./iterations/neb0_image06_iter19_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 01:44:07
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 0.349 0.537- 43 1.64 35 1.66 39 1.66 41 1.68
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.324 0.597 0.618- 39 1.62 99 1.63 51 1.64 94 1.67
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 1.62 51 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 0.814 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 0.815 0.656 0.652- 97 1.65 92 1.66 82 1.67 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 0.838 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 1.67
30 0.543 0.217 0.651- 95 1.63 78 1.63 96 1.66 76 1.69
31 0.574 0.517 0.715- 100 1.69 95 1.73 92 1.75 101 1.94 94 2.11
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.303 0.188 0.552- 3 1.64 7 1.66
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.442 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 1.68
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 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.687 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- 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 0.865 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 0.926 0.540 0.679- 29 1.67 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 0.783 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 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.69
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 0.833 0.718 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 0.663 0.578 0.655- 24 1.66 31 1.75
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.401 0.617 0.681- 117 0.97 10 1.67 31 2.11
95 0.559 0.346 0.695- 30 1.63 31 1.73
96 0.542 0.270 0.584- 110 0.98 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.165 0.646 0.626- 114 0.97 10 1.63
100 0.694 0.480 0.765- 115 0.97 31 1.69
101 0.467 0.614 0.772- 116 0.95 31 1.94
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 0.560- 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 0.97
115 0.783 0.524 0.769- 100 0.97
116 0.506 0.601 0.809- 101 0.95
117 0.382 0.658 0.718- 94 0.97
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
0.302892100 0.088354600 0.608935520
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343161710 0.348599430 0.537255380
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323568210 0.596761040 0.617816650
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342711770 0.839792260 0.539043760
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813685460 0.121823820 0.616790150
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834838570 0.353197360 0.536105910
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.814826560 0.655643560 0.651720480
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838157050 0.856125910 0.544877250
0.964565930 0.387374450 0.650768170
0.543033920 0.217465110 0.651024370
0.574255050 0.516986510 0.714895540
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303084140 0.187521940 0.552395320
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357321260 0.441922420 0.596471480
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195480000 0.406823390 0.513943450
0.263719420 0.072158670 0.356370560
0.151089580 0.072114550 0.637326170
0.010392970 0.146599630 0.336202620
0.896403640 0.230724350 0.658151020
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376914190 0.687309770 0.563087980
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374593150 0.943765810 0.591567090
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183897110 0.865266390 0.519626880
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.926195750 0.539861170 0.678774440
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783483930 0.200219440 0.555945150
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919590990 0.428767790 0.585898880
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702783870 0.436253090 0.514412610
0.755190000 0.099409530 0.359906590
0.667814700 0.097192020 0.651050290
0.504645980 0.187864810 0.338000330
0.393002590 0.148155270 0.662444590
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832661400 0.718332960 0.585598270
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886187780 0.978327460 0.593521380
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690176820 0.907329440 0.519144630
0.772605710 0.623934630 0.359856240
0.663253360 0.578206780 0.655144310
0.516571310 0.683355240 0.334295690
0.400576030 0.617455390 0.680944400
0.559199980 0.346369430 0.694978310
0.541915200 0.270499900 0.583621100
0.830042460 0.780064340 0.698925280
0.121356180 0.365889660 0.672932750
0.165160360 0.646498140 0.625594590
0.693682730 0.479887570 0.764959320
0.466753020 0.613564770 0.771872610
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
0.614814470 0.228542980 0.560383720
0.081518230 0.015099840 0.618974100
0.768137270 0.857887930 0.695021200
0.148217720 0.269003200 0.674479850
0.116665360 0.614033200 0.659380490
0.782542380 0.524201570 0.768913120
0.506011910 0.600552640 0.808605370
0.381527300 0.657530220 0.717955900
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
0.30289210 0.08835460 0.60893552
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34316171 0.34859943 0.53725538
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32356821 0.59676104 0.61781665
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34271177 0.83979226 0.53904376
