./iterations/neb0_image06_iter49_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 12:17:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.615- 39 1.60 99 1.62 51 1.63 94 1.65
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 51 1.61 57 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.618- 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 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.658 0.653- 92 1.63 97 1.65 82 1.68 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.66
30 0.538 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.579 0.514 0.716- 95 1.66 92 1.68 100 1.69 101 1.76 94 2.08
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.355 0.439 0.595- 10 1.60 7 1.63
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.513- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.66
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.689 0.563- 14 1.61 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 14 1.63 12 1.64
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.919 0.537 0.679- 29 1.66 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.110 0.653- 17 1.65 30 1.69
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.150 0.663- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.828 0.718 0.586- 28 1.66 24 1.68
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.881 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.590 0.662- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.601 0.675- 117 1.00 10 1.65 31 2.08
95 0.544 0.355 0.695- 30 1.61 31 1.66
96 0.541 0.275 0.584- 110 0.99 30 1.66
97 0.833 0.783 0.700- 112 0.98 24 1.65
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.169 0.649 0.628- 114 0.97 10 1.62
100 0.697 0.482 0.767- 115 0.97 31 1.69
101 0.469 0.594 0.766- 116 0.95 31 1.76
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.612 0.228 0.561- 96 0.99
111 0.082 0.015 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.98
113 0.148 0.271 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.97
115 0.783 0.532 0.765- 100 0.97
116 0.509 0.604 0.803- 101 0.95
117 0.385 0.641 0.713- 94 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.303063990 0.089363480 0.609390330
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342209590 0.347611970 0.536739590
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322438870 0.592639760 0.614957640
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342801350 0.840646290 0.539338160
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810717430 0.124043850 0.617520780
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834887940 0.353505460 0.536069090
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811899690 0.658240930 0.653303960
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837129200 0.855841680 0.545284460
0.963206440 0.387106560 0.650774310
0.538256740 0.227397980 0.651581080
0.578724550 0.513923960 0.716303960
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302078940 0.187852970 0.552701320
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.355321600 0.439031690 0.594635190
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195539610 0.407333190 0.513489420
0.263719420 0.072158670 0.356370560
0.151063440 0.072046630 0.637451060
0.010392970 0.146599630 0.336202620
0.896495930 0.230981160 0.658544650
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378064180 0.689478980 0.563411750
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374746510 0.945168550 0.591570240
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.184010150 0.863868240 0.519717250
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919227670 0.537323130 0.679172450
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782337700 0.201079260 0.556209900
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919886740 0.428867770 0.585829880
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703045760 0.436825990 0.514376960
0.755190000 0.099409530 0.359906590
0.665685820 0.110337520 0.653201640
0.504645980 0.187864810 0.338000330
0.392242110 0.150422560 0.663041620
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828488890 0.717719800 0.586430540
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.881192740 0.978676020 0.594677230
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689762380 0.906751920 0.519165330
0.772605710 0.623934630 0.359856240
0.660813680 0.590240790 0.661623620
0.516571310 0.683355240 0.334295690
0.410753770 0.600959840 0.674945890
0.543872980 0.354546710 0.695473520
0.540555670 0.275156640 0.583517060
0.833180850 0.783149460 0.699952340
0.119789180 0.367602820 0.672995460
0.168891780 0.648764100 0.628260150
0.696900930 0.482398780 0.767224780
0.469281760 0.594409320 0.765956540
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
0.612453250 0.227666880 0.561441310
0.081537660 0.015347870 0.618989730
0.768727870 0.858953560 0.695483310
0.147683190 0.271043020 0.674255370
0.115375100 0.614086140 0.660293000
0.782763260 0.532311210 0.764780390
0.509203350 0.603999630 0.802774130
0.384712760 0.641378510 0.712581180
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
0.30306399 0.08936348 0.60939033
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34220959 0.34761197 0.53673959
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32243887 0.59263976 0.61495764
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34280135 0.84064629 0.53933816
