iterations/neb0_image06_iter68_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 21:18:21
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 0.302 0.089 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 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.346 0.537- 39 1.64 43 1.64 35 1.65 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 0.322 0.593 0.615- 39 1.61 99 1.63 51 1.63 94 1.64
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 0.342 0.841 0.539- 57 1.62 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 0.809 0.125 0.618- 66 1.65 76 1.65 47 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 68 1.63 74 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.660 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.546- 90 1.64 82 1.65 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68
31 0.579 0.513 0.717- 95 1.66 100 1.66 92 1.68 101 1.71 94 2.10
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.185 0.551- 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 0.352 0.438 0.595- 10 1.61 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.513- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.898 0.232 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.562- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 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 1.62 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 0.922 0.541 0.679- 29 1.66 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.781 0.202 0.557- 21 1.64 17 1.65
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.438 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.663 0.110 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.391 0.152 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 0.829 0.719 0.588- 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 0.879 0.980 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.70
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 0.661 0.591 0.663- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.410 0.601 0.675- 117 1.00 10 1.64 31 2.10
95 0.548 0.354 0.696- 30 1.60 31 1.66
96 0.539 0.275 0.584- 110 0.98 30 1.66
97 0.837 0.786 0.699- 112 0.97 24 1.64
98 0.120 0.369 0.673- 113 0.98 29 1.62
99 0.169 0.651 0.629- 114 0.97 10 1.63
100 0.700 0.487 0.765- 115 0.97 31 1.66
101 0.469 0.581 0.766- 116 0.98 31 1.71
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 0.611 0.229 0.562- 96 0.98
111 0.080 0.015 0.619- 45 0.98
112 0.772 0.861 0.697- 97 0.97
113 0.148 0.273 0.674- 98 0.98
114 0.119 0.613 0.661- 99 0.97
115 0.788 0.532 0.761- 100 0.97
116 0.517 0.604 0.802- 101 0.98
117 0.378 0.644 0.711- 94 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.301957840 0.088609660 0.608941140
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.341918150 0.345704650 0.536541210
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321943110 0.593198400 0.614764840
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342429470 0.840566620 0.539080930
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.808904200 0.125063650 0.618071410
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834950470 0.353803280 0.536252800
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811903060 0.659715490 0.654090170
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836588310 0.855761370 0.545836020
0.962912260 0.389067050 0.651206410
0.537672880 0.228136700 0.652292940
0.579288220 0.513373400 0.716659780
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301565620 0.184972000 0.551466000
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.352225330 0.438320190 0.594683340
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195397470 0.406500550 0.513473450
0.263719420 0.072158670 0.356370560
0.149973180 0.071757840 0.637202400
0.010392970 0.146599630 0.336202620
0.897513920 0.231674870 0.658521330
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377165330 0.688157120 0.562239070
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374416920 0.944489100 0.591705020
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183581720 0.864683470 0.519674550
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.921936970 0.540755890 0.679086660
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.781455420 0.201902070 0.556600780
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919941400 0.429417360 0.586082020
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703388130 0.437575230 0.514333040
0.755190000 0.099409530 0.359906590
0.663416180 0.110190220 0.653381570
0.504645980 0.187864810 0.338000330
0.390685230 0.152350250 0.662120400
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.829291780 0.718978820 0.587565590
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.878532540 0.979621930 0.595189400
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689743340 0.907156170 0.519284940
0.772605710 0.623934630 0.359856240
0.661378140 0.590752420 0.662504310
0.516571310 0.683355240 0.334295690
0.409624910 0.600861170 0.674658300
0.547960380 0.353722100 0.696277710
0.539348610 0.275452490 0.584324790
0.837498540 0.785750610 0.699430070
0.120061040 0.369420550 0.672870130
0.168944140 0.651222400 0.628513970
0.700385540 0.487376170 0.765446530
0.468991790 0.580626040 0.766131860