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81368546 0.12182382 0.61679015
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83483857 0.35319736 0.53610591
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81482656 0.65564356 0.65172048
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83815705 0.85612591 0.54487725
0.96456593 0.38737445 0.65076817
0.54303392 0.21746511 0.65102437
0.57425505 0.51698651 0.71489554
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30308414 0.18752194 0.55239532
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35732126 0.44192242 0.59647148
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19548000 0.40682339 0.51394345
0.26371942 0.07215867 0.35637056
0.15108958 0.07211455 0.63732617
0.01039297 0.14659963 0.33620262
0.89640364 0.23072435 0.65815102
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37691419 0.68730977 0.56308798
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37459315 0.94376581 0.59156709
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18389711 0.86526639 0.51962688
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92619575 0.53986117 0.67877444
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78348393 0.20021944 0.55594515
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91959099 0.42876779 0.58589888
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70278387 0.43625309 0.51441261
0.75519000 0.09940953 0.35990659
0.66781470 0.09719202 0.65105029
0.50464598 0.18786481 0.33800033
0.39300259 0.14815527 0.66244459
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83266140 0.71833296 0.58559827
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88618778 0.97832746 0.59352138
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69017682 0.90732944 0.51914463
0.77260571 0.62393463 0.35985624
0.66325336 0.57820678 0.65514431
0.51657131 0.68335524 0.33429569
0.40057603 0.61745539 0.68094440
0.55919998 0.34636943 0.69497831
0.54191520 0.27049990 0.58362110
0.83004246 0.78006434 0.69892528
0.12135618 0.36588966 0.67293275
0.16516036 0.64649814 0.62559459
0.69368273 0.47988757 0.76495932
0.46675302 0.61356477 0.77187261
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
0.61481447 0.22854298 0.56038372
0.08151823 0.01509984 0.61897410
0.76813727 0.85788793 0.69502120
0.14821772 0.26900320 0.67447985
0.11666536 0.61403320 0.65938049
0.78254238 0.52420157 0.76891312
0.50601191 0.60055264 0.80860537
0.38152730 0.65753022 0.71795590
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95147755 0.86095550 14.26594650
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34387751 3.39686440 12.58664712
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.15295218 5.81503054 14.47401077
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33949315 8.18320451 12.62854472
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92881150 1.18709029 14.44996226
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13493417 3.44166810 12.55971771
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.93993075 6.38880065 15.26829885
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16727051 8.34236483 12.76520985
9.39903908 3.77470060 15.24598844
5.29149629 2.11904962 15.25199061
5.59572497 5.03768199 16.74834394
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95334885 1.82727379 12.94134079
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48185270 4.30623348 13.97394296
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90481967 3.96421730 12.04050268
2.56976642 0.70313717 8.34893544
1.47226522 0.70270725 14.93107357
0.10127243 1.42851371 7.87644740
8.73484392 2.24825190 15.41895149
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67277248 6.69736634 13.19184501
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65015552 9.19635606 13.85904448
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79195229 8.43143259 12.17365226
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.02514777 5.26058000 15.90211037
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63451813 1.95100229 13.02450507
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96078888 4.17805055 13.72625147
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84815092 4.25098971 12.05149402
7.35881302 0.96867827 8.43177642
6.50740014 0.94707014 15.25259786
4.91743192 1.83061483 7.91856357
3.82954300 1.44367236 15.51953987
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11371913 6.99966623 13.71920888
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63529731 9.53313584 13.90482896
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72530379 8.84130841 12.16235427
7.52851727 6.07981869 8.43059684
6.46295298 5.63423189 15.34851125
5.03363615 6.65883213 7.83177245
3.90334102 6.01668291 15.95294750
5.44902355 3.37513456 16.28172945
5.28059512 2.63583759 13.67288837
8.08819934 7.60119655 16.37419780
1.18253345 3.56534593 15.76525313
1.60937540 6.29968476 14.65622986
6.75946650 4.67617805 17.92122216
4.54819079 5.97877146 18.08318451
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
5.99094894 2.22699593 13.12849047
0.79433972 0.14713767 14.50112714
7.48497536 8.35953451 16.28273427
1.44428089 2.62125326 15.80149809
1.13682460 5.98333599 15.44775512
7.62534336 5.10798784 18.01385052
4.93074197 5.85197710 18.94374785
3.71772410 6.40718487 16.82004108
--------------------------------------------------------------------------------------------------------