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81071743 0.12404385 0.61752078
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83488794 0.35350546 0.53606909
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81189969 0.65824093 0.65330396
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83712920 0.85584168 0.54528446
0.96320644 0.38710656 0.65077431
0.53825674 0.22739798 0.65158108
0.57872455 0.51392396 0.71630396
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30207894 0.18785297 0.55270132
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35532160 0.43903169 0.59463519
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19553961 0.40733319 0.51348942
0.26371942 0.07215867 0.35637056
0.15106344 0.07204663 0.63745106
0.01039297 0.14659963 0.33620262
0.89649593 0.23098116 0.65854465
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37806418 0.68947898 0.56341175
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37474651 0.94516855 0.59157024
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18401015 0.86386824 0.51971725
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91922767 0.53732313 0.67917245
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78233770 0.20107926 0.55620990
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91988674 0.42886777 0.58582988
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70304576 0.43682599 0.51437696
0.75519000 0.09940953 0.35990659
0.66568582 0.11033752 0.65320164
0.50464598 0.18786481 0.33800033
0.39224211 0.15042256 0.66304162
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82848889 0.71771980 0.58643054
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88119274 0.97867602 0.59467723
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68976238 0.90675192 0.51916533
0.77260571 0.62393463 0.35985624
0.66081368 0.59024079 0.66162362
0.51657131 0.68335524 0.33429569
0.41075377 0.60095984 0.67494589
0.54387298 0.35454671 0.69547352
0.54055567 0.27515664 0.58351706
0.83318085 0.78314946 0.69995234
0.11978918 0.36760282 0.67299546
0.16889178 0.64876410 0.62826015
0.69690093 0.48239878 0.76722478
0.46928176 0.59440932 0.76595654
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
0.61245325 0.22766688 0.56144131
0.08153766 0.01534787 0.61898973
0.76872787 0.85895356 0.69548331
0.14768319 0.27104302 0.67425537
0.11537510 0.61408614 0.66029300
0.78276326 0.53231121 0.76478039
0.50920335 0.60399963 0.80277413
0.38471276 0.64137851 0.71258118
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95315250 0.87078635 14.27660165
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33459975 3.38724227 12.57456336
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14194753 5.77487147 14.40703080
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34036605 8.19152646 12.63544182
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89989007 1.20872297 14.46707923
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13541525 3.44467032 12.55885510
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91141039 6.41411026 15.30539612
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15725481 8.33959520 12.77474984
9.38579178 3.77209019 15.24613229
5.24494592 2.21583868 15.26503304
5.63927721 5.00783952 16.78133996
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94355386 1.83049945 12.94850966
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.46236737 4.27806528 13.93092295
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90540053 3.96918495 12.02986582
2.56976642 0.70313717 8.34893544
1.47201050 0.70204542 14.93399945
0.10127243 1.42851371 7.87644740
8.73574322 2.25075434 15.42817333
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68397835 6.71850381 13.19943019
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65164991 9.21002481 13.85911828
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79305378 8.41780857 12.17576942
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95724857 5.23584852 15.91143482
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62334890 1.95938065 13.03070755
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96367076 4.17902479 13.72463496
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85070286 4.25657223 12.05065882
7.35881302 0.96867827 8.43177642
6.48665565 1.07516410 15.30299900
4.91743192 1.83061483 7.91856357
3.82213264 1.46576556 15.53352690
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07306086 6.99369140 13.73870703
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.58662404 9.53653232 13.93190785
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72126535 8.83568087 12.16283922
7.52851727 6.07981869 8.43059684
6.43917996 5.75149513 15.50030645
5.03363615 6.65883213 7.83177245
4.00251618 5.85594499 15.81241633
5.29967236 3.45481660 16.29333108
5.26734743 2.68121435 13.67045096
8.11878082 7.63125895 16.39825944
1.16726410 3.58203951 15.76672228
1.64573555 6.32176499 14.71867775
6.79082567 4.70064808 17.97429663
4.57283164 5.79211463 17.94458471
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
5.96794045 2.21845893 13.15326735
0.79452905 0.14955456 14.50149332
7.49073036 8.36991835 16.29356043
1.43907226 2.64112992 15.79623905
1.12425189 5.98385186 15.46913311
7.62749569 5.18701077 17.91703025
4.96184039 5.88556567 18.80713543
3.74876424 6.24979744 16.69412386
--------------------------------------------------------------------------------------------------------
