./iterations/neb0_image06_iter11_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 2025.06.30 22:52:51
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 0.304 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 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 43 1.64 35 1.65 39 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.323 0.595 0.617- 39 1.62 99 1.64 51 1.65 94 1.70
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 0.840 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 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 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.657 0.652- 97 1.64 92 1.64 82 1.66 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.214 0.650- 78 1.62 95 1.63 96 1.65 76 1.66
31 0.583 0.507 0.711- 95 1.69 92 1.71 100 1.71 94 2.19
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 0.304 0.187 0.552- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.357 0.440 0.596- 10 1.62 7 1.65
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.376 0.687 0.562- 14 1.62 10 1.65
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 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.866 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 0.927 0.541 0.678- 29 1.67 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.919 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.515- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.66
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.62 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 0.831 0.718 0.586- 28 1.65 24 1.66
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.670 0.576 0.655- 24 1.64 31 1.71
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.400 0.617 0.681- 117 1.12 10 1.70 31 2.19
95 0.565 0.339 0.696- 30 1.63 31 1.69
96 0.543 0.271 0.584- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.164 0.647 0.625- 114 0.98 10 1.64
100 0.700 0.474 0.763- 115 0.98 31 1.71
101 0.462 0.621 0.777- 116 0.90
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.615 0.229 0.561- 96 0.98
111 0.082 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.116 0.614 0.659- 99 0.98
115 0.788 0.520 0.769- 100 0.98
116 0.511 0.595 0.808- 101 0.90
117 0.370 0.675 0.720- 94 1.12
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
0.303502450 0.088738780 0.609141880
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342537560 0.347957370 0.536707860
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323097960 0.595393150 0.616774170
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342383630 0.840363590 0.538915490
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813425360 0.121665150 0.616727890
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834961970 0.353111210 0.536056640
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.817808110 0.656985060 0.651661110
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838074860 0.855982270 0.544832920
0.964857240 0.387379370 0.650643720
0.543633930 0.214002120 0.650398240
0.582523610 0.507398830 0.710966200
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303518300 0.187400130 0.552448310
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356560540 0.440268580 0.595582470
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194987560 0.406569770 0.513913270
0.263719420 0.072158670 0.356370560
0.151450330 0.072482890 0.637302180
0.010392970 0.146599630 0.336202620
0.896383950 0.230547040 0.658066960
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376472400 0.687187620 0.562104260
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374367250 0.943810570 0.591656500
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183669140 0.865610750 0.519630580
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927030220 0.540577610 0.678410130
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783155630 0.200346740 0.555916620
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918901600 0.428729570 0.585962510
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702715200 0.436232290 0.514538930
0.755190000 0.099409530 0.359906590
0.668175970 0.097038780 0.651065660
0.504645980 0.187864810 0.338000330
0.393383650 0.148981330 0.662551990
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.831361020 0.718487910 0.585742680
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886112280 0.978013740 0.593485720
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690169240 0.907341630 0.519259100
0.772605710 0.623934630 0.359856240
0.669737020 0.576354350 0.654573710
0.516571310 0.683355240 0.334295690
0.399691990 0.616969210 0.681241830
0.564839210 0.338716110 0.695750380
0.542590500 0.271279840 0.584266740
0.829643270 0.780095310 0.698863450