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 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. 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) : 0.4228696E+04 (-0.2385119E+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 = 45937.35848226
-Hartree energ DENC = -76061.86002143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32230114
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01600248
eigenvalues EBANDS = -1919.20112254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.69555832 eV
energy without entropy = 4228.67955583 energy(sigma->0) = 4228.69022416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4653442E+04 (-0.4556341E+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 = 45937.35848226
-Hartree energ DENC = -76061.86002143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32230114
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02258477
eigenvalues EBANDS = -6572.64999904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.74673589 eV
energy without entropy = -424.76932066 energy(sigma->0) = -424.75426415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5162009E+03 (-0.5138586E+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 = 45937.35848226
-Hartree energ DENC = -76061.86002143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32230114
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01797680
eigenvalues EBANDS = -7088.84631653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.94766135 eV
energy without entropy = -940.96563815 energy(sigma->0) = -940.95365362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1243134E+02 (-0.1238402E+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 = 45937.35848226
-Hartree energ DENC = -76061.86002143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32230114
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01806401
eigenvalues EBANDS = -7101.27774361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.37900122 eV
energy without entropy = -953.39706523 energy(sigma->0) = -953.38502256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4102397E+00 (-0.4096879E+00)
number of electron 560.0000390 magnetization
augmentation part 51.8737617 magnetization
Broyden mixing:
rms(total) = 0.80759E+01 rms(broyden)= 0.80703E+01
rms(prec ) = 0.83894E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -76061.86002143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.32230114
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01793278
eigenvalues EBANDS = -7101.68785202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.78924087 eV
energy without entropy = -953.80717365 energy(sigma->0) = -953.79521846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1078619E+03 (-0.4706918E+02)
number of electron 560.0000332 magnetization
augmentation part 42.1950036 magnetization
Broyden mixing:
rms(total) = 0.37321E+01 rms(broyden)= 0.37298E+01
rms(prec ) = 0.37649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77372.69853624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.02644166
PAW double counting = 45620.31006927 -45223.54675353
entropy T*S EENTRO = 0.01200137
eigenvalues EBANDS = -5743.10618578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92730999 eV
energy without entropy = -845.93931136 energy(sigma->0) = -845.93131045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4231839E+00 (-0.1441828E+01)
number of electron 560.0000330 magnetization
augmentation part 41.5377574 magnetization
Broyden mixing:
rms(total) = 0.14555E+01 rms(broyden)= 0.14553E+01
rms(prec ) = 0.14839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
1.2706 1.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77582.06195236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.78288367
PAW double counting = 64781.28619647 -64384.10309353
entropy T*S EENTRO = 0.01160147
eigenvalues EBANDS = -5544.49541507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.50412610 eV
energy without entropy = -845.51572757 energy(sigma->0) = -845.50799325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3435463E+00 (-0.9467166E-01)
number of electron 560.0000331 magnetization
augmentation part 41.7410532 magnetization
Broyden mixing:
rms(total) = 0.60198E+00 rms(broyden)= 0.60196E+00
rms(prec ) = 0.61976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5539
1.0810 1.0810 2.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77685.46917209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.70118401
PAW double counting = 74491.40867926 -74094.28574558
entropy T*S EENTRO = 0.01160234
eigenvalues EBANDS = -5444.60278096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.16057977 eV
energy without entropy = -845.17218211 energy(sigma->0) = -845.16444722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6224433E-01 (-0.4247989E-01)
number of electron 560.0000331 magnetization
augmentation part 41.6701817 magnetization
Broyden mixing:
rms(total) = 0.86720E-01 rms(broyden)= 0.86674E-01
rms(prec ) = 0.99234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
2.5142 1.3470 1.0297 1.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77818.45715929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.56797600
PAW double counting = 82291.16716841 -81894.58371984
entropy T*S EENTRO = 0.01160144
eigenvalues EBANDS = -5316.87985543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09833544 eV
energy without entropy = -845.10993688 energy(sigma->0) = -845.10220259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3475144E-02 (-0.6804969E-02)