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
0.611014310 0.228971400 0.561869320
0.079683940 0.015151630 0.619153970
0.772119640 0.860862360 0.696827240
0.147961480 0.272866040 0.674212810
0.119258340 0.612641800 0.660858430
0.788412670 0.531572480 0.761161530
0.517056290 0.604412210 0.801523370
0.378049450 0.644335960 0.711262870
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
0.30195784 0.08860966 0.60894114
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34191815 0.34570465 0.53654121
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32194311 0.59319840 0.61476484
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34242947 0.84056662 0.53908093
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.80890420 0.12506365 0.61807141
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83495047 0.35380328 0.53625280
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81190306 0.65971549 0.65409017
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83658831 0.85576137 0.54583602
0.96291226 0.38906705 0.65120641
0.53767288 0.22813670 0.65229294
0.57928822 0.51337340 0.71665978
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30156562 0.18497200 0.55146600
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35222533 0.43832019 0.59468334
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19539747 0.40650055 0.51347345
0.26371942 0.07215867 0.35637056
0.14997318 0.07175784 0.63720240
0.01039297 0.14659963 0.33620262
0.89751392 0.23167487 0.65852133
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37716533 0.68815712 0.56223907
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37441692 0.94448910 0.59170502
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18358172 0.86468347 0.51967455
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92193697 0.54075589 0.67908666
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78145542 0.20190207 0.55660078
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91994140 0.42941736 0.58608202
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70338813 0.43757523 0.51433304
0.75519000 0.09940953 0.35990659
0.66341618 0.11019022 0.65338157
0.50464598 0.18786481 0.33800033
0.39068523 0.15235025 0.66212040
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82929178 0.71897882 0.58756559
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.87853254 0.97962193 0.59518940
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68974334 0.90715617 0.51928494
0.77260571 0.62393463 0.35985624
0.66137814 0.59075242 0.66250431
0.51657131 0.68335524 0.33429569
0.40962491 0.60086117 0.67465830
0.54796038 0.35372210 0.69627771
0.53934861 0.27545249 0.58432479
0.83749854 0.78575061 0.69943007
0.12006104 0.36942055 0.67287013
0.16894414 0.65122240 0.62851397
0.70038554 0.48737617 0.76544653
0.46899179 0.58062604 0.76613186
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
0.61101431 0.22897140 0.56186932
0.07968394 0.01515163 0.61915397
0.77211964 0.86086236 0.69682724
0.14796148 0.27286604 0.67421281
0.11925834 0.61264180 0.66085843
0.78841267 0.53157248 0.76116153
0.51705629 0.60441221 0.80152337
0.37804945 0.64433596 0.71126287
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.94237382 0.86344088 14.26607817
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33175987 3.36865674 12.56991577
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13711669 5.78031503 14.40251395
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33674233 8.19075013 12.62941552
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.88222137 1.21866023 14.47997921
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13602456 3.44757238 12.56315900
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91144323 6.42847884 15.32381519
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15198420 8.33881263 12.78767161
9.38292519 3.79119384 15.25625539
5.23925660 2.22303701 15.28171026
5.64476979 5.00247469 16.78967599
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.93855190 1.80242636 12.91956898
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.43219633 4.27113219 13.93205099
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90401547 3.96107144 12.02949168
2.56976642 0.70313717 8.34893544
1.46138666 0.69923136 14.92817392
0.10127243 1.42851371 7.87644740
8.74566284 2.25751407 15.42762699
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67521967 6.70562319 13.17195702
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64843828 9.20340403 13.86227586
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78887903 8.42575243 12.17476906
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.98364886 5.26929843 15.90942496
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.61475168 1.96739838 13.03986496
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96420338 4.18438017 13.73054202
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85403902 4.26387307 12.04962987
7.35881302 0.96867827 8.43177642
6.46453955 1.07372876 15.30721434
4.91743192 1.83061483 7.91856357
3.80696190 1.48454959 15.51194485
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.08088448 7.00595970 13.76529862
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.56070220 9.54574956 13.94390680
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72107982 8.83962001 12.16564140