0.121217060 0.365733910 0.672941570
0.164137670 0.647199530 0.624945330
0.700415550 0.474428100 0.763463360
0.462189270 0.620556420 0.777169430
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
0.614512600 0.229102870 0.560835890
0.081691790 0.015436270 0.618928290
0.768362800 0.858050380 0.694995970
0.147837750 0.268961040 0.674297150
0.116246440 0.614015550 0.658928280
0.788478610 0.519792310 0.769457410
0.510616880 0.594638260 0.808263430
0.369992160 0.675457360 0.720325930
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
0.30350245 0.08873878 0.60914188
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34253756 0.34795737 0.53670786
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32309796 0.59539315 0.61677417
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34238363 0.84036359 0.53891549
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81342536 0.12166515 0.61672789
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83496197 0.35311121 0.53605664
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81780811 0.65698506 0.65166111
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83807486 0.85598227 0.54483292
0.96485724 0.38737937 0.65064372
0.54363393 0.21400212 0.65039824
0.58252361 0.50739883 0.71096620
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30351830 0.18740013 0.55244831
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35656054 0.44026858 0.59558247
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19498756 0.40656977 0.51391327
0.26371942 0.07215867 0.35637056
0.15145033 0.07248289 0.63730218
0.01039297 0.14659963 0.33620262
0.89638395 0.23054704 0.65806696
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37647240 0.68718762 0.56210426
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37436725 0.94381057 0.59165650
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18366914 0.86561075 0.51963058
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92703022 0.54057761 0.67841013
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78315563 0.20034674 0.55591662
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91890160 0.42872957 0.58596251
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70271520 0.43623229 0.51453893
0.75519000 0.09940953 0.35990659
0.66817597 0.09703878 0.65106566
0.50464598 0.18786481 0.33800033
0.39338365 0.14898133 0.66255199
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83136102 0.71848791 0.58574268
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88611228 0.97801374 0.59348572
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69016924 0.90734163 0.51925910
0.77260571 0.62393463 0.35985624
0.66973702 0.57635435 0.65457371
0.51657131 0.68335524 0.33429569
0.39969199 0.61696921 0.68124183
0.56483921 0.33871611 0.69575038
0.54259050 0.27127984 0.58426674
0.82964327 0.78009531 0.69886345
0.12121706 0.36573391 0.67294157
0.16413767 0.64719953 0.62494533
0.70041555 0.47442810 0.76346336
0.46218927 0.62055642 0.77716943
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
0.61451260 0.22910287 0.56083589
0.08169179 0.01543627 0.61892829
0.76836280 0.85805038 0.69499597
0.14783775 0.26896104 0.67429715
0.11624644 0.61401555 0.65892828
0.78847861 0.51979231 0.76945741
0.51061688 0.59463826 0.80826343
0.36999216 0.67545736 0.72032593
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95742499 0.86469907 14.27078104
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33779560 3.39060796 12.57382000
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14836991 5.80170138 14.44958789
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33629565 8.18877174 12.62553965
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92627700 1.18554415 14.44850365
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13613662 3.44082863 12.55856342
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.96898392 6.40187266 15.26690795
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16646962 8.34096515 12.76417130
9.40187770 3.77474854 15.24307287
5.29734298 2.08530514 15.23732184
5.67629646 4.94425657 16.65628862
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95757944 1.82608683 12.94258222
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47444000 4.29011793 13.95311552
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90002118 3.96174594 12.03979564
2.56976642 0.70313717 8.34893544
1.47578048 0.70629647 14.93051154
0.10127243 1.42851371 7.87644740
8.73465205 2.24652413 15.41698216
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66846754 6.69617607 13.16879873
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64795428 9.19679221 13.86113915
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78973087 8.43478814 12.17373895