number of electron 560.0000331 magnetization
augmentation part 41.6297546 magnetization
Broyden mixing:
rms(total) = 0.58050E-01 rms(broyden)= 0.58020E-01
rms(prec ) = 0.68561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
2.5587 1.6386 1.0137 1.0137 0.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77844.62603105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10953508
PAW double counting = 81877.02971394 -81480.41418829
entropy T*S EENTRO = 0.01160006
eigenvalues EBANDS = -5291.28114329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09486030 eV
energy without entropy = -845.10646036 energy(sigma->0) = -845.09872699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5591716E-02 (-0.7600366E-03)
number of electron 560.0000331 magnetization
augmentation part 41.6414031 magnetization
Broyden mixing:
rms(total) = 0.31546E-01 rms(broyden)= 0.31541E-01
rms(prec ) = 0.42973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.4969 2.2386 1.0256 1.0256 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77860.32775931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27047366
PAW double counting = 81664.09424283 -81267.38939312
entropy T*S EENTRO = 0.01160080
eigenvalues EBANDS = -5275.82408670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08926858 eV
energy without entropy = -845.10086938 energy(sigma->0) = -845.09313552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5021404E-02 (-0.6722296E-03)
number of electron 560.0000331 magnetization
augmentation part 41.6409658 magnetization
Broyden mixing:
rms(total) = 0.12289E-01 rms(broyden)= 0.12277E-01
rms(prec ) = 0.23698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.9641 2.5100 1.1502 1.1502 0.9269 0.9286 0.9286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77881.30593773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42452661
PAW double counting = 81348.95905859 -80952.18864262
entropy T*S EENTRO = 0.01160338
eigenvalues EBANDS = -5255.06050867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08424718 eV
energy without entropy = -845.09585056 energy(sigma->0) = -845.08811497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.3243413E-03 (-0.4702443E-03)
number of electron 560.0000331 magnetization
augmentation part 41.6460723 magnetization
Broyden mixing:
rms(total) = 0.13960E-01 rms(broyden)= 0.13953E-01
rms(prec ) = 0.19124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
3.1101 2.5362 1.1458 1.1458 1.1639 1.1639 0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77899.53931284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.52415344
PAW double counting = 81246.67789891 -80849.85487087
entropy T*S EENTRO = 0.01160689
eigenvalues EBANDS = -5236.97905163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08392284 eV
energy without entropy = -845.09552973 energy(sigma->0) = -845.08779180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3311947E-02 (-0.3335195E-03)
number of electron 560.0000331 magnetization
augmentation part 41.6441662 magnetization
Broyden mixing:
rms(total) = 0.95301E-02 rms(broyden)= 0.95195E-02
rms(prec ) = 0.12957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
3.3403 2.5059 1.8672 1.0999 1.0999 1.0553 0.9195 0.9971 0.9971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77910.18753972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56011467
PAW double counting = 81302.45449222 -80905.63544541
entropy T*S EENTRO = 0.01160832
eigenvalues EBANDS = -5226.36611813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.08723479 eV
energy without entropy = -845.09884311 energy(sigma->0) = -845.09110423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3962050E-02 (-0.9133620E-04)
number of electron 560.0000331 magnetization
augmentation part 41.6430326 magnetization
Broyden mixing:
rms(total) = 0.36056E-02 rms(broyden)= 0.36005E-02
rms(prec ) = 0.61360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
5.0351 2.7888 2.4621 1.0770 1.0770 1.1020 1.1020 0.9058 0.9488 0.9488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77919.37586794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.58963184
PAW double counting = 81370.04616726 -80973.23152395
entropy T*S EENTRO = 0.01161161
eigenvalues EBANDS = -5217.20686890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09119684 eV
energy without entropy = -845.10280844 energy(sigma->0) = -845.09506737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3294192E-02 (-0.6220522E-04)
number of electron 560.0000331 magnetization
augmentation part 41.6415393 magnetization
Broyden mixing:
rms(total) = 0.34682E-02 rms(broyden)= 0.34658E-02
rms(prec ) = 0.41561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7712
5.7461 2.7980 2.4961 1.0810 1.0810 1.3093 1.0276 1.0276 1.0164 0.9504
0.9504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77926.57997511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60398726
PAW double counting = 81401.89975588 -81005.09023907
entropy T*S EENTRO = 0.01161427
eigenvalues EBANDS = -5210.01528750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09449103 eV
energy without entropy = -845.10610529 energy(sigma->0) = -845.09836245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1277160E-02 (-0.2427113E-04)
number of electron 560.0000331 magnetization
augmentation part 41.6415044 magnetization
Broyden mixing:
rms(total) = 0.24512E-02 rms(broyden)= 0.24493E-02
rms(prec ) = 0.28931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