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 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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) : 0.4239405E+04 (-0.2386282E+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 = 45997.76398747
-Hartree energ DENC = -76104.67970748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26967390
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01118516
eigenvalues EBANDS = -1926.99782386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.40486127 eV
energy without entropy = 4239.41604643 energy(sigma->0) = 4239.40858966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667881E+04 (-0.4570974E+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 = 45997.76398747
-Hartree energ DENC = -76104.67970748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26967390
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02083157
eigenvalues EBANDS = -6594.91040726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.47570540 eV
energy without entropy = -428.49653697 energy(sigma->0) = -428.48264925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138501E+03 (-0.5116072E+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 = 45997.76398747
-Hartree energ DENC = -76104.67970748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26967390
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02016785
eigenvalues EBANDS = -7108.75984761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.32580947 eV
energy without entropy = -942.34597732 energy(sigma->0) = -942.33253209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1226751E+02 (-0.1222223E+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 = 45997.76398747
-Hartree energ DENC = -76104.67970748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26967390
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02033202
eigenvalues EBANDS = -7121.02752534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.59332303 eV
energy without entropy = -954.61365505 energy(sigma->0) = -954.60010037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3903975E+00 (-0.3898628E+00)
number of electron 560.0000374 magnetization
augmentation part 51.9040655 magnetization
Broyden mixing:
rms(total) = 0.81124E+01 rms(broyden)= 0.81068E+01
rms(prec ) = 0.84244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -76104.67970748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26967390
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02010637
eigenvalues EBANDS = -7121.41769720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.98372054 eV
energy without entropy = -955.00382691 energy(sigma->0) = -954.99042267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080036E+03 (-0.4701037E+02)
number of electron 560.0000322 magnetization
augmentation part 42.2672439 magnetization
Broyden mixing:
rms(total) = 0.37525E+01 rms(broyden)= 0.37502E+01
rms(prec ) = 0.37854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77417.45479939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06770615
PAW double counting = 45834.26760410 -45437.62674555
entropy T*S EENTRO = 0.01184473
eigenvalues EBANDS = -5760.72692813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98015962 eV
energy without entropy = -846.99200435 energy(sigma->0) = -846.98410787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4561717E+00 (-0.1454462E+01)
number of electron 560.0000319 magnetization
augmentation part 41.5787462 magnetization
Broyden mixing:
rms(total) = 0.14577E+01 rms(broyden)= 0.14575E+01
rms(prec ) = 0.14860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.2762 1.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77631.95129303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.18241933
PAW double counting = 65381.48259575 -64984.53201912
entropy T*S EENTRO = 0.01161844
eigenvalues EBANDS = -5557.19846775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52398791 eV
energy without entropy = -846.53560635 energy(sigma->0) = -846.52786072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3496300E+00 (-0.9617867E-01)
number of electron 560.0000321 magnetization
augmentation part 41.7950697 magnetization
Broyden mixing:
rms(total) = 0.59659E+00 rms(broyden)= 0.59658E+00
rms(prec ) = 0.61442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0849 1.0849 2.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77735.09681430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10014422
PAW double counting = 75288.94942896 -74892.04702885
entropy T*S EENTRO = 0.01162291
eigenvalues EBANDS = -5457.57286928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17435788 eV
energy without entropy = -846.18598079 energy(sigma->0) = -846.17823219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6658054E-01 (-0.4223468E-01)
number of electron 560.0000321 magnetization
augmentation part 41.7189034 magnetization
Broyden mixing:
rms(total) = 0.86371E-01 rms(broyden)= 0.86327E-01
rms(prec ) = 0.98875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.5180 1.0371 1.0371 1.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77868.80257350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04382721
PAW double counting = 83155.31522733 -82758.98511443
entropy T*S EENTRO = 0.01161480
eigenvalues EBANDS = -5329.17191722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10777735 eV