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.03327911 5.26756122 15.89357543
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63131907 1.95224275 13.02383668
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95407124 4.17767812 13.72774218
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84748178 4.25078703 12.05445340
7.35881302 0.96867827 8.43177642
6.51092047 0.94557692 15.25295794
4.91743192 1.83061483 7.91856357
3.83325617 1.45172175 15.52205601
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.10104781 7.00117611 13.72259207
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63456161 9.53007885 13.90399353
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72522993 8.84142719 12.16503603
7.52851727 6.07981869 8.43059684
6.52613184 5.61618122 15.33514341
5.03363615 6.65883213 7.83177245
3.89472665 6.01194541 15.95991560
5.50397401 3.30055816 16.29981726
5.28717546 2.64343757 13.68801422
8.08430951 7.60149833 16.37274927
1.18117782 3.56382825 15.76545976
1.59940998 6.30651932 14.64101921
6.82507325 4.62297922 17.88617529
4.50372015 6.04690033 18.20727671
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
5.98800742 2.23245168 13.13908376
0.79603094 0.15041595 14.50005392
7.48717300 8.36111748 16.28214319
1.44057834 2.62084244 15.79721786
1.13274251 5.98316400 15.43716089
7.68318789 5.06502260 18.02660198
4.97561428 5.79434549 18.93573699
3.60532200 6.58187266 16.87556538
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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) : 0.4225914E+04 (-0.2384983E+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 = 45917.91049451
-Hartree energ DENC = -76044.71649630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95697207
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02259876
eigenvalues EBANDS = -1919.31915792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.91432753 eV
energy without entropy = 4225.89172877 energy(sigma->0) = 4225.90679461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4652110E+04 (-0.4555885E+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 = 45917.91049451
-Hartree energ DENC = -76044.71649630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95697207
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02330223
eigenvalues EBANDS = -6571.42999326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.19580433 eV
energy without entropy = -426.21910657 energy(sigma->0) = -426.20357174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139910E+03 (-0.5116516E+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 = 45917.91049451
-Hartree energ DENC = -76044.71649630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95697207
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01750823
eigenvalues EBANDS = -7085.41517619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.18678127 eV
energy without entropy = -940.20428950 energy(sigma->0) = -940.19261735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1233706E+02 (-0.1229163E+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 = 45917.91049451
-Hartree energ DENC = -76044.71649630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95697207
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01711303
eigenvalues EBANDS = -7097.75184071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.52384099 eV
energy without entropy = -952.54095402 energy(sigma->0) = -952.52954533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4004803E+00 (-0.3999828E+00)
number of electron 560.0000337 magnetization
augmentation part 51.8700249 magnetization
Broyden mixing:
rms(total) = 0.80905E+01 rms(broyden)= 0.80848E+01
rms(prec ) = 0.84047E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -76044.71649630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.95697207
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01700501
eigenvalues EBANDS = -7098.15221295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.92432125 eV
energy without entropy = -952.94132626 energy(sigma->0) = -952.92998958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1081953E+03 (-0.4722929E+02)
number of electron 560.0000295 magnetization
augmentation part 42.1465989 magnetization
Broyden mixing:
rms(total) = 0.37436E+01 rms(broyden)= 0.37412E+01
rms(prec ) = 0.37763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
1.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77350.19437522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.77530963
PAW double counting = 45667.83043777 -45271.08383116
entropy T*S EENTRO = 0.01160132
eigenvalues EBANDS = -5744.69586590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.72905804 eV