5.8934 2.7776 2.4846 1.5514 1.0922 1.0922 1.0141 1.0141 0.9965 0.9965
0.8904 0.5200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77927.80104021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60144860
PAW double counting = 81391.60705499 -80994.79766046
entropy T*S EENTRO = 0.01161456
eigenvalues EBANDS = -5208.79283892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09576819 eV
energy without entropy = -845.10738274 energy(sigma->0) = -845.09963971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.6493730E-03 (-0.2255629E-05)
number of electron 560.0000331 magnetization
augmentation part 41.6417634 magnetization
Broyden mixing:
rms(total) = 0.15051E-02 rms(broyden)= 0.15049E-02
rms(prec ) = 0.18803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8656
7.0900 3.0838 2.5813 2.3692 1.0029 1.0029 1.0477 1.0477 1.0823 1.0823
0.9709 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77928.12295716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59708221
PAW double counting = 81380.26312739 -80983.45306088
entropy T*S EENTRO = 0.01161445
eigenvalues EBANDS = -5208.46787682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09641756 eV
energy without entropy = -845.10803201 energy(sigma->0) = -845.10028904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.7280995E-03 (-0.5216632E-05)
number of electron 560.0000331 magnetization
augmentation part 41.6421384 magnetization
Broyden mixing:
rms(total) = 0.62338E-03 rms(broyden)= 0.62229E-03
rms(prec ) = 0.78392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8550
7.5169 3.4203 2.6275 2.4453 1.0246 1.0246 1.0893 1.0893 1.0878 1.0878
0.9066 0.9066 0.8720 0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77928.65944704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59227073
PAW double counting = 81376.04129336 -80979.23140272
entropy T*S EENTRO = 0.01161458
eigenvalues EBANDS = -5207.92712783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09714566 eV
energy without entropy = -845.10876024 energy(sigma->0) = -845.10101719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.1232504E-03 (-0.2270296E-05)
number of electron 560.0000331 magnetization
augmentation part 41.6420745 magnetization
Broyden mixing:
rms(total) = 0.60879E-03 rms(broyden)= 0.60816E-03
rms(prec ) = 0.69002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8505
7.8078 3.6773 2.7319 2.4498 1.3896 0.9731 0.9731 1.1406 1.1406 0.9497
0.9497 1.0232 1.0232 0.8207 0.7075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77928.72562162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59321254
PAW double counting = 81376.19746545 -80979.38791082
entropy T*S EENTRO = 0.01161463
eigenvalues EBANDS = -5207.86168234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09726891 eV
energy without entropy = -845.10888354 energy(sigma->0) = -845.10114045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6200552E-04 (-0.4746223E-06)
number of electron 560.0000331 magnetization
augmentation part 41.6420550 magnetization
Broyden mixing:
rms(total) = 0.50206E-03 rms(broyden)= 0.50200E-03
rms(prec ) = 0.54973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
7.8706 3.9235 2.7736 2.4404 2.0015 0.9966 0.9966 1.1639 1.1639 1.0478
1.0478 0.9297 0.9297 0.8681 0.8513 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77928.71625297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59403583
PAW double counting = 81376.52909784 -80979.71908701
entropy T*S EENTRO = 0.01161462
eigenvalues EBANDS = -5207.87239248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09733092 eV
energy without entropy = -845.10894554 energy(sigma->0) = -845.10120246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3191711E-04 (-0.3182186E-06)
number of electron 560.0000331 magnetization
augmentation part 41.6420221 magnetization
Broyden mixing:
rms(total) = 0.24284E-03 rms(broyden)= 0.24272E-03
rms(prec ) = 0.27249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8822
7.9653 4.3681 2.8386 2.4934 2.0724 1.0133 1.0133 1.1687 1.1687 1.1308
1.1308 1.1232 0.9673 0.9673 0.9555 0.8107 0.8107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77928.69115154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59462923
PAW double counting = 81377.75127105 -80980.94090769
entropy T*S EENTRO = 0.01161461
eigenvalues EBANDS = -5207.89847176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09736283 eV
energy without entropy = -845.10897745 energy(sigma->0) = -845.10123437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1038227E-04 (-0.1346035E-06)
number of electron 560.0000331 magnetization
augmentation part 41.6419931 magnetization
Broyden mixing:
rms(total) = 0.13540E-03 rms(broyden)= 0.13530E-03
rms(prec ) = 0.15394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8757
7.9704 4.7154 2.8810 2.4922 2.2558 1.5376 1.0146 1.0146 1.2093 1.2093
1.0900 1.0900 1.0067 1.0067 0.8835 0.8835 0.7512 0.7512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77928.69210205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59505074
PAW double counting = 81377.80997799 -80980.99958049
entropy T*S EENTRO = 0.01161464
eigenvalues EBANDS = -5207.89798729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09737322 eV
energy without entropy = -845.10898785 energy(sigma->0) = -845.10124476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3477784E-05 (-0.6300391E-07)
number of electron 560.0000331 magnetization
augmentation part 41.6419931 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.35848226