energy without entropy = -846.11939215 energy(sigma->0) = -846.11164895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3641678E-02 (-0.6836668E-02)
number of electron 560.0000320 magnetization
augmentation part 41.6766540 magnetization
Broyden mixing:
rms(total) = 0.57498E-01 rms(broyden)= 0.57468E-01
rms(prec ) = 0.67971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
2.5570 1.6862 1.0257 1.0257 0.6809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77896.16400239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60133072
PAW double counting = 82696.62672735 -82300.25610954
entropy T*S EENTRO = 0.01161035
eigenvalues EBANDS = -5302.40485062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10413567 eV
energy without entropy = -846.11574601 energy(sigma->0) = -846.10800578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5547491E-02 (-0.6626184E-03)
number of electron 560.0000321 magnetization
augmentation part 41.6899746 magnetization
Broyden mixing:
rms(total) = 0.32013E-01 rms(broyden)= 0.32009E-01
rms(prec ) = 0.43445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
2.4918 2.2890 1.0329 1.0329 1.0239 1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77910.48802190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72884076
PAW double counting = 82486.08842830 -82089.63076590
entropy T*S EENTRO = 0.01161434
eigenvalues EBANDS = -5288.28984225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09858818 eV
energy without entropy = -846.11020252 energy(sigma->0) = -846.10245962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.5226812E-02 (-0.7469020E-03)
number of electron 560.0000321 magnetization
augmentation part 41.6903967 magnetization
Broyden mixing:
rms(total) = 0.12424E-01 rms(broyden)= 0.12411E-01
rms(prec ) = 0.23468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
2.9398 2.5152 1.1485 1.1485 0.9075 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77932.59719580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88456883
PAW double counting = 82160.62965569 -81764.10179087
entropy T*S EENTRO = 0.01162755
eigenvalues EBANDS = -5266.40138523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09336136 eV
energy without entropy = -846.10498892 energy(sigma->0) = -846.09723722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.8637765E-04 (-0.4851648E-03)
number of electron 560.0000321 magnetization
augmentation part 41.6959559 magnetization
Broyden mixing:
rms(total) = 0.14760E-01 rms(broyden)= 0.14754E-01
rms(prec ) = 0.19819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
3.1568 2.5376 1.1715 1.1715 1.1463 1.1463 0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77949.45700820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96967487
PAW double counting = 82073.96716891 -81677.38909273
entropy T*S EENTRO = 0.01164217
eigenvalues EBANDS = -5249.67681848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09327499 eV
energy without entropy = -846.10491716 energy(sigma->0) = -846.09715571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3124189E-02 (-0.3398720E-03)
number of electron 560.0000321 magnetization
augmentation part 41.6939426 magnetization
Broyden mixing:
rms(total) = 0.10211E-01 rms(broyden)= 0.10201E-01
rms(prec ) = 0.13539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6405
3.6361 2.4452 2.4452 1.1375 1.1375 0.9728 0.9728 1.0087 1.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77960.29423589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01009581
PAW double counting = 82124.86474207 -81728.28617634
entropy T*S EENTRO = 0.01164714
eigenvalues EBANDS = -5238.88363042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09639918 eV
energy without entropy = -846.10804631 energy(sigma->0) = -846.10028156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5191362E-02 (-0.1488984E-03)
number of electron 560.0000320 magnetization
augmentation part 41.6929284 magnetization
Broyden mixing:
rms(total) = 0.42577E-02 rms(broyden)= 0.42513E-02
rms(prec ) = 0.58765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7498
5.1070 2.7831 2.4789 1.0834 1.0834 1.1065 1.1065 0.9190 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77972.26809698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04414067
PAW double counting = 82240.18871023 -81843.61736232
entropy T*S EENTRO = 0.01166650
eigenvalues EBANDS = -5226.94180710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10159054 eV
energy without entropy = -846.11325703 energy(sigma->0) = -846.10547937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2217067E-02 (-0.5821431E-04)
number of electron 560.0000320 magnetization
augmentation part 41.6904690 magnetization
Broyden mixing:
rms(total) = 0.38445E-02 rms(broyden)= 0.38427E-02
rms(prec ) = 0.44991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
5.4416 2.7609 2.4841 1.0889 1.0889 0.9276 0.9276 1.0222 1.0222 0.9749
0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77976.94394586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05490951
PAW double counting = 82239.60691460 -81843.04098673
entropy T*S EENTRO = 0.01167206
eigenvalues EBANDS = -5222.27352964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10380761 eV
energy without entropy = -846.11547966 energy(sigma->0) = -846.10769829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1014321E-02 (-0.1591361E-04)
number of electron 560.0000320 magnetization