7.52851727 6.07981869 8.43059684
6.44468024 5.75648062 15.52093897
5.03363615 6.65883213 7.83177245
3.99151620 5.85498352 15.80567876
5.33950129 3.44678133 16.31217138
5.25558545 2.68409721 13.68937420
8.16085377 7.65660538 16.38602386
1.16991319 3.59975205 15.76378609
1.64624576 6.34571946 14.72462416
6.82478083 4.74914936 17.93263636
4.57000608 5.65780593 17.94869205
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
5.95391896 2.23117059 13.16329463
0.77646581 0.14764233 14.50534108
7.52378085 8.38851831 16.32504559
1.44178401 2.65889401 15.79524196
1.16209143 5.96977774 15.48237982
7.68254535 5.17981235 17.83224875
5.03836195 5.88958599 18.77783302
3.68383482 6.27861578 16.66323891
--------------------------------------------------------------------------------------------------------
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 426128. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12062. 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) : 0.4239832E+04 (-0.2386311E+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 = 46000.38353103
-Hartree energ DENC = -76107.16763877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26305426
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00483931
eigenvalues EBANDS = -1926.70232902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.83169459 eV
energy without entropy = 4239.83653390 energy(sigma->0) = 4239.83330770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4668207E+04 (-0.4571187E+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 = 46000.38353103
-Hartree energ DENC = -76107.16763877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26305426
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02594649
eigenvalues EBANDS = -6594.94017892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.37536950 eV
energy without entropy = -428.40131599 energy(sigma->0) = -428.38401833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5141188E+03 (-0.5118901E+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 = 46000.38353103
-Hartree energ DENC = -76107.16763877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26305426
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11598133
eigenvalues EBANDS = -7109.14898834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.49414408 eV
energy without entropy = -942.61012541 energy(sigma->0) = -942.53280453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1224978E+02 (-0.1220406E+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 = 46000.38353103
-Hartree energ DENC = -76107.16763877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26305426
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12258061
eigenvalues EBANDS = -7121.40536325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.74391971 eV
energy without entropy = -954.86650032 energy(sigma->0) = -954.78477992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4011435E+00 (-0.4006104E+00)
number of electron 560.0000174 magnetization
augmentation part 51.8974548 magnetization
Broyden mixing:
rms(total) = 0.81171E+01 rms(broyden)= 0.81114E+01
rms(prec ) = 0.84292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -76107.16763877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26305426
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11986247
eigenvalues EBANDS = -7121.80378856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.14506317 eV
energy without entropy = -955.26492563 energy(sigma->0) = -955.18501732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1079215E+03 (-0.4699848E+02)
number of electron 560.0000149 magnetization
augmentation part 42.2672717 magnetization
Broyden mixing:
rms(total) = 0.37542E+01 rms(broyden)= 0.37518E+01
rms(prec ) = 0.37881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77429.84539165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.03731360
PAW double counting = 45855.23851952 -45458.60086563
entropy T*S EENTRO = 0.10479752
eigenvalues EBANDS = -5751.25868353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22360814 eV
energy without entropy = -847.32840566 energy(sigma->0) = -847.25854065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5780821E+00 (-0.1478850E+01)
number of electron 560.0000146 magnetization
augmentation part 41.5823758 magnetization
Broyden mixing:
rms(total) = 0.14770E+01 rms(broyden)= 0.14768E+01
rms(prec ) = 0.15052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2378 1.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77647.93482157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.17413070
PAW double counting = 65375.17737646 -64978.23903485
entropy T*S EENTRO = 0.02119498
eigenvalues EBANDS = -5543.94507382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64552609 eV
energy without entropy = -846.66672107 energy(sigma->0) = -846.65259108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3412437E+00 (-0.1400297E+00)
number of electron 560.0000146 magnetization
augmentation part 41.7833681 magnetization
Broyden mixing:
rms(total) = 0.58197E+00 rms(broyden)= 0.58194E+00
rms(prec ) = 0.59993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
1.1000 1.1000 2.4626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77753.78115995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.30483621