energy without entropy = -844.74065936 energy(sigma->0) = -844.73292515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4333411E+00 (-0.1442018E+01)
number of electron 560.0000292 magnetization
augmentation part 41.5203355 magnetization
Broyden mixing:
rms(total) = 0.14610E+01 rms(broyden)= 0.14608E+01
rms(prec ) = 0.14891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
1.2705 1.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77552.70279016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.34146321
PAW double counting = 64845.10540317 -64447.88547245
entropy T*S EENTRO = 0.01212668
eigenvalues EBANDS = -5552.79411291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.29571696 eV
energy without entropy = -844.30784364 energy(sigma->0) = -844.29975918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3332562E+00 (-0.9398645E-01)
number of electron 560.0000293 magnetization
augmentation part 41.7092408 magnetization
Broyden mixing:
rms(total) = 0.60109E+00 rms(broyden)= 0.60108E+00
rms(prec ) = 0.61834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
1.0812 1.0812 2.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77652.59935430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.35429561
PAW double counting = 74706.69602879 -74309.55647519
entropy T*S EENTRO = 0.01166249
eigenvalues EBANDS = -5456.49628370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.96246079 eV
energy without entropy = -843.97412328 energy(sigma->0) = -843.96634829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.4333455E-01 (-0.4167085E-01)
number of electron 560.0000293 magnetization
augmentation part 41.6474509 magnetization
Broyden mixing:
rms(total) = 0.88155E-01 rms(broyden)= 0.88112E-01
rms(prec ) = 0.99312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.5075 1.0348 1.0348 1.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77778.08680663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.10784969
PAW double counting = 82497.25914480 -82100.64968168
entropy T*S EENTRO = 0.01162918
eigenvalues EBANDS = -5336.18892711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.91912624 eV
energy without entropy = -843.93075542 energy(sigma->0) = -843.92300263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.7027566E-03 (-0.7054351E-02)
number of electron 560.0000293 magnetization
augmentation part 41.6038098 magnetization
Broyden mixing:
rms(total) = 0.57528E-01 rms(broyden)= 0.57493E-01
rms(prec ) = 0.66657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
2.5566 1.6726 1.0202 1.0202 0.7081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77803.42294301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.68655738
PAW double counting = 82040.94880385 -81644.31702858
entropy T*S EENTRO = 0.01173076
eigenvalues EBANDS = -5311.45461492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.91982900 eV
energy without entropy = -843.93155976 energy(sigma->0) = -843.92373925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3069225E-02 (-0.7409464E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6151500 magnetization
Broyden mixing:
rms(total) = 0.32849E-01 rms(broyden)= 0.32846E-01
rms(prec ) = 0.42551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.4898 2.2576 1.0230 1.0230 1.0143 1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77816.40654568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.83577331
PAW double counting = 81863.58955274 -81466.87810447
entropy T*S EENTRO = 0.01169475
eigenvalues EBANDS = -5298.69679593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.91675977 eV
energy without entropy = -843.92845452 energy(sigma->0) = -843.92065802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.2583172E-02 (-0.6960462E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6155803 magnetization
Broyden mixing:
rms(total) = 0.12153E-01 rms(broyden)= 0.12140E-01
rms(prec ) = 0.22164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
2.9025 2.5099 1.1345 1.1345 0.8966 0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77834.76713748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.97654941
PAW double counting = 81543.85455332 -81147.07812148
entropy T*S EENTRO = 0.01168134
eigenvalues EBANDS = -5280.53936722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.91417660 eV
energy without entropy = -843.92585794 energy(sigma->0) = -843.91807038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6784956E-03 (-0.3566603E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6203032 magnetization
Broyden mixing:
rms(total) = 0.12948E-01 rms(broyden)= 0.12943E-01
rms(prec ) = 0.18054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