augmentation part 41.6911878 magnetization
Broyden mixing:
rms(total) = 0.23944E-02 rms(broyden)= 0.23934E-02
rms(prec ) = 0.29337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7684
5.9037 2.7571 2.4594 1.5146 1.5146 1.1164 1.1164 0.9741 0.9441 0.9441
0.9879 0.9879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77977.71376736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04874976
PAW double counting = 82227.12335319 -81830.55600375
entropy T*S EENTRO = 0.01167136
eigenvalues EBANDS = -5221.49998360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10482193 eV
energy without entropy = -846.11649328 energy(sigma->0) = -846.10871238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1072279E-02 (-0.4417120E-05)
number of electron 560.0000320 magnetization
augmentation part 41.6912077 magnetization
Broyden mixing:
rms(total) = 0.11302E-02 rms(broyden)= 0.11296E-02
rms(prec ) = 0.15393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8836
7.1953 3.2167 2.5291 2.3678 0.9570 0.9570 1.1731 1.1731 1.0309 1.0309
0.9876 0.9876 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77978.48536468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04555632
PAW double counting = 82215.98051854 -81819.41476722
entropy T*S EENTRO = 0.01167203
eigenvalues EBANDS = -5220.72466765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10589421 eV
energy without entropy = -846.11756623 energy(sigma->0) = -846.10978488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.6175373E-03 (-0.3038908E-05)
number of electron 560.0000320 magnetization
augmentation part 41.6914023 magnetization
Broyden mixing:
rms(total) = 0.85475E-03 rms(broyden)= 0.85441E-03
rms(prec ) = 0.10075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
7.3754 3.2627 2.5204 2.4390 1.3164 1.3164 0.9885 0.9885 1.0608 1.0608
1.0835 1.0079 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77979.02902618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04165680
PAW double counting = 82212.10878797 -81815.54402443
entropy T*S EENTRO = 0.01167345
eigenvalues EBANDS = -5220.17673783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10651174 eV
energy without entropy = -846.11818519 energy(sigma->0) = -846.11040289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1331426E-03 (-0.3052971E-05)
number of electron 560.0000320 magnetization
augmentation part 41.6913497 magnetization
Broyden mixing:
rms(total) = 0.68144E-03 rms(broyden)= 0.68035E-03
rms(prec ) = 0.76967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8198
7.4841 3.3228 2.6221 2.4570 1.2098 1.2098 1.0984 1.0984 0.9806 0.9031
0.9031 1.0478 1.0478 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77979.05771328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04287157
PAW double counting = 82211.58727534 -81815.02196275
entropy T*S EENTRO = 0.01167434
eigenvalues EBANDS = -5220.14994856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10664489 eV
energy without entropy = -846.11831922 energy(sigma->0) = -846.11053633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5120682E-04 (-0.4237511E-06)
number of electron 560.0000320 magnetization
augmentation part 41.6914459 magnetization
Broyden mixing:
rms(total) = 0.39496E-03 rms(broyden)= 0.39483E-03
rms(prec ) = 0.46577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8626
7.6771 3.6568 2.7156 2.4473 1.5622 1.5622 1.1046 1.1046 0.9909 0.9909
1.0940 1.0940 1.0938 0.8683 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77979.05146427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04242218
PAW double counting = 82210.84792011 -81814.28199853
entropy T*S EENTRO = 0.01167418
eigenvalues EBANDS = -5220.15640823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10669609 eV
energy without entropy = -846.11837027 energy(sigma->0) = -846.11058748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5270178E-04 (-0.3628200E-06)
number of electron 560.0000320 magnetization
augmentation part 41.6914221 magnetization
Broyden mixing:
rms(total) = 0.20251E-03 rms(broyden)= 0.20226E-03
rms(prec ) = 0.24305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9059
8.1325 4.4795 2.8740 2.4894 1.8716 1.3254 1.3254 1.0269 1.0269 0.9785
0.9785 1.1312 1.0274 1.0274 0.9233 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77979.06818680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04323459
PAW double counting = 82211.54676107 -81814.98039301
entropy T*S EENTRO = 0.01167444
eigenvalues EBANDS = -5220.14099755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10674879 eV
energy without entropy = -846.11842324 energy(sigma->0) = -846.11064027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1295805E-04 (-0.1971232E-06)
number of electron 560.0000320 magnetization
augmentation part 41.6913706 magnetization
Broyden mixing:
rms(total) = 0.20121E-03 rms(broyden)= 0.20113E-03
rms(prec ) = 0.22129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8983
8.1510 4.7068 2.8879 2.5191 2.0330 1.3855 1.3855 1.1534 1.1534 0.9895
0.9895 1.0713 1.0713 1.0418 1.0418 0.8490 0.8702 0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77979.08069239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04379477
PAW double counting = 82211.80249857 -81815.23600558
entropy T*S EENTRO = 0.01167457
eigenvalues EBANDS = -5220.12919015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10676175 eV