PAW double counting = 75892.23813871 -75495.31491847
entropy T*S EENTRO = 0.01175972
eigenvalues EBANDS = -5441.86364060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30428235 eV
energy without entropy = -846.31604207 energy(sigma->0) = -846.30820226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6994863E-01 (-0.5329835E-01)
number of electron 560.0000146 magnetization
augmentation part 41.7185568 magnetization
Broyden mixing:
rms(total) = 0.10045E+00 rms(broyden)= 0.10039E+00
rms(prec ) = 0.11201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
2.5123 1.2428 0.9256 1.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77878.98298108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90415694
PAW double counting = 83191.08448910 -82794.72318824
entropy T*S EENTRO = 0.01448005
eigenvalues EBANDS = -5321.63199252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23433373 eV
energy without entropy = -846.24881378 energy(sigma->0) = -846.23916041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.5553345E-02 (-0.5604148E-02)
number of electron 560.0000146 magnetization
augmentation part 41.6857982 magnetization
Broyden mixing:
rms(total) = 0.69075E-01 rms(broyden)= 0.69059E-01
rms(prec ) = 0.79035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
2.5774 1.5109 0.9808 0.9808 1.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77902.66991562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48676991
PAW double counting = 82935.51654123 -82539.14951590
entropy T*S EENTRO = 0.01259835
eigenvalues EBANDS = -5298.52596036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22878038 eV
energy without entropy = -846.24137873 energy(sigma->0) = -846.23297983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6839845E-02 (-0.1889726E-02)
number of electron 560.0000146 magnetization
augmentation part 41.6910424 magnetization
Broyden mixing:
rms(total) = 0.32920E-01 rms(broyden)= 0.32907E-01
rms(prec ) = 0.43811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
2.5405 1.9963 1.0037 1.0037 1.0354 1.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77921.79417172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73493118
PAW double counting = 82647.25330295 -82250.79408867
entropy T*S EENTRO = 0.01201157
eigenvalues EBANDS = -5279.73462787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22194054 eV
energy without entropy = -846.23395210 energy(sigma->0) = -846.22594439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.3374014E-02 (-0.3777922E-03)
number of electron 560.0000146 magnetization
augmentation part 41.6882160 magnetization
Broyden mixing:
rms(total) = 0.14262E-01 rms(broyden)= 0.14257E-01
rms(prec ) = 0.26259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
2.9304 2.5258 0.9058 1.1574 1.1574 1.0237 1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77937.15489075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85062706
PAW double counting = 82345.95561293 -81949.44637106
entropy T*S EENTRO = 0.01203430
eigenvalues EBANDS = -5264.53628103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21856652 eV
energy without entropy = -846.23060082 energy(sigma->0) = -846.22257796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5538352E-03 (-0.4572238E-03)
number of electron 560.0000146 magnetization
augmentation part 41.6908616 magnetization
Broyden mixing:
rms(total) = 0.13024E-01 rms(broyden)= 0.13018E-01
rms(prec ) = 0.18713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
2.8555 2.5583 1.4943 1.0738 1.0738 1.0156 1.0156 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77958.01411992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97994285
PAW double counting = 82163.42172973 -81766.85011192
entropy T*S EENTRO = 0.01208759
eigenvalues EBANDS = -5243.86824305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21801269 eV
energy without entropy = -846.23010028 energy(sigma->0) = -846.22204189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3809605E-02 (-0.3211661E-03)
number of electron 560.0000146 magnetization
augmentation part 41.6909842 magnetization
Broyden mixing:
rms(total) = 0.74838E-02 rms(broyden)= 0.74731E-02
rms(prec ) = 0.11480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
3.0497 2.7835 2.1377 1.0346 1.0346 1.1064 1.1064 0.9949 0.7123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77969.06972181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00363714
PAW double counting = 82255.26880977 -81858.70614719
entropy T*S EENTRO = 0.01218404
eigenvalues EBANDS = -5232.83128627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22182229 eV
energy without entropy = -846.23400633 energy(sigma->0) = -846.22588364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4396450E-02 (-0.9485251E-04)
number of electron 560.0000146 magnetization
augmentation part 41.6884692 magnetization
Broyden mixing:
rms(total) = 0.40431E-02 rms(broyden)= 0.40386E-02
rms(prec ) = 0.60224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6968
4.7999 2.6265 2.4390 1.0627 1.0627 1.0677 1.0677 0.9969 0.9969 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77979.87283482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04628764
PAW double counting = 82295.49686764 -81898.93965654