2.9993 2.5389 1.1106 1.1106 1.1411 1.1411 0.9058 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77848.89072189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.06059100
PAW double counting = 81454.21567390 -81057.39289928
entropy T*S EENTRO = 0.01169360
eigenvalues EBANDS = -5266.54685793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.91485510 eV
energy without entropy = -843.92654870 energy(sigma->0) = -843.91875296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2840520E-02 (-0.2443215E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6190168 magnetization
Broyden mixing:
rms(total) = 0.86984E-02 rms(broyden)= 0.86903E-02
rms(prec ) = 0.12444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
3.4199 2.4964 1.9229 1.0509 1.0509 1.0357 0.9357 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77857.45169565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09297197
PAW double counting = 81499.19549314 -81102.37185873
entropy T*S EENTRO = 0.01169788
eigenvalues EBANDS = -5258.02196974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.91769562 eV
energy without entropy = -843.92939350 energy(sigma->0) = -843.92159491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4001716E-02 (-0.8055003E-04)
number of electron 560.0000293 magnetization
augmentation part 41.6190840 magnetization
Broyden mixing:
rms(total) = 0.39431E-02 rms(broyden)= 0.39388E-02
rms(prec ) = 0.62660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
4.8051 2.7935 2.4967 1.0655 1.0655 1.0897 1.0897 0.8870 0.8870 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77867.25010422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12666561
PAW double counting = 81560.06549763 -81163.23908706
entropy T*S EENTRO = 0.01170586
eigenvalues EBANDS = -5248.26404066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.92169733 eV
energy without entropy = -843.93340319 energy(sigma->0) = -843.92559928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3150460E-02 (-0.7669773E-04)
number of electron 560.0000293 magnetization
augmentation part 41.6168183 magnetization
Broyden mixing:
rms(total) = 0.36451E-02 rms(broyden)= 0.36426E-02
rms(prec ) = 0.43187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7053
5.4387 2.7782 2.4575 1.0270 1.0270 1.2748 0.9599 0.9599 1.0017 1.0017
0.8314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77873.74992646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14260315
PAW double counting = 81602.90351345 -81206.08573808
entropy T*S EENTRO = 0.01170054
eigenvalues EBANDS = -5241.77466589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.92484779 eV
energy without entropy = -843.93654833 energy(sigma->0) = -843.92874797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1082239E-02 (-0.2135144E-04)
number of electron 560.0000293 magnetization
augmentation part 41.6165920 magnetization
Broyden mixing:
rms(total) = 0.22214E-02 rms(broyden)= 0.22198E-02
rms(prec ) = 0.27422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6647
5.6324 2.7799 2.4621 1.3943 1.0086 1.0086 0.9805 0.9805 0.9869 0.9869
0.8778 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77874.94895507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.14035307
PAW double counting = 81580.37338753 -81183.55540487
entropy T*S EENTRO = 0.01170077
eigenvalues EBANDS = -5240.57467696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.92593003 eV
energy without entropy = -843.93763080 energy(sigma->0) = -843.92983029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.5998038E-03 (-0.3059481E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6168711 magnetization
Broyden mixing:
rms(total) = 0.14570E-02 rms(broyden)= 0.14567E-02
rms(prec ) = 0.18734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8264
6.9444 2.9877 2.5482 2.2876 0.9560 0.9560 1.1286 1.1286 1.0108 1.0108
0.8817 0.9516 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77875.46010674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13708629
PAW double counting = 81576.00172639 -81179.18398005
entropy T*S EENTRO = 0.01170291
eigenvalues EBANDS = -5240.06062415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.92652983 eV
energy without entropy = -843.93823274 energy(sigma->0) = -843.93043080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.7102095E-03 (-0.4308825E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6171956 magnetization
Broyden mixing:
rms(total) = 0.66864E-03 rms(broyden)= 0.66780E-03
rms(prec ) = 0.86391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8289
7.1668 3.3702 2.5596 2.3818 1.3638 0.9748 0.9748 1.0726 1.0726 0.9269
0.8865 0.8865 0.9838 0.9838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77876.13735162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13273168