energy without entropy = -846.11843632 energy(sigma->0) = -846.11065327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2931884E-05 (-0.1135174E-06)
number of electron 560.0000320 magnetization
augmentation part 41.6913706 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45997.76398747
-Hartree energ DENC = -77979.08038947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04385715
PAW double counting = 82212.24434577 -81815.67789104
entropy T*S EENTRO = 0.01167458
eigenvalues EBANDS = -5220.12952016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10676468 eV
energy without entropy = -846.11843927 energy(sigma->0) = -846.11065621
--------------------------------------------------------------------------------------------------------
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 -90.2169 2 -90.2463 3 -90.0508 4 -89.9890 5 -89.9529
6 -90.2123 7 -90.2442 8 -90.1040 9 -90.1910 10 -89.9553
11 -89.9680 12 -90.3224 13 -90.2020 14 -90.1455 15 -90.3457
16 -90.2257 17 -90.9577 18 -90.0020 19 -90.2335 20 -90.1820
21 -90.2654 22 -90.1358 23 -90.1220 24 -90.4347 25 -89.9865
26 -90.4152 27 -90.1798 28 -91.1021 29 -90.5654 30 -90.3844
31 -90.2904 32 -75.5006 33 -76.2086 34 -76.1201 35 -75.9041
36 -76.5131 37 -76.0095 38 -76.1136 39 -75.8206 40 -76.0747
41 -76.0803 42 -76.0822 43 -75.6414 44 -76.1205 45 -76.1662
46 -76.1257 47 -76.5116 48 -75.5259 49 -75.8893 50 -76.0744
51 -76.0540 52 -76.4960 53 -76.1146 54 -76.1291 55 -76.0774
56 -76.0661 57 -76.1583 58 -76.0658 59 -76.2253 60 -76.0503
61 -76.0124 62 -76.3155 63 -75.5306 64 -76.3702 65 -76.1034
66 -76.7205 67 -76.5592 68 -76.2931 69 -76.0823 70 -76.3953
71 -76.0844 72 -76.2044 73 -76.0666 74 -76.3562 75 -76.1864
76 -76.4229 77 -76.2109 78 -76.0889 79 -75.5539 80 -75.9771
81 -76.0639 82 -76.3289 83 -76.5558 84 -76.1073 85 -76.1255
86 -76.7356 87 -76.0657 88 -76.4040 89 -76.0529 90 -76.2996
91 -76.0979 92 -75.7366 93 -76.1139 94 -76.4410 95 -75.9825
96 -76.2565 97 -76.0505 98 -76.1775 99 -75.9319 100 -75.1749
101 -75.8442 102 -38.9881 103 -40.7352 104 -39.0268 105 -40.7106
106 -38.9996 107 -40.7703 108 -39.0313 109 -40.7703 110 -40.1949
111 -40.2034 112 -40.3171 113 -40.0519 114 -40.0464 115 -39.5825
116 -40.2168 117 -39.8645
E-fermi : -1.7764 XC(G=0): -6.1288 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7776 2.00000
3 -21.6736 2.00000
4 -21.5728 2.00000
5 -21.5221 2.00000
6 -21.4792 2.00000
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206 -4.1837 2.00000
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256 -3.0468 2.00000
257 -3.0403 2.00000
258 -3.0351 2.00000
259 -3.0140 2.00000
260 -2.9952 2.00000
261 -2.9709 2.00000
262 -2.9598 2.00000
263 -2.9444 2.00000
264 -2.9197 2.00000
265 -2.8457 2.00000
266 -2.8217 2.00000
267 -2.7779 2.00000
268 -2.7711 2.00000
269 -2.7383 2.00000
270 -2.7265 2.00000
271 -2.7064 2.00000
272 -2.6502 2.00000
273 -2.6300 2.00000
274 -2.6026 2.00000
275 -2.5868 2.00000
276 -2.5633 2.00000
277 -2.5283 2.00000
278 -2.4624 2.00001
279 -2.3730 2.00021
280 -1.9475 2.00577
281 2.6912 -0.00000
282 3.0834 -0.00000
283 3.6741 0.00000
284 4.1244 0.00000
285 4.3601 0.00000
286 4.3874 0.00000
287 4.4981 0.00000
288 4.6395 0.00000
289 4.6968 0.00000
290 4.8921 0.00000
291 4.9657 0.00000
292 5.0848 0.00000
293 5.1392 0.00000
294 5.2362 0.00000
295 5.2650 0.00000
296 5.3541 0.00000
297 5.3791 0.00000
298 5.4414 0.00000
299 5.5655 0.00000
300 5.5915 0.00000
301 5.6581 0.00000
302 5.7239 0.00000
303 5.8113 0.00000
304 5.8620 0.00000
305 5.8919 0.00000
306 5.9766 0.00000
307 6.0220 0.00000
308 6.0648 0.00000
309 6.1526 0.00000
310 6.2032 0.00000
311 6.2135 0.00000
312 6.2610 0.00000
313 6.3302 0.00000
314 6.3519 0.00000
315 6.3741 0.00000
316 6.4159 0.00000
317 6.4504 0.00000
318 6.4869 0.00000
319 6.4975 0.00000
320 6.5515 0.00000
321 6.5926 0.00000
322 6.6117 0.00000
323 6.6224 0.00000
324 6.6594 0.00000
325 6.7007 0.00000
326 6.7139 0.00000
327 6.7621 0.00000
328 6.7809 0.00000
329 6.8162 0.00000
330 6.8464 0.00000
331 6.8715 0.00000
332 6.8896 0.00000
333 6.9110 0.00000
334 6.9488 0.00000
335 6.9958 0.00000
336 6.9997 0.00000
337 7.0394 0.00000
338 7.0741 0.00000
339 7.1056 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7613 2.00000
3 -21.6809 2.00000
4 -21.6147 2.00000
5 -21.5206 2.00000
6 -21.4977 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.199 26.792 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.792 37.391 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.985 -0.000
-0.001 -0.002 0.000 -0.000 4.282 0.000 -0.000 7.985
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-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.902
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.011 0.074 -0.081 -0.006 -0.033
-7.077 3.881 -0.116 -0.006 -0.041 0.046 0.004 0.019
0.198 -0.116 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.041 -0.118 0.021 5.975 0.046 -0.009 -1.965
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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 57454.96469 57318.66752-68776.05657 -16.57251 334.03283 -104.42190
Hartree 67514.21475 67092.56264-56627.67207 24.29986 332.17499 -15.44100
E(xc) -2611.01025 -2609.50683 -2610.57406 0.74596 -0.16841 -0.27665
Local ************************117514.16865 15.39180 -670.90395 79.25230
n-local -804.49117 -796.08872 -781.90778 -9.82659 -1.16170 -4.04302
augment 336.92574 331.80967 329.08439 -0.23320 0.43636 3.01885
Kinetic 10553.71859 10471.25126 10426.66683 -5.05364 6.26069 45.59921