entropy T*S EENTRO = 0.01233936
eigenvalues EBANDS = -5222.06992405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22621874 eV
energy without entropy = -846.23855810 energy(sigma->0) = -846.23033186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2224236E-02 (-0.4845322E-04)
number of electron 560.0000146 magnetization
augmentation part 41.6885660 magnetization
Broyden mixing:
rms(total) = 0.35565E-02 rms(broyden)= 0.35548E-02
rms(prec ) = 0.44196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
4.9277 2.6046 2.4392 1.1598 1.1598 1.0482 1.0482 1.1004 1.1004 0.8639
0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77985.25672035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06275096
PAW double counting = 82308.10663118 -81911.54750957
entropy T*S EENTRO = 0.01242877
eigenvalues EBANDS = -5216.70672601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22844298 eV
energy without entropy = -846.24087175 energy(sigma->0) = -846.23258590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1441963E-02 (-0.1086757E-04)
number of electron 560.0000146 magnetization
augmentation part 41.6886857 magnetization
Broyden mixing:
rms(total) = 0.21420E-02 rms(broyden)= 0.21414E-02
rms(prec ) = 0.28100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8101
5.9983 3.0071 2.4371 2.1970 1.0224 1.0224 1.0923 1.0923 1.0650 1.0650
0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77986.33084516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05643318
PAW double counting = 82299.27857293 -81902.71905604
entropy T*S EENTRO = 0.01243329
eigenvalues EBANDS = -5215.62812517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22988494 eV
energy without entropy = -846.24231824 energy(sigma->0) = -846.23402937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2823
total energy-change (2. order) :-0.1294610E-02 (-0.8875503E-05)
number of electron 560.0000146 magnetization
augmentation part 41.6887124 magnetization
Broyden mixing:
rms(total) = 0.10634E-02 rms(broyden)= 0.10620E-02
rms(prec ) = 0.13610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
7.0645 3.0798 2.5091 2.3619 1.0524 1.0524 1.0940 1.0940 0.8401 1.0686
1.0137 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77987.88739489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05104980
PAW double counting = 82298.44723430 -81901.88825333
entropy T*S EENTRO = 0.01249925
eigenvalues EBANDS = -5214.06701671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23117955 eV
energy without entropy = -846.24367880 energy(sigma->0) = -846.23534597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) :-0.2698658E-03 (-0.4533606E-05)
number of electron 560.0000146 magnetization
augmentation part 41.6886025 magnetization
Broyden mixing:
rms(total) = 0.84459E-03 rms(broyden)= 0.84357E-03
rms(prec ) = 0.10242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
7.3079 3.2335 2.6730 2.3922 1.1750 1.1750 0.9677 0.9677 1.0979 1.0979
0.9596 0.9123 0.9123 0.6869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77988.20327844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05233251
PAW double counting = 82296.07051971 -81899.51113878
entropy T*S EENTRO = 0.01253516
eigenvalues EBANDS = -5213.75312161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23144942 eV
energy without entropy = -846.24398458 energy(sigma->0) = -846.23562780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1580430E-03 (-0.5716121E-06)
number of electron 560.0000146 magnetization
augmentation part 41.6886730 magnetization
Broyden mixing:
rms(total) = 0.58244E-03 rms(broyden)= 0.58233E-03
rms(prec ) = 0.70503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8486
7.5082 3.5443 2.6549 2.3504 1.4416 1.4416 1.1311 1.1311 1.0209 1.0209
0.9148 0.9148 0.9730 0.8408 0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77988.30583639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05240198
PAW double counting = 82294.67716046 -81898.11703429
entropy T*S EENTRO = 0.01255136
eigenvalues EBANDS = -5213.65155261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23160746 eV
energy without entropy = -846.24415882 energy(sigma->0) = -846.23579125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1072648E-03 (-0.5928935E-06)
number of electron 560.0000146 magnetization
augmentation part 41.6887152 magnetization
Broyden mixing:
rms(total) = 0.23687E-03 rms(broyden)= 0.23654E-03
rms(prec ) = 0.32516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9014
7.7638 4.1321 2.6723 2.5097 2.1931 1.1930 1.1707 1.1707 0.9640 0.9640
1.0509 1.0509 0.9675 0.9101 0.9101 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77988.41638909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05247261
PAW double counting = 82295.15348876 -81898.59307635
entropy T*S EENTRO = 0.01257487
eigenvalues EBANDS = -5213.54148754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23171473 eV
energy without entropy = -846.24428959 energy(sigma->0) = -846.23590635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3700913E-04 (-0.3470819E-06)
number of electron 560.0000146 magnetization
augmentation part 41.6886822 magnetization
Broyden mixing:
rms(total) = 0.14199E-03 rms(broyden)= 0.14175E-03
rms(prec ) = 0.18452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9224