PAW double counting = 81571.33947395 -81174.52244300
entropy T*S EENTRO = 0.01170373
eigenvalues EBANDS = -5239.37902029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.92724004 eV
energy without entropy = -843.93894377 energy(sigma->0) = -843.93114129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.1592624E-03 (-0.2446344E-05)
number of electron 560.0000293 magnetization
augmentation part 41.6172057 magnetization
Broyden mixing:
rms(total) = 0.49356E-03 rms(broyden)= 0.49271E-03
rms(prec ) = 0.59412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8302
7.6005 3.6202 2.7112 2.4425 1.4425 1.1325 1.1325 0.9468 0.9468 1.0147
1.0147 0.9109 0.9109 0.8129 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77876.28179935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13346142
PAW double counting = 81571.13204337 -81174.31536652
entropy T*S EENTRO = 0.01170307
eigenvalues EBANDS = -5239.23510680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.92739931 eV
energy without entropy = -843.93910237 energy(sigma->0) = -843.93130033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6750513E-04 (-0.4982624E-06)
number of electron 560.0000293 magnetization
augmentation part 41.6171795 magnetization
Broyden mixing:
rms(total) = 0.45194E-03 rms(broyden)= 0.45186E-03
rms(prec ) = 0.50316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8320
7.6389 3.7712 2.7727 2.4484 1.7671 1.2222 1.2222 0.9746 0.9746 0.9303
0.9303 1.0585 1.0585 0.8242 0.8592 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77876.31486427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13433080
PAW double counting = 81570.29005216 -81173.47287271
entropy T*S EENTRO = 0.01170294
eigenvalues EBANDS = -5239.20348124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.92746681 eV
energy without entropy = -843.93916975 energy(sigma->0) = -843.93136779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2884636E-04 (-0.3292302E-06)
number of electron 560.0000293 magnetization
augmentation part 41.6171535 magnetization
Broyden mixing:
rms(total) = 0.23643E-03 rms(broyden)= 0.23628E-03
rms(prec ) = 0.26929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8604
7.7761 4.1824 2.8933 2.4624 2.0753 1.4163 0.9690 0.9690 1.1146 1.1146
1.0836 1.0836 0.9288 0.9288 0.9326 0.8481 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77876.30796863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13487334
PAW double counting = 81571.23797303 -81174.42029211
entropy T*S EENTRO = 0.01170297
eigenvalues EBANDS = -5239.21144977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.92749566 eV
energy without entropy = -843.93919863 energy(sigma->0) = -843.93139665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1087626E-04 (-0.1504879E-06)
number of electron 560.0000293 magnetization
augmentation part 41.6171398 magnetization
Broyden mixing:
rms(total) = 0.15528E-03 rms(broyden)= 0.15518E-03
rms(prec ) = 0.17407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8724
7.9142 4.5764 2.9097 2.5252 2.0290 2.0290 0.9891 0.9891 1.1575 1.1575
1.0756 1.0756 0.8959 0.8959 0.9204 0.8800 0.8800 0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77876.31952850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13531667
PAW double counting = 81571.61253160 -81174.79471881
entropy T*S EENTRO = 0.01170341
eigenvalues EBANDS = -5239.20047641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.92750653 eV
energy without entropy = -843.93920994 energy(sigma->0) = -843.93140767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2786343E-05 (-0.6525615E-07)
number of electron 560.0000293 magnetization
augmentation part 41.6171398 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45917.91049451
-Hartree energ DENC = -77876.33293261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.13544290
PAW double counting = 81571.54354695 -81174.72580930
entropy T*S EENTRO = 0.01170343
eigenvalues EBANDS = -5239.18712620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.92750932 eV
energy without entropy = -843.93921275 energy(sigma->0) = -843.93141046
--------------------------------------------------------------------------------------------------------
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 -90.2797 2 -90.2911 3 -90.2002 4 -89.9839 5 -90.0596
6 -90.2323 7 -90.4618 8 -90.1748 9 -90.2380 10 -90.2877
11 -89.9601 12 -90.3860 13 -90.2210 14 -90.2472 15 -90.4189
16 -90.2696 17 -91.0846 18 -89.9955 19 -90.3449 20 -90.2022
21 -90.3537 22 -90.2117 23 -90.1678 24 -90.5116 25 -89.9776
26 -90.5204 27 -90.1981 28 -91.1111 29 -90.7040 30 -90.4811
31 -91.0616 32 -75.4822 33 -76.2666 34 -76.1529 35 -76.0441
36 -76.4948 37 -76.0927 38 -76.1471 39 -75.9450 40 -76.0809
