.76544 -0.036428 -0.044215 -0.041493
1.60774 6.30117 14.65058 -0.037419 0.015874 0.179354
6.77707 4.65833 17.90393 0.050128 0.383487 0.029921
4.49095 6.02900 18.09198 3.096964 -2.238881 0.949413
0.96997 1.11061 2.51920 0.002136 -0.016177 -0.007700
1.91101 2.92067 1.70578 0.006652 -0.015880 0.004839
0.89969 5.98315 2.57297 0.007954 0.004966 -0.002521
2.01151 7.69841 1.66639 -0.000992 -0.011661 0.020123
5.73694 0.83651 2.53741 0.004614 -0.012230 -0.023000
6.67964 2.59178 1.68331 0.002500 -0.011378 0.007727
5.73957 5.70577 2.54378 0.014195 0.014827 -0.003250
6.73312 7.44186 1.66745 0.007518 -0.017299 0.014966
5.99081 2.22867 13.13146 -0.055464 -0.002556 -0.002479
0.79567 0.14865 14.50105 -0.086022 -0.038513 -0.022555
7.48517 8.36073 16.28240 0.037997 -0.047618 0.006189
1.44316 2.62029 15.80019 -0.001840 0.059967 -0.004889
1.13635 5.98311 15.44375 -0.104533 0.041143 0.024904
7.64571 5.09204 18.01949 -0.531935 0.083542 -0.312311
4.96933 5.81944 18.97749 -1.021400 0.570849 -1.807376
3.68542 6.46029 16.82660 -0.600162 0.602690 1.277749
-----------------------------------------------------------------------------------
total drift: 0.046322 0.003271 0.030894
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.6237850626 eV
energy without entropy= -844.6367930387 energy(sigma->0) = -844.62812105
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.989 0.506 2.127
4 0.627 0.982 0.503 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.602 0.913 0.461 1.975
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.947 0.468 2.035
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.625 0.990 0.519 2.133
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.921 0.445 1.981
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 0.601 0.898 0.438 1.937
29 0.623 0.953 0.471 2.047
30 0.622 0.957 0.478 2.056
31 0.587 0.766 0.323 1.675
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.987 0.006 4.226
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.222
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 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.983 0.006 4.227
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 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.947 0.007 4.195
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.242 2.927 0.006 4.175
93 1.231 3.007 0.005 4.242
94 1.232 2.980 0.008 4.220
95 1.229 2.960 0.004 4.193
96 1.246 2.978 0.010 4.234
97 1.244 2.952 0.011 4.206
98 1.246 2.955 0.011 4.212
99 1.246 2.960 0.011 4.217
100 1.241 2.944 0.009 4.194
101 1.261 2.827 0.007 4.096
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 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 0.150 0.006 0.000 0.156
116 0.141 0.004 0.000 0.146
117 0.145 0.007 0.000 0.153
--------------------------------------------------
tot 108.07 238.80 15.88 362.75
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): 1085.602
User time (sec): 901.457
System time (sec): 184.145
Elapsed time (sec): 1085.798
Maximum memory used (kb): 945340.
Average memory used (kb): N/A
Minor page faults: 308537
Major page faults: 0
Voluntary context switches: 22377