-Hartree energ DENC = -77928.69359410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59526046
PAW double counting = 81377.94918106 -80981.13884088
entropy T*S EENTRO = 0.01161468
eigenvalues EBANDS = -5207.89665117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09737669 eV
energy without entropy = -845.10899137 energy(sigma->0) = -845.10124825
--------------------------------------------------------------------------------------------------------
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 -90.1941 2 -90.2339 3 -90.0404 4 -89.9861 5 -89.9475
6 -90.2054 7 -90.3516 8 -90.0920 9 -90.1822 10 -90.2423
11 -89.9641 12 -90.2855 13 -90.1948 14 -90.1506 15 -90.3310
16 -90.2129 17 -90.9443 18 -89.9993 19 -90.2197 20 -90.1750
21 -90.2457 22 -90.1266 23 -90.1127 24 -90.4464 25 -89.9825
26 -90.4106 27 -90.1725 28 -90.9956 29 -90.5989 30 -90.3738
31 -90.9187 32 -75.4983 33 -76.1712 34 -76.1104 35 -75.8774
36 -76.5126 37 -75.9877 38 -76.1057 39 -75.7525 40 -76.0699
41 -76.0869 42 -76.0772 43 -75.5936 44 -76.1035 45 -76.1714
46 -76.1085 47 -76.5074 48 -75.5248 49 -75.8796 50 -76.0662
51 -76.0113 52 -76.4937 53 -76.0979 54 -76.1196 55 -76.0731
56 -76.0606 57 -76.1802 58 -76.0600 59 -76.2100 60 -76.0396
61 -76.0020 62 -76.3000 63 -75.5276 64 -76.3517 65 -76.0938
66 -76.7002 67 -76.5590 68 -76.2795 69 -76.0735 70 -76.3728
71 -76.0796 72 -76.1735 73 -76.0615 74 -76.3441 75 -76.1720
76 -76.4969 77 -76.1977 78 -76.0878 79 -75.5531 80 -75.9689
81 -76.0558 82 -76.2772 83 -76.5539 84 -76.0987 85 -76.1153
86 -76.7203 87 -76.0604 88 -76.3561 89 -76.0471 90 -76.2681
91 -76.0873 92 -75.6475 93 -76.1053 94 -77.1199 95 -75.7378
96 -76.1713 97 -76.0608 98 -76.1712 99 -75.9259 100 -75.2380
101 -75.5806 102 -38.9864 103 -40.7357 104 -39.0255 105 -40.7085
106 -38.9974 107 -40.7717 108 -39.0303 109 -40.7692 110 -40.1463
111 -40.1813 112 -40.3152 113 -40.0298 114 -40.0140 115 -39.6465
116 -39.9750 117 -40.6004
E-fermi : -1.6653 XC(G=0): -6.1413 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.7584 2.00000
4 -21.5888 2.00000
5 -21.5281 2.00000
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258 -3.0163 2.00000
259 -2.9784 2.00000
260 -2.9707 2.00000
261 -2.9563 2.00000
262 -2.9418 2.00000
263 -2.9065 2.00000
264 -2.8957 2.00000
265 -2.8226 2.00000
266 -2.7925 2.00000
267 -2.7599 2.00000
268 -2.7505 2.00000
269 -2.7240 2.00000
270 -2.7008 2.00000
271 -2.6456 2.00000
272 -2.6240 2.00000
273 -2.5962 2.00000
274 -2.5722 2.00000
275 -2.5308 2.00000
276 -2.5224 2.00000
277 -2.4584 2.00000
278 -2.4397 2.00000
279 -2.3183 2.00004
280 -1.8359 2.00475
281 2.5817 -0.00000
282 3.0754 -0.00000
283 3.4803 -0.00000
284 3.8391 0.00000
285 4.3560 0.00000
286 4.3837 0.00000
287 4.4406 0.00000
288 4.4991 0.00000
289 4.6702 0.00000
290 4.7382 0.00000
291 4.8668 0.00000
292 4.9961 0.00000
293 5.0849 0.00000
294 5.2272 0.00000
295 5.2569 0.00000
296 5.3463 0.00000
297 5.3489 0.00000
298 5.3993 0.00000
299 5.4811 0.00000
300 5.5325 0.00000
301 5.5572 0.00000
302 5.6739 0.00000
303 5.7544 0.00000
304 5.7776 0.00000
305 5.8264 0.00000
306 5.9170 0.00000
307 5.9963 0.00000
308 6.0043 0.00000
309 6.0967 0.00000
310 6.1802 0.00000
311 6.1959 0.00000
312 6.2293 0.00000
313 6.2472 0.00000
314 6.2754 0.00000
315 6.3574 0.00000
316 6.3737 0.00000
317 6.3926 0.00000
318 6.4313 0.00000
319 6.4615 0.00000
320 6.5040 0.00000
321 6.5661 0.00000
322 6.5937 0.00000
323 6.6048 0.00000
324 6.6262 0.00000
325 6.6637 0.00000
326 6.7091 0.00000
327 6.7315 0.00000
328 6.7549 0.00000
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330 6.8273 0.00000
331 6.8521 0.00000
332 6.8764 0.00000
333 6.8972 0.00000
334 6.9360 0.00000
335 6.9698 0.00000
336 6.9972 0.00000
337 7.0299 0.00000
338 7.0869 0.00000
339 7.1090 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8089 2.00000
3 -21.6821 2.00000
4 -21.6350 2.00000
5 -21.5673 2.00000
6 -21.5098 2.00000
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339 7.1486 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
19.196 26.788 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.788 37.386 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.984 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.900 -0.001 0.000
-0.002 -0.003 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.900
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.009 0.074 -0.081 -0.005 -0.033
-7.077 3.881 -0.117 -0.004 -0.042 0.047 0.003 0.019
0.199 -0.117 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.009 -0.004 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
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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 57441.75965 57424.54776-68929.13747 -50.52588 343.87353 -113.39524
Hartree 67514.39224 67202.86632-56788.53862 8.12454 347.77676 -50.67409
E(xc) -2609.40120 -2607.72887 -2608.78240 0.74179 -0.08726 -0.22974
Local ************************117832.72287 61.14128 -699.98144 129.84447
n-local -804.75202 -798.15500 -783.87961 -11.12133 -2.13797 -2.68026
augment 336.74120 331.77397 328.79921 0.22409 0.61249 2.57696
Kinetic 10545.72452 10465.80360 10417.36088 0.91917 7.70623 37.62105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.0872219 -33.5240806 -47.8579499 9.5036641 -2.2376581 3.0631625
in kB -16.6283785 -24.1454387 -34.4692881 6.8449346 -1.6116546 2.2062172