41 -76.2475 42 -76.0903 43 -75.7601 44 -76.1770 45 -76.2864
46 -76.1776 47 -76.6004 48 -75.5093 49 -75.9800 50 -76.1074
51 -76.0862 52 -76.4724 53 -76.1908 54 -76.1611 55 -76.2125
56 -76.0709 57 -76.2848 58 -76.0720 59 -76.3235 60 -76.1122
61 -76.0679 62 -76.3694 63 -75.5093 64 -76.4559 65 -76.1338
66 -76.8259 67 -76.5407 68 -76.3825 69 -76.1178 70 -76.4850
71 -76.0917 72 -76.3003 73 -76.0743 74 -76.4537 75 -76.2463
76 -76.7073 77 -76.2694 78 -76.3150 79 -75.5337 80 -76.0714
81 -76.0937 82 -76.4188 83 -76.5316 84 -76.1954 85 -76.1590
86 -76.8379 87 -76.0706 88 -76.4718 89 -76.0585 90 -76.3841
91 -76.1599 92 -75.9640 93 -76.1733 94 -76.7492 95 -76.1286
96 -76.3756 97 -76.1758 98 -76.2622 99 -75.9436 100 -75.2755
101 -74.5891 102 -38.9694 103 -40.7097 104 -39.0078 105 -40.6775
106 -38.9787 107 -40.7460 108 -39.0093 109 -40.7380 110 -40.3820
111 -40.2797 112 -40.4542 113 -40.1420 114 -39.9970 115 -39.6224
116 -39.8793 117 -39.1692
E-fermi : -1.1804 XC(G=0): -6.1495 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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264 -2.9422 2.00000
265 -2.9054 2.00000
266 -2.8644 2.00000
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268 -2.8200 2.00000
269 -2.8079 2.00000
270 -2.7418 2.00000
271 -2.7173 2.00000
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274 -2.6291 2.00000
275 -2.5962 2.00000
276 -2.5299 2.00000
277 -2.4808 2.00000
278 -2.4569 2.00000
279 -1.7762 2.00021
280 -1.3489 2.00022
281 2.3113 -0.00000
282 3.0347 -0.00000
283 3.1662 -0.00000
284 3.7186 -0.00000
285 4.2181 0.00000
286 4.4058 0.00000
287 4.4346 0.00000
288 4.4465 0.00000
289 4.6401 0.00000
290 4.6873 0.00000
291 4.7478 0.00000
292 4.9362 0.00000
293 5.1263 0.00000
294 5.1933 0.00000
295 5.2119 0.00000
296 5.2348 0.00000
297 5.3123 0.00000
298 5.3528 0.00000
299 5.4359 0.00000
300 5.4982 0.00000
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302 5.5731 0.00000
303 5.6978 0.00000
304 5.7325 0.00000
305 5.8159 0.00000
306 5.8703 0.00000
307 5.9150 0.00000
308 5.9988 0.00000
309 6.0862 0.00000
310 6.0982 0.00000
311 6.1350 0.00000
312 6.1735 0.00000
313 6.2227 0.00000
314 6.2323 0.00000
315 6.2990 0.00000
316 6.3300 0.00000
317 6.3519 0.00000
318 6.3666 0.00000
319 6.4124 0.00000
320 6.4278 0.00000
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333 6.8371 0.00000
334 6.8675 0.00000
335 6.9141 0.00000
336 6.9265 0.00000
337 6.9372 0.00000
338 6.9871 0.00000
339 7.0164 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8466 2.00000
3 -21.7566 2.00000
4 -21.6641 2.00000
5 -21.5574 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
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26.802 37.406 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.201 0.014 0.075 -0.082 -0.007 -0.033
-7.077 3.881 -0.119 -0.009 -0.042 0.047 0.004 0.019
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0.014 -0.009 0.059 6.440 0.021 -0.016 -2.147 -0.009
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-0.033 0.019 0.046 -0.009 -1.964 -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 57434.02095 57499.09813-69015.39707 -23.11067 323.40934 -133.76676
Hartree 67470.77039 67203.72408-56798.12602 19.71723 350.58757 -77.79574
E(xc) -2609.03073 -2607.32699 -2608.61851 0.70875 -0.11745 -0.22114
Local ************************117918.86619 20.29784 -687.53913 180.84877
n-local -803.44045 -794.92967 -781.65854 -10.37733 -2.19043 -2.76677
augment 336.36662 331.08017 328.99373 0.43057 0.86151 2.37922
Kinetic 10542.28490 10457.81153 10424.26515 3.30464 11.09431 35.52566
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.1584257 -32.8491607 -48.0778849 10.9710253 -3.8942731 4.2032496
in kB -15.9594208 -23.6593333 -34.6276945 7.9017892 -2.8048176 3.0273553
external PRESSURE = -24.7488162 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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0.114E+03 -.117E+03 -.777E+03 -.140E+03 0.132E+03 0.752E+03 0.247E+02 -.154E+02 0.195E+02 -.104E-03 -.175E-03 0.378E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.293E-04 -.878E-04 -.129E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.504E-04 -.148E-05 -.180E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.291E-04 -.403E-04 0.451E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 0.395E-04 0.115E-03 -.166E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.179E-04 -.749E-04 0.138E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.966E-04 -.706E-05 -.182E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.318E-04 -.592E-04 0.666E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.948E-04 0.114E-03 -.161E-03
-.304E+02 0.389E+02 -.274E+02 0.361E+02 -.422E+02 0.227E+02 -.556E+01 0.321E+01 0.460E+01 0.229E-04 -.335E-04 0.333E-04