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4905819 -25.6091719 -42.6934135 8.7516818 0.6708147 3.6877986
in kB -11.8772037 -18.4447919 -30.7495740 6.3033257 0.4831486 2.6561061
external PRESSURE = -20.3571898 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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0.152E+03 -.120E+03 -.869E+03 -.181E+03 0.125E+03 0.853E+03 0.288E+02 -.546E+01 0.151E+02 -.137E-03 -.475E-03 0.246E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.428E-04 0.935E-04 0.150E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.904E-04 -.127E-03 0.734E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.465E-04 0.107E-03 0.771E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.866E-04 0.527E-04 0.764E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.571E-04 0.104E-03 0.554E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.427E-05 -.119E-03 0.788E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.463E-04 0.964E-04 0.123E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.187E-04 0.424E-04 0.971E-04
-.310E+02 0.437E+02 -.303E+02 0.364E+02 -.472E+02 0.260E+02 -.542E+01 0.353E+01 0.425E+01 0.113E-03 -.645E-04 0.272E-04
0.468E+02 0.546E+02 -.939E+02 -.527E+02 -.593E+02 0.905E+02 0.582E+01 0.465E+01 0.344E+01 0.211E-04 0.118E-03 0.122E-03
0.495E+02 -.753E+02 -.144E+03 -.545E+02 0.816E+02 0.143E+03 0.517E+01 -.631E+01 0.645E+00 0.845E-04 -.576E-04 0.647E-04
-.248E+02 0.753E+02 -.160E+03 0.272E+02 -.831E+02 0.161E+03 -.243E+01 0.775E+01 -.364E+00 -.861E-04 0.519E-04 0.163E-03
0.333E+02 -.276E+01 -.195E+03 -.378E+02 0.141E-01 0.202E+03 0.458E+01 0.270E+01 -.629E+01 -.403E-04 -.272E-04 0.114E-03
-.859E+02 -.396E+02 -.147E+03 0.933E+02 0.436E+02 0.146E+03 -.727E+01 -.406E+01 0.295E+00 0.144E-03 -.240E-04 0.275E-04
-.171E+02 -.257E+02 -.196E+03 0.212E+02 0.266E+02 0.205E+03 -.357E+01 -.926E+00 -.821E+01 0.829E-05 -.800E-04 -.375E-04
0.520E+02 -.642E+02 -.191E+03 -.541E+02 0.672E+02 0.197E+03 0.176E+01 -.288E+01 -.655E+01 0.149E-07 -.631E-04 0.192E-04
-----------------------------------------------------------------------------------------------
-.104E+03 -.764E+02 0.620E+02 -.497E-13 -.171E-12 0.259E-11 0.104E+03 0.764E+02 -.620E+02 0.182E-02 -.393E-02 0.343E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.005288 0.100101 0.130833
3.60745 1.20693 7.19747 -0.068353 -0.053947 0.004367
2.95315 0.87079 14.27660 0.045353 -0.030485 0.010492
0.94443 3.87244 3.50819 -0.011832 -0.033760 0.051814
0.87618 3.72096 10.83849 -0.185670 0.432191 -0.582575
3.39064 3.61268 5.35788 -0.004744 0.016634 -0.003026
3.33460 3.38724 12.57456 0.203042 -0.106972 -0.266101
1.22142 6.14950 8.95038 -0.104353 -0.208919 0.274253
3.66488 6.08197 7.18600 -0.017219 0.005006 0.121442
3.14195 5.77487 14.40703 0.050418 0.150074 0.329943
1.07195 8.73013 3.43572 0.003456 -0.001854 0.048952
0.82611 8.53496 10.86184 0.375388 -0.182810 0.075241
3.47007 8.49364 5.35472 -0.006129 -0.040986 -0.005983
3.34037 8.19153 12.63544 0.073033 0.070319 -0.175636
6.05402 1.68671 9.06180 0.025927 -0.032259 -0.127062
8.43817 0.96283 7.22206 0.068793 -0.018522 -0.028476
7.89989 1.20872 14.46708 -0.131522 -0.009945 0.034336
5.77992 3.59475 3.48153 0.051866 -0.013866 0.063661
5.81259 4.13731 10.80144 -0.259546 0.809169 -0.134629
8.21829 3.38571 5.37797 0.023800 0.041697 -0.005271
8.13542 3.44467 12.55886 -0.022030 -0.003004 0.007434
6.12592 6.61369 9.02469 -0.060323 -0.058919 0.192895
8.50051 5.89070 7.14882 0.057495 0.032115 0.101416
7.91141 6.41411 15.30540 -0.059863 0.035862 0.095726
5.85112 8.47203 3.45956 0.038235 0.000399 0.079473
5.71534 9.01134 10.85393 0.338694 -0.681172 0.607538
8.31669 8.28469 5.30648 -0.001175 0.006203 -0.030405
8.15725 8.33960 12.77475 -0.067259 -0.062520 0.109977
9.38579 3.77209 15.24613 -0.058606 0.158036 0.101663
5.24495 2.21584 15.26503 0.066670 0.020430 0.153576
5.63928 5.00784 16.78134 -0.192151 0.203497 0.465493
0.66226 0.16681 2.42295 -0.010054 -0.011263 -0.011021
0.75887 0.29854 10.27441 -0.104360 -0.003129 -0.062236
2.90234 2.36454 6.28998 0.000544 0.026194 -0.001970
2.94355 1.83050 12.94851 -0.042428 -0.097666 -0.032249
1.46938 2.63659 2.52250 0.010004 0.029742 -0.018336
1.48663 2.71351 9.72389 -0.027052 -0.186020 -0.121611
4.03951 4.78911 6.27773 0.019722 -0.093713 -0.045925
3.46237 4.27807 13.93092 -0.063892 -0.074790 0.062002
4.49760 3.02877 4.31449 0.042404 -0.020488 -0.027584
4.33448 3.67200 11.26242 -0.467595 -0.666918 1.213953
2.13493 4.26225 4.55615 -0.054987 0.022142 -0.017914
1.90540 3.96918 12.02987 -0.045953 0.022565 0.042033
2.56977 0.70314 8.34894 0.037076 -0.005367 -0.049298
1.47201 0.70205 14.93400 -0.058607 0.013716 0.020766
0.10127 1.42851 7.87645 -0.045682 0.019635 -0.057870
8.73574 2.25075 15.42817 0.089701 -0.002737 -0.003787
0.45962 5.08884 2.57202 -0.005604 -0.000279 -0.003677
0.65559 5.15467 10.10537 -0.260401 0.172844 -0.463541
2.96912 7.25033 6.28584 -0.017081 0.068032 -0.047061
3.68398 6.71850 13.19943 0.001340 -0.000273 -0.186815
1.58035 7.44972 2.50044 0.007531 -0.014004 -0.014991
1.36834 7.60243 9.65692 -0.037102 0.115809 0.000146
4.07443 9.68731 6.28742 0.019413 -0.048093 -0.015969
3.65165 9.21002 13.85912 -0.003309 0.033951 0.046939
4.60886 7.90561 4.34981 0.031413 0.003530 -0.012879
4.25067 8.49844 11.33230 0.241977 0.092866 -0.217654
2.24022 9.12930 4.50392 -0.040108 0.024892 -0.013317
1.79305 8.41781 12.17577 -0.128838 0.040071 -0.070636