external PRESSURE = -25.0810351 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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0.919E+02 -.147E+03 -.688E+03 -.106E+03 0.169E+03 0.660E+03 0.136E+02 -.221E+02 0.282E+02 -.215E-03 0.108E-03 0.576E-03
-.896E+02 0.684E+02 -.904E+03 0.750E+02 -.946E+02 0.921E+03 0.145E+02 0.265E+02 -.168E+02 0.183E-03 -.407E-03 0.394E-03
0.119E+03 -.121E+03 -.826E+03 -.143E+03 0.134E+03 0.806E+03 0.239E+02 -.137E+02 0.174E+02 -.506E-04 -.200E-03 0.278E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.235E-04 -.774E-04 -.216E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.285E-04 -.605E-04 -.516E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.311E-04 -.377E-04 0.510E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.375E-04 0.927E-04 -.319E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.129E-04 -.687E-04 0.180E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.502E-04 -.560E-04 -.505E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.240E-04 -.632E-04 0.861E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.542E-04 0.858E-04 -.211E-04
-.308E+02 0.388E+02 -.282E+02 0.363E+02 -.419E+02 0.237E+02 -.554E+01 0.314E+01 0.449E+01 0.134E-04 -.298E-04 0.770E-04
0.457E+02 0.542E+02 -.953E+02 -.515E+02 -.589E+02 0.918E+02 0.579E+01 0.466E+01 0.341E+01 -.567E-04 -.446E-05 0.531E-04
0.478E+02 -.752E+02 -.145E+03 -.527E+02 0.817E+02 0.145E+03 0.502E+01 -.653E+01 0.532E+00 0.224E-04 -.594E-05 0.649E-04
-.248E+02 0.749E+02 -.161E+03 0.272E+02 -.826E+02 0.162E+03 -.234E+01 0.776E+01 -.415E+00 -.463E-04 0.359E-05 0.152E-03
0.289E+02 -.372E+01 -.198E+03 -.332E+02 0.119E+01 0.205E+03 0.418E+01 0.255E+01 -.661E+01 -.338E-04 -.995E-05 0.114E-03
-.867E+02 -.341E+02 -.154E+03 0.938E+02 0.377E+02 0.154E+03 -.741E+01 -.348E+01 -.971E+00 0.415E-04 -.560E-04 0.316E-04
-.188E+02 -.307E+01 -.190E+03 0.230E+02 0.171E+01 0.199E+03 -.355E+01 0.117E+01 -.818E+01 0.185E-04 -.545E-04 -.169E-04
0.458E+02 -.637E+02 -.192E+03 -.480E+02 0.676E+02 0.201E+03 0.143E+01 -.329E+01 -.742E+01 -.304E-04 0.268E-04 0.127E-03
-----------------------------------------------------------------------------------------------
-.969E+02 -.803E+02 0.371E+02 0.853E-12 0.398E-12 0.313E-11 0.969E+02 0.803E+02 -.371E+02 0.413E-03 -.177E-02 0.283E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.000877 0.089549 0.157793
3.60745 1.20693 7.19747 -0.070907 -0.054208 0.014196
2.95148 0.86096 14.26595 0.072202 0.020120 -0.043748
0.94443 3.87244 3.50819 -0.011570 -0.034092 0.059426
0.87618 3.72096 10.83849 -0.027931 0.438629 -0.370865
3.39064 3.61268 5.35788 -0.005019 0.014756 0.003923
3.34388 3.39686 12.58665 0.100497 0.224979 0.347431
1.22142 6.14950 8.95038 -0.102271 -0.201766 0.278866
3.66488 6.08197 7.18600 -0.018915 0.004659 0.124702
3.15295 5.81503 14.47401 -0.245787 -0.146254 -0.687244
1.07195 8.73013 3.43572 0.003917 -0.002187 0.054914
0.82611 8.53496 10.86184 0.285386 -0.149187 0.008142
3.47007 8.49364 5.35472 -0.005652 -0.039344 -0.000238
3.33949 8.18320 12.62854 0.011971 -0.088624 0.023012
6.05402 1.68671 9.06180 0.024623 -0.037285 -0.121713
8.43817 0.96283 7.22206 0.074160 -0.016604 -0.018461
7.92881 1.18709 14.44996 -0.135824 -0.001025 0.022462
5.77992 3.59475 3.48153 0.051660 -0.014078 0.071533
5.81259 4.13731 10.80144 -0.239898 0.815678 -0.154859
8.21829 3.38571 5.37797 0.024097 0.039352 0.002207
8.13493 3.44167 12.55972 0.017274 0.030895 0.009128
6.12592 6.61369 9.02469 -0.054798 -0.060150 0.191639
8.50051 5.89070 7.14882 0.058518 0.032534 0.105602
7.93993 6.38880 15.26830 -0.776484 -0.170740 0.103236
5.85112 8.47203 3.45956 0.038075 0.001233 0.084944
5.71534 9.01134 10.85393 0.407052 -0.649297 0.636751
8.31669 8.28469 5.30648 -0.000569 0.007503 -0.023526
8.16727 8.34236 12.76521 -0.054178 -0.033506 0.059408
9.39904 3.77470 15.24599 -0.003564 0.031563 0.028755
5.29150 2.11905 15.25199 -0.083762 0.882462 0.407763
5.59572 5.03768 16.74834 0.797966 -0.345055 0.413016
0.66226 0.16681 2.42295 -0.010240 -0.009847 -0.013442
0.75887 0.29854 10.27441 -0.110843 0.016340 -0.097191
2.90234 2.36454 6.28998 0.001010 0.029315 -0.006774
2.95335 1.82727 12.94134 -0.037970 0.085854 0.049111
1.46938 2.63659 2.52250 0.010290 0.029479 -0.021404
1.48663 2.71351 9.72389 -0.024674 -0.165981 -0.117281
4.03951 4.78911 6.27773 0.020061 -0.094192 -0.048353
3.48185 4.30623 13.97394 0.011624 -0.053957 0.014608
4.49760 3.02877 4.31449 0.044514 -0.019918 -0.031460
4.33448 3.67200 11.26242 -0.500175 -0.638392 1.350454
2.13493 4.26225 4.55615 -0.056517 0.022683 -0.021530
1.90482 3.96422 12.04050 0.019973 0.017392 0.029315
2.56977 0.70314 8.34894 0.043340 -0.005123 -0.057654
1.47227 0.70271 14.93107 -0.045252 -0.015319 -0.007145
0.10127 1.42851 7.87645 -0.050008 0.021442 -0.066965
8.73484 2.24825 15.41895 0.018008 -0.000590 0.029941
0.45962 5.08884 2.57202 -0.006040 0.000135 -0.006944
0.65559 5.15467 10.10537 -0.239816 0.158672 -0.445581
2.96912 7.25033 6.28584 -0.016625 0.068579 -0.049059
3.67277 6.69737 13.19185 0.069303 0.249812 0.200693
1.58035 7.44972 2.50044 0.007532 -0.014788 -0.017011
1.36834 7.60243 9.65692 -0.024301 0.103368 0.001729
4.07443 9.68731 6.28742 0.020040 -0.050677 -0.020057
3.65016 9.19636 13.85904 -0.042997 0.000045 0.007865
4.60886 7.90561 4.34981 0.032954 0.003305 -0.015650
4.25067 8.49844 11.33230 0.284888 0.059033 -0.278845
2.24022 9.12930 4.50392 -0.041477 0.024877 -0.016617
1.79195 8.43143 12.17365 -0.002058 -0.043569 -0.008281
2.66471 5.64461 8.39878 0.069877 0.023215 -0.102252
0.24468 6.27738 7.66230 -0.025600 0.059810 -0.106571
9.02515 5.26058 15.90211 -0.232775 0.065738 -0.047014