8.1038 4.5683 2.7828 2.5676 2.1433 1.3610 1.3610 1.1003 1.1003 1.1315
0.9168 0.9168 1.0206 1.0206 0.8867 0.8867 0.8119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77988.47792899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05333271
PAW double counting = 82294.74635679 -81898.18587686
entropy T*S EENTRO = 0.01259273
eigenvalues EBANDS = -5213.48093014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23175173 eV
energy without entropy = -846.24434446 energy(sigma->0) = -846.23594931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5833703E-05 (-0.1541170E-06)
number of electron 560.0000146 magnetization
augmentation part 41.6886822 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46000.38353103
-Hartree energ DENC = -77988.50278042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05353597
PAW double counting = 82294.80458211 -81898.24412606
entropy T*S EENTRO = 0.01259874
eigenvalues EBANDS = -5213.45626993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23175757 eV
energy without entropy = -846.24435630 energy(sigma->0) = -846.23595715
--------------------------------------------------------------------------------------------------------
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 -90.1798 2 -90.2231 3 -90.0566 4 -89.9750 5 -89.9034
6 -90.1940 7 -90.2543 8 -90.0766 9 -90.1691 10 -89.9626
11 -89.9546 12 -90.2702 13 -90.1840 14 -90.1429 15 -90.3225
16 -90.2012 17 -90.9500 18 -89.9885 19 -90.2156 20 -90.1634
21 -90.2506 22 -90.1120 23 -90.0993 24 -90.4240 25 -89.9735
26 -90.4004 27 -90.1614 28 -91.1037 29 -90.5962 30 -90.3696
31 -90.1811 32 -75.4895 33 -76.1610 34 -76.0991 35 -75.8989
36 -76.5017 37 -75.9676 38 -76.0936 39 -75.7548 40 -76.0589
41 -76.0710 42 -76.0659 43 -75.5912 44 -76.0920 45 -76.1499
46 -76.0956 47 -76.5039 48 -75.5137 49 -75.8584 50 -76.0542
51 -76.0440 52 -76.4852 53 -76.0858 54 -76.1087 55 -76.0794
56 -76.0505 57 -76.1515 58 -76.0499 59 -76.2147 60 -76.0253
61 -75.9874 62 -76.3646 63 -75.5199 64 -76.3476 65 -76.0823
66 -76.6912 67 -76.5485 68 -76.2709 69 -76.0610 70 -76.3725
71 -76.0682 72 -76.1647 73 -76.0503 74 -76.3246 75 -76.1611
76 -76.4632 77 -76.1882 78 -76.0990 79 -75.5422 80 -75.9498
81 -76.0438 82 -76.3242 83 -76.5454 84 -76.0867 85 -76.1036
86 -76.6754 87 -76.0499 88 -76.3326 89 -76.0369 90 -76.2707
91 -76.0731 92 -75.7961 93 -76.0913 94 -76.5849 95 -76.0584
96 -76.2516 97 -76.0773 98 -76.1909 99 -75.9328 100 -75.2062
101 -75.8529 102 -38.9771 103 -40.7250 104 -39.0152 105 -40.7013
106 -38.9891 107 -40.7612 108 -39.0201 109 -40.7617 110 -40.2041
111 -40.1739 112 -40.3890 113 -40.0618 114 -40.0389 115 -39.6731
116 -39.8838 117 -39.9797
E-fermi : -1.8721 XC(G=0): -6.1273 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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275 -2.5830 2.00001
276 -2.5489 2.00002
277 -2.5113 2.00006
278 -2.4483 2.00036
279 -2.3567 2.00324
280 -2.0421 2.00343
281 2.6829 -0.00000
282 3.0917 -0.00000
283 3.6720 0.00000
284 4.0763 0.00000
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286 4.3929 0.00000
287 4.4658 0.00000
288 4.5954 0.00000
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290 4.8748 0.00000
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295 5.2798 0.00000
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299 5.5330 0.00000
300 5.5509 0.00000
301 5.6628 0.00000
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303 5.7796 0.00000
304 5.8683 0.00000
305 5.8918 0.00000
306 5.9621 0.00000
307 6.0260 0.00000
308 6.0657 0.00000
309 6.1509 0.00000
310 6.2172 0.00000
311 6.2272 0.00000
312 6.2534 0.00000
313 6.3460 0.00000
314 6.3651 0.00000
315 6.3885 0.00000
316 6.4301 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.195 26.785 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.785 37.382 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
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-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.198 0.009 0.075 -0.081 -0.006 -0.033
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0.198 -0.116 5.980 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
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
-0.081 0.046 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57484.66887 57312.41474-68796.88850 3.03121 337.37042 -124.40937
Hartree 67537.16774 67089.61676-56638.22195 33.89811 326.39646 -25.65357
E(xc) -2611.00184 -2609.53164 -2610.71843 0.78872 -0.14877 -0.33159
Local ************************117540.61199 -12.28801 -665.15916 106.95723
n-local -803.79234 -795.73149 -781.23012 -9.58252 -0.57406 -4.09551
augment 336.66003 331.71476 329.37792 -0.40349 0.16482 3.18797
Kinetic 10550.42632 10470.10609 10431.44822 -7.97457 1.84726 47.86647
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3407672 -25.6681173 -42.0236707 7.4694494 -0.1030322 3.5216339
in kB -11.7693009 -18.4872468 -30.2671974 5.3798085 -0.0742081 2.5364273
external PRESSURE = -20.1745817 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.519E+01 0.111E+02 0.736E+02 -.474E+01 -.103E+02 -.734E+02 -.450E+00 -.752E+00 -.104E+00 -.123E-03 -.129E-03 0.290E-04
0.223E+01 0.779E+01 0.231E+03 -.237E+01 -.757E+01 -.231E+03 0.730E-01 -.270E+00 -.373E+00 0.215E-04 -.503E-04 0.239E-03