2.66471 5.64461 8.39878 0.066951 0.023552 -0.099634
0.24468 6.27738 7.66230 -0.024773 0.060883 -0.105517
8.95725 5.23585 15.91143 0.033612 0.182385 -0.054640
5.40179 9.64412 2.45033 0.005099 -0.012997 -0.020456
5.57307 0.80063 10.34514 0.087386 -0.038505 0.209749
7.93010 1.91788 6.01076 -0.027770 0.041252 0.002368
7.62335 1.95938 13.03071 -0.004183 0.001965 0.019657
6.30340 2.32626 2.53849 -0.015322 0.014463 -0.015075
6.38445 3.18246 9.61212 0.079670 -0.086093 0.135554
8.53081 4.35370 6.64493 -0.009908 -0.107534 -0.073646
8.96367 4.17902 13.72463 0.016570 0.009030 -0.008306
9.46665 3.22759 4.35691 0.072263 -0.025916 -0.038510
9.18737 3.20005 11.41404 1.180569 -0.342986 -1.830477
6.94432 3.96806 4.55966 -0.063636 0.016364 -0.024623
6.85070 4.25657 12.05066 -0.014988 0.042734 -0.028412
7.35881 0.96868 8.43178 -0.068155 0.019668 0.037869
6.48666 1.07516 15.30300 -0.208171 0.043342 -0.044364
4.91743 1.83061 7.91856 0.045090 0.006765 0.040158
3.82213 1.46577 15.53353 0.034280 0.059337 -0.161520
5.36508 4.78358 2.47861 -0.008421 0.010039 -0.040479
5.69316 5.66081 10.26478 -0.191983 0.083315 -0.376688
8.01512 6.79763 5.89224 -0.031883 0.056694 -0.035619
8.07306 6.99369 13.73871 0.036274 0.010238 0.186583
6.34351 7.18914 2.52059 0.008063 0.007545 -0.018243
6.28342 8.11344 9.62901 -0.009208 0.095969 -0.116070
8.63301 9.22321 6.59846 0.009221 -0.044168 -0.018422
8.58662 9.53653 13.93191 -0.016687 0.014792 -0.001447
9.56397 8.15141 4.28599 0.080736 -0.023215 -0.025813
9.09184 8.09275 11.38789 -0.855892 0.334537 1.949150
7.04670 8.88143 4.49138 -0.079570 0.045324 -0.042618
6.72127 8.83568 12.16284 -0.028363 0.045680 -0.024864
7.52852 6.07982 8.43060 -0.000929 -0.014370 -0.050446
6.43918 5.75150 15.50031 -0.052361 -0.041522 0.217145
5.03364 6.65883 7.83177 -0.022729 0.016782 -0.090580
4.00252 5.85594 15.81242 0.025681 -0.097272 -0.221319
5.29967 3.45482 16.29333 0.132490 0.093444 0.062267
5.26735 2.68121 13.67045 0.025674 -0.091098 0.158746
8.11878 7.63126 16.39826 0.049906 0.033882 -0.161828
1.16726 3.58204 15.76672 0.053687 0.044730 -0.023992
1.64574 6.32176 14.71868 -0.283124 0.114165 -0.071674
6.79083 4.70065 17.97430 0.136496 0.042292 -0.244750
4.57283 5.79211 17.94458 0.181992 -0.599759 -1.305652
0.96997 1.11061 2.51920 0.001828 -0.015778 -0.006244
1.91101 2.92067 1.70578 0.005967 -0.015778 0.006987
0.89969 5.98315 2.57297 0.006753 0.002814 -0.000452
2.01151 7.69841 1.66639 -0.001994 -0.011126 0.024307
5.73694 0.83651 2.53741 0.005033 -0.011039 -0.021366
6.67964 2.59178 1.68331 0.003198 -0.010860 0.008767
5.73957 5.70577 2.54378 0.014161 0.013010 -0.001284
6.73312 7.44186 1.66745 0.008803 -0.017663 0.018114
5.96794 2.21846 13.15327 -0.078756 0.071858 0.027407
0.79453 0.14955 14.50149 -0.074829 -0.035271 -0.007154
7.49073 8.36992 16.29356 0.125938 -0.033693 0.093111
1.43907 2.64113 15.79624 0.029485 0.003304 0.014432
1.12425 5.98385 15.46913 0.064942 -0.043958 0.023065
7.62750 5.18701 17.91703 0.108686 -0.050403 -0.057975
4.96184 5.88557 18.80714 0.574944 -0.028419 0.919400
3.74876 6.24980 16.69412 -0.402568 0.134228 -0.275528
-----------------------------------------------------------------------------------
total drift: 0.063929 0.014019 0.039105
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1067646838 eV
energy without entropy= -846.1184392669 energy(sigma->0) = -846.11065621
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.934 0.480 2.021
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.994 0.513 2.135
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.625 0.994 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.930 0.455 2.003
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.518 2.116
28 0.598 0.886 0.427 1.912
29 0.624 0.962 0.480 2.065
30 0.621 0.959 0.481 2.061
31 0.592 0.869 0.416 1.877
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.982 0.006 4.223
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.010 0.006 4.253
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.009 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.237 2.966 0.006 4.208
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.996 0.006 4.239
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.950 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.240 2.950 0.006 4.196
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.959 0.004 4.192
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.006 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.982 0.004 4.216
91 1.231 3.007 0.005 4.244
92 1.240 2.968 0.006 4.213
93 1.231 3.007 0.005 4.242
94 1.235 2.998 0.008 4.242
95 1.227 2.992 0.004 4.223
96 1.246 2.976 0.010 4.232
97 1.245 2.947 0.011 4.203
98 1.245 2.958 0.011 4.214
99 1.241 2.970 0.010 4.221
100 1.244 2.948 0.010 4.203
101 1.245 2.948 0.011 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.149 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.161 0.006 0.000 0.168
117 0.138 0.006 0.000 0.144
--------------------------------------------------
tot 108.09 239.24 16.06 363.39
total amount of memory used by VASP MPI-rank0 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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): 1055.652
User time (sec): 867.566
System time (sec): 188.085
Elapsed time (sec): 1055.828
Maximum memory used (kb): 945108.
Average memory used (kb): N/A
Minor page faults: 319384
Major page faults: 0
Voluntary context switches: 22141