5.40179 9.64412 2.45033 0.005545 -0.011780 -0.022271
5.57307 0.80063 10.34514 0.078589 -0.043546 0.201266
7.93010 1.91788 6.01076 -0.028538 0.043986 -0.002363
7.63452 1.95100 13.02451 0.012738 0.013783 0.010866
6.30340 2.32626 2.53849 -0.014442 0.014345 -0.018188
6.38445 3.18246 9.61212 0.070261 -0.084365 0.129768
8.53081 4.35370 6.64493 -0.010139 -0.107963 -0.076440
8.96079 4.17805 13.72625 0.011618 0.018068 0.050976
9.46665 3.22759 4.35691 0.074333 -0.025041 -0.042487
9.18737 3.20005 11.41404 1.186731 -0.309944 -1.832008
6.94432 3.96806 4.55966 -0.065397 0.016919 -0.028567
6.84815 4.25099 12.05149 0.005173 0.016248 0.006156
7.35881 0.96868 8.43178 -0.068188 0.019929 0.034662
6.50740 0.94707 15.25260 -0.216344 0.344302 0.075673
4.91743 1.83061 7.91856 0.044307 0.007552 0.036188
3.82954 1.44367 15.51954 0.246272 0.063114 0.023504
5.36508 4.78358 2.47861 -0.008155 0.010473 -0.044280
5.69316 5.66081 10.26478 -0.186475 0.080895 -0.371888
8.01512 6.79763 5.89224 -0.031989 0.057464 -0.038332
8.11372 6.99967 13.71921 -0.016720 -0.133981 0.222770
6.34351 7.18914 2.52059 0.008810 0.006154 -0.020528
6.28342 8.11344 9.62901 -0.014380 0.092851 -0.110760
8.63301 9.22321 6.59846 0.008492 -0.047265 -0.023905
8.63530 9.53314 13.90483 -0.000893 0.036934 0.007140
9.56397 8.15141 4.28599 0.082435 -0.023073 -0.029139
9.09184 8.09275 11.38789 -0.672926 0.329390 1.645490
7.04670 8.88143 4.49138 -0.080993 0.045233 -0.045914
6.72530 8.84131 12.16235 -0.004804 0.017655 0.006906
7.52852 6.07982 8.43060 -0.001600 -0.014219 -0.052127
6.46295 5.63423 15.34851 -0.463478 0.377764 1.313180
5.03364 6.65883 7.83177 -0.022852 0.016931 -0.090633
3.90334 6.01668 15.95295 1.258667 -1.581559 -2.377574
5.44902 3.37513 16.28173 -0.666524 0.859865 0.077716
5.28060 2.63584 13.67289 -0.063660 -0.073210 0.121994
8.08820 7.60120 16.37420 0.000403 -0.077910 -0.065029
1.18253 3.56535 15.76525 -0.049437 0.007802 -0.025685
1.60938 6.29968 14.65623 0.018307 0.059867 0.194608
6.75947 4.67618 17.92122 -0.041764 0.263925 -0.019500
4.54819 5.97877 18.08318 0.855961 -1.248527 -2.552901
0.96997 1.11061 2.51920 0.002009 -0.016534 -0.005513
1.91101 2.92067 1.70578 0.006489 -0.015834 0.008408
0.89969 5.98315 2.57297 0.007283 0.003584 0.000190
2.01151 7.69841 1.66639 -0.001372 -0.010824 0.024582
5.73694 0.83651 2.53741 0.004850 -0.012215 -0.020787
6.67964 2.59178 1.68331 0.003090 -0.011204 0.010622
5.73957 5.70577 2.54378 0.014301 0.013810 -0.000530
6.73312 7.44186 1.66745 0.008442 -0.016883 0.018875
5.99095 2.22700 13.12849 -0.064869 -0.013374 0.015249
0.79434 0.14714 14.50113 -0.078907 -0.031494 -0.020096
7.48498 8.35953 16.28273 0.043219 -0.040269 -0.003041
1.44428 2.62125 15.80150 0.006520 0.019869 -0.012469
1.13682 5.98334 15.44776 -0.161353 0.025400 0.060844
7.62534 5.10799 18.01385 -0.259728 0.137696 -0.273092
4.93074 5.85198 18.94375 0.630567 -0.184535 0.975664
3.71772 6.40718 16.82004 -0.714933 0.596485 1.083917
-----------------------------------------------------------------------------------
total drift: 0.042999 0.003611 0.045477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.0973766939 eV
energy without entropy= -845.1089913734 energy(sigma->0) = -845.10124825
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.623 0.993 0.527 2.143
6 0.619 0.975 0.509 2.103
7 0.601 0.909 0.457 1.966
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.963 0.485 2.070
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 2.134
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.917 0.441 1.973
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 0.600 0.897 0.437 1.935
29 0.622 0.953 0.471 2.047
30 0.619 0.947 0.470 2.036
31 0.583 0.769 0.328 1.680
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 2.977 0.006 4.218
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 0.005 4.226
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.236 3.004 0.006 4.246
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.221
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 2.988 0.007 4.236
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 2.993 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.946 0.006 4.194
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 2.997 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 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.944 0.007 4.192
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 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.965 0.004 4.199
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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.243 2.920 0.006 4.169
93 1.231 3.007 0.005 4.242
94 1.230 2.998 0.008 4.236
95 1.228 2.955 0.004 4.187
96 1.245 2.977 0.010 4.232
97 1.244 2.950 0.011 4.205
98 1.245 2.956 0.011 4.212
99 1.246 2.961 0.011 4.218
100 1.241 2.949 0.009 4.199
101 1.251 2.898 0.010 4.159
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 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.162 0.006 0.000 0.169
117 0.143 0.007 0.000 0.150
--------------------------------------------------
tot 108.07 238.87 15.88 362.83
total amount of memory used by VASP MPI-rank0 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. 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): 1079.588
User time (sec): 890.369
System time (sec): 189.219
Elapsed time (sec): 1079.892
Maximum memory used (kb): 943176.
Average memory used (kb): N/A
Minor page faults: 297098
Major page faults: 0
Voluntary context switches: 23724