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0.226E+01 -.920E+01 0.508E+03 -.259E+01 0.119E+02 -.509E+03 0.319E+00 -.269E+01 0.141E+01 -.402E-04 -.153E-03 0.239E-03
0.199E+02 -.123E+01 -.755E+02 -.170E+02 0.225E+01 0.763E+02 -.309E+01 -.620E+00 -.140E+01 -.296E-03 -.100E-03 0.533E-04
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-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.635E-04 0.640E-04 0.135E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.111E-04 -.375E-05 0.406E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.205E-04 -.767E-04 -.537E-05
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.322E-05 -.231E-04 0.917E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.305E-04 0.410E-04 0.314E-04
-.315E+02 0.427E+02 -.295E+02 0.369E+02 -.462E+02 0.252E+02 -.544E+01 0.348E+01 0.435E+01 0.953E-04 -.303E-04 0.123E-03
0.470E+02 0.542E+02 -.946E+02 -.529E+02 -.589E+02 0.912E+02 0.587E+01 0.463E+01 0.335E+01 -.699E-04 0.412E-04 0.129E-03
0.507E+02 -.751E+02 -.148E+03 -.560E+02 0.815E+02 0.147E+03 0.530E+01 -.633E+01 0.296E+00 0.693E-05 -.678E-04 0.115E-03
-.249E+02 0.758E+02 -.160E+03 0.273E+02 -.835E+02 0.161E+03 -.243E+01 0.776E+01 -.375E+00 -.847E-04 0.777E-04 0.266E-03
0.306E+02 0.193E+00 -.196E+03 -.349E+02 -.319E+01 0.203E+03 0.427E+01 0.302E+01 -.635E+01 -.735E-04 -.639E-04 0.243E-03
-.881E+02 -.352E+02 -.146E+03 0.960E+02 0.389E+02 0.145E+03 -.760E+01 -.368E+01 0.663E+00 0.123E-03 -.398E-04 0.779E-04
-.209E+02 -.375E+02 -.190E+03 0.246E+02 0.391E+02 0.197E+03 -.375E+01 -.195E+01 -.691E+01 0.990E-04 -.127E-03 -.350E-04
0.516E+02 -.664E+02 -.194E+03 -.536E+02 0.692E+02 0.199E+03 0.208E+01 -.302E+01 -.637E+01 0.144E-04 -.685E-04 0.197E-03
-----------------------------------------------------------------------------------------------
-.101E+03 -.783E+02 0.629E+02 0.110E-11 -.455E-12 0.352E-11 0.102E+03 0.784E+02 -.629E+02 0.183E-02 -.237E-02 0.537E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.002315 0.100049 0.155398
3.60745 1.20693 7.19747 -0.073814 -0.055104 0.013706
2.94237 0.86344 14.26608 0.013316 0.044503 -0.018468
0.94443 3.87244 3.50819 -0.012252 -0.034107 0.060502
0.87618 3.72096 10.83849 -0.223925 0.398538 -0.623784
3.39064 3.61268 5.35788 -0.005418 0.015397 0.005403
3.33176 3.36866 12.56992 0.162552 0.093479 -0.074412
1.22142 6.14950 8.95038 -0.107526 -0.210205 0.283998
3.66488 6.08197 7.18600 -0.018999 0.004341 0.128603
3.13712 5.78032 14.40251 -0.067328 -0.040675 -0.239879
1.07195 8.73013 3.43572 0.002933 -0.002410 0.058472
0.82611 8.53496 10.86184 0.251290 -0.147551 0.015860
3.47007 8.49364 5.35472 -0.006443 -0.040876 0.002615
3.33674 8.19075 12.62942 0.066803 0.038809 -0.088291
6.05402 1.68671 9.06180 0.030247 -0.035479 -0.127418
8.43817 0.96283 7.22206 0.076067 -0.016959 -0.017738
7.88222 1.21866 14.47998 0.018626 0.005649 -0.038237
5.77992 3.59475 3.48153 0.051446 -0.013554 0.072645
5.81259 4.13731 10.80144 -0.212248 0.830131 -0.106358
8.21829 3.38571 5.37797 0.024255 0.039857 0.004018
8.13602 3.44757 12.56316 0.040610 0.028878 -0.041251
6.12592 6.61369 9.02469 -0.058568 -0.067148 0.197255
8.50051 5.89070 7.14882 0.059553 0.032719 0.109541
7.91144 6.42848 15.32382 0.074624 0.071885 -0.048864
5.85112 8.47203 3.45956 0.038267 -0.000049 0.089341
5.71534 9.01134 10.85393 0.376586 -0.674578 0.633362
8.31669 8.28469 5.30648 -0.000655 0.005816 -0.020491
8.15198 8.33881 12.78767 0.038917 0.073247 -0.072581
9.38293 3.79119 15.25626 0.035496 -0.010195 -0.079139
5.23926 2.22304 15.28171 -0.059437 -0.128518 -0.116572
5.64477 5.00247 16.78968 -0.037000 -0.001545 0.037839
0.66226 0.16681 2.42295 -0.010450 -0.010692 -0.014562
0.75887 0.29854 10.27441 -0.102661 0.010377 -0.091065
2.90234 2.36454 6.28998 0.001242 0.028390 -0.006543
2.93855 1.80243 12.91957 0.033862 0.062511 0.036653
1.46938 2.63659 2.52250 0.010137 0.028130 -0.021239
1.48663 2.71351 9.72389 -0.029768 -0.195088 -0.148781
4.03951 4.78911 6.27773 0.019792 -0.095485 -0.049103
3.43220 4.27113 13.93205 0.006845 -0.075926 0.030639
4.49760 3.02877 4.31449 0.044431 -0.020735 -0.031595
4.33448 3.67200 11.26242 -0.466912 -0.716581 1.259382
2.13493 4.26225 4.55615 -0.057009 0.022094 -0.021811
1.90402 3.96107 12.02949 -0.008409 0.007998 0.043791
2.56977 0.70314 8.34894 0.045364 -0.006594 -0.057785
1.46139 0.69923 14.92817 0.003704 0.020841 -0.006666
0.10127 1.42851 7.87645 -0.052787 0.018882 -0.068294
8.74566 2.25751 15.42763 -0.099165 0.005017 0.056012
0.45962 5.08884 2.57202 -0.006024 0.000494 -0.006522
0.65559 5.15467 10.10537 -0.254274 0.175351 -0.458188
2.96912 7.25033 6.28584 -0.016970 0.069524 -0.050560
3.67522 6.70562 13.17196 -0.031483 0.011899 0.001809
1.58035 7.44972 2.50044 0.007822 -0.015052 -0.018034
1.36834 7.60243 9.65692 -0.025892 0.110045 0.001070
4.07443 9.68731 6.28742 0.019971 -0.050753 -0.020051
3.64844 9.20340 13.86228 0.001840 -0.103860 0.021427
4.60886 7.90561 4.34981 0.033383 0.003296 -0.017029
4.25067 8.49844 11.33230 0.269176 0.127509 -0.273298
2.24022 9.12930 4.50392 -0.042216 0.024642 -0.017562
1.78888 8.42575 12.17477 -0.008069 0.009520 0.019306
2.66471 5.64461 8.39878 0.070239 0.023616 -0.103814
0.24468 6.27738 7.66230 -0.026587 0.060448 -0.108944
8.98365 5.26930 15.90942 -0.091346 -0.033130 0.042189
5.40179 9.64412 2.45033 0.004762 -0.012362 -0.024283
5.57307 0.80063 10.34514 0.084970 -0.041518 0.211002
7.93010 1.91788 6.01076 -0.029291 0.043387 -0.002112
7.61475 1.96740 13.03986 -0.035297 0.038616 0.044799
6.30340 2.32626 2.53849 -0.014963 0.012628 -0.018191
6.38445 3.18246 9.61212 0.079086 -0.085208 0.142575
8.53081 4.35370 6.64493 -0.010857 -0.109345 -0.077380
8.96420 4.18438 13.73054 -0.054857 0.018037 -0.042836
9.46665 3.22759 4.35691 0.074273 -0.025645 -0.042686
9.18737 3.20005 11.41404 1.061811 -0.335284 -1.694343
6.94432 3.96806 4.55966 -0.066205 0.016351 -0.028935
6.85404 4.26387 12.04963 -0.035897 -0.002190 -0.022758
7.35881 0.96868 8.43178 -0.071337 0.019998 0.036268
6.46454 1.07373 15.30721 0.038700 0.024520 0.024418
4.91743 1.83061 7.91856 0.045472 0.007186 0.039375
3.80696 1.48455 15.51194 -0.036857 0.031198 0.055310
5.36508 4.78358 2.47861 -0.008504 0.010708 -0.043290
5.69316 5.66081 10.26478 -0.202960 0.086428 -0.387479
8.01512 6.79763 5.89224 -0.032687 0.058009 -0.039256
8.08088 7.00596 13.76530 -0.036617 -0.020817 -0.100019
6.34351 7.18914 2.52059 0.008369 0.006383 -0.021392
6.28342 8.11344 9.62901 -0.013139 0.100908 -0.103294
8.63301 9.22321 6.59846 0.007749 -0.047488 -0.023180
8.56070 9.54575 13.94391 0.080660 -0.047798 -0.014586
9.56397 8.15141 4.28599 0.082960 -0.023061 -0.030220
9.09184 8.09275 11.38789 -1.002512 0.335495 2.161693
7.04670 8.88143 4.49138 -0.082473 0.045182 -0.047232
6.72108 8.83962 12.16564 -0.061957 -0.015277 -0.053513
7.52852 6.07982 8.43060 -0.001889 -0.014315 -0.053365
6.44468 5.75648 15.52094 -0.064154 0.144996 -0.002524
5.03364 6.65883 7.83177 -0.023590 0.017694 -0.092880
3.99152 5.85498 15.80568 -0.052293 0.267103 0.382770
5.33950 3.44678 16.31217 -0.046431 0.025515 -0.013555
5.25559 2.68410 13.68937 -0.016059 0.057502 -0.059593
8.16085 7.65661 16.38602 -0.010913 -0.003870 0.072616
1.16991 3.59975 15.76379 0.003487 0.030438 0.028788
1.64625 6.34572 14.72462 -0.170239 0.042979 -0.029538
6.82478 4.74915 17.93264 0.444307 -0.081194 0.373086
4.57001 5.65781 17.94869 0.270897 0.203077 0.399034
0.96997 1.11061 2.51920 0.001757 -0.015978 -0.004939
1.91101 2.92067 1.70578 0.005950 -0.015724 0.008499
0.89969 5.98315 2.57297 0.006497 0.001927 0.000716
2.01151 7.69841 1.66639 -0.002091 -0.011564 0.026122
5.73694 0.83651 2.53741 0.004883 -0.011291 -0.019975
6.67964 2.59178 1.68331 0.002956 -0.010745 0.010657
5.73957 5.70577 2.54378 0.013833 0.012058 -0.000103
6.73312 7.44186 1.66745 0.008716 -0.018071 0.020162
5.95392 2.23117 13.16329 -0.025745 0.055223 0.024529
0.77647 0.14764 14.50534 -0.050278 -0.019812 -0.010531
7.52378 8.38852 16.32505 0.056726 0.045079 0.050832
1.44178 2.65889 15.79524 0.036577 0.016776 0.007226
1.16209 5.96978 15.48238 -0.064521 0.025954 0.018081
7.68255 5.17981 17.83225 0.269731 -0.010547 -0.105574
5.03836 5.88959 18.77783 -0.106270 -0.337008 -0.329693
3.68383 6.27862 16.66324 0.022308 -0.286272 -0.675208
-----------------------------------------------------------------------------------
total drift: 0.081445 0.048445 0.007204
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2317575686 eV
energy without entropy= -846.2443563040 energy(sigma->0) = -846.23595715
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.156
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.473 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.993 0.509 2.131
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 0.992 0.522 2.139
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.040
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.030 0.556 2.222
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.938 0.462 2.018
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 0.597 0.881 0.423 1.900
29 0.623 0.958 0.477 2.058
30 0.622 0.968 0.490 2.080
31 0.598 0.899 0.444 1.941
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 4.219
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 1.237 3.005 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.010 0.006 4.254
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.991 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.240
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.001 0.005 4.239
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.975 0.007 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.964 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.948 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.238 2.949 0.005 4.193
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.239 2.971 0.006 4.216
93 1.231 3.007 0.005 4.242
94 1.237 2.989 0.008 4.235
95 1.227 2.998 0.004 4.230
96 1.245 2.980 0.010 4.235
97 1.245 2.952 0.011 4.208
98 1.245 2.958 0.011 4.214
99 1.243 2.965 0.011 4.219
100 1.243 2.965 0.011 4.218
101 1.247 2.940 0.010 4.198
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.155 0.006 0.000 0.162
116 0.152 0.005 0.000 0.158
117 0.137 0.006 0.000 0.143
--------------------------------------------------
tot 108.08 239.26 16.08 363.42
total amount of memory used by VASP MPI-rank0 426128. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12062. 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): 1085.706
User time (sec): 898.855
System time (sec): 186.850
Elapsed time (sec): 1086.055
Maximum memory used (kb): 941540.
Average memory used (kb): N/A
Minor page faults: 286074
Major page faults: 0
Voluntary context switches: 22244