0.455E+02 0.541E+02 -.953E+02 -.513E+02 -.587E+02 0.920E+02 0.576E+01 0.462E+01 0.338E+01 -.438E-04 -.145E-04 0.395E-04
0.482E+02 -.752E+02 -.146E+03 -.533E+02 0.819E+02 0.145E+03 0.504E+01 -.662E+01 0.524E+00 -.292E-04 0.191E-04 0.772E-04
-.253E+02 0.748E+02 -.161E+03 0.277E+02 -.827E+02 0.162E+03 -.234E+01 0.782E+01 -.386E+00 -.270E-04 0.727E-04 0.149E-03
0.268E+02 -.338E+01 -.198E+03 -.309E+02 0.872E+00 0.204E+03 0.406E+01 0.256E+01 -.656E+01 0.235E-04 0.256E-04 0.441E-04
-.841E+02 -.347E+02 -.157E+03 0.909E+02 0.385E+02 0.158E+03 -.723E+01 -.348E+01 -.137E+01 -.211E-04 -.643E-04 0.582E-04
-.322E+02 0.117E+02 -.184E+03 0.400E+02 -.157E+02 0.197E+03 -.551E+01 0.299E+01 -.848E+01 0.261E-04 -.623E-04 0.315E-04
0.416E+02 -.623E+02 -.176E+03 -.416E+02 0.626E+02 0.178E+03 0.116E+01 -.245E+01 -.403E+01 -.243E-04 0.248E-04 0.132E-03
-----------------------------------------------------------------------------------------------
-.923E+02 -.838E+02 0.385E+02 0.995E-12 -.135E-12 0.335E-11 0.923E+02 0.838E+02 -.385E+02 0.836E-04 -.517E-03 0.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.006109 0.070610 0.103882
3.60745 1.20693 7.19747 -0.074804 -0.058214 -0.041946
2.95742 0.86470 14.27078 -0.142334 -0.097785 -0.131752
0.94443 3.87244 3.50819 -0.010355 -0.031777 0.006375
0.87618 3.72096 10.83849 -0.153213 0.432095 -0.542005
3.39064 3.61268 5.35788 -0.006460 0.016515 -0.051031
3.33780 3.39061 12.57382 0.064800 0.178914 0.232502
1.22142 6.14950 8.95038 -0.098165 -0.199117 0.227317
3.66488 6.08197 7.18600 -0.022557 0.004028 0.071335
3.14837 5.80170 14.44959 -0.263121 0.335707 0.027426
1.07195 8.73013 3.43572 0.006345 -0.004884 0.000735
0.82611 8.53496 10.86184 0.268673 -0.134360 -0.046396
3.47007 8.49364 5.35472 -0.006673 -0.039339 -0.055523
3.33630 8.18877 12.62554 0.037679 -0.177849 0.052695
6.05402 1.68671 9.06180 0.030520 -0.050507 -0.177253
8.43817 0.96283 7.22206 0.071471 -0.023388 -0.073015
7.92628 1.18554 14.44850 0.109346 0.003485 -0.050134
5.77992 3.59475 3.48153 0.051423 -0.010290 0.015614
5.81259 4.13731 10.80144 -0.167034 0.841408 -0.166185
8.21829 3.38571 5.37797 0.022963 0.044945 -0.052530
8.13614 3.44083 12.55856 -0.073508 0.051114 0.020262
6.12592 6.61369 9.02469 -0.052207 -0.064556 0.139083
8.50051 5.89070 7.14882 0.054009 0.027123 0.052548
7.96898 6.40187 15.26691 -0.556122 -0.230077 0.056735
5.85112 8.47203 3.45956 0.038272 -0.001190 0.028225
5.71534 9.01134 10.85393 0.413714 -0.659677 0.631618
8.31669 8.28469 5.30648 -0.001435 0.012368 -0.078833
8.16647 8.34097 12.76417 -0.035946 -0.017801 0.059668
9.40188 3.77475 15.24307 -0.077522 0.072140 0.108395
5.29734 2.08531 15.23732 -0.001585 0.878087 0.596420
5.67630 4.94426 16.65629 0.573050 0.628120 1.843430
0.66226 0.16681 2.42295 -0.010087 -0.014272 0.005932
0.75887 0.29854 10.27441 -0.114966 0.017107 -0.086544
2.90234 2.36454 6.28998 0.002187 0.015942 0.020831
2.95758 1.82609 12.94258 -0.005297 0.014339 0.018515
1.46938 2.63659 2.52250 0.007709 0.035722 -0.002556
1.48663 2.71351 9.72389 -0.019315 -0.151110 -0.089712
4.03951 4.78911 6.27773 0.021744 -0.081018 -0.021360
3.47444 4.29012 13.95312 0.088108 0.242758 0.332270
4.49760 3.02877 4.31449 0.031471 -0.021166 -0.003714
4.33448 3.67200 11.26242 -0.490719 -0.670714 1.296128
2.13493 4.26225 4.55615 -0.043002 0.020978 0.005922
1.90002 3.96175 12.03980 0.041868 0.020545 0.053283
2.56977 0.70314 8.34894 0.032388 -0.002800 -0.030774
1.47578 0.70630 14.93051 -0.076004 -0.031167 -0.024772
0.10127 1.42851 7.87645 -0.035869 0.025476 -0.040226
8.73465 2.24652 15.41698 0.006103 0.005842 -0.005578
0.45962 5.08884 2.57202 -0.006015 -0.007213 0.013557
0.65559 5.15467 10.10537 -0.239958 0.141685 -0.419050
2.96912 7.25033 6.28584 -0.015675 0.055286 -0.022000
3.66847 6.69618 13.16880 0.025138 0.078728 0.323019
1.58035 7.44972 2.50044 0.003849 -0.006784 0.003585
1.36834 7.60243 9.65692 -0.026511 0.113087 0.027024
4.07443 9.68731 6.28742 0.021057 -0.035967 0.007674
3.64795 9.19679 13.86114 -0.001955 0.015182 0.014893
4.60886 7.90561 4.34981 0.019616 0.002958 0.012781
4.25067 8.49844 11.33230 0.318517 0.129984 -0.324150
2.24022 9.12930 4.50392 -0.028056 0.024351 0.011646
1.78973 8.43479 12.17374 -0.022952 -0.010658 0.000257
2.66471 5.64461 8.39878 0.058349 0.020905 -0.076311
0.24468 6.27738 7.66230 -0.013381 0.060349 -0.080283
9.03328 5.26756 15.89358 0.075216 -0.062426 0.026275
5.40179 9.64412 2.45033 0.006871 -0.016159 -0.000811
5.57307 0.80063 10.34514 0.078095 -0.046022 0.225712
7.93010 1.91788 6.01076 -0.026778 0.031243 0.024705
7.63132 1.95224 13.02384 0.003974 -0.062987 0.040596
6.30340 2.32626 2.53849 -0.015522 0.020232 0.000282
6.38445 3.18246 9.61212 0.064676 -0.068577 0.161456
8.53081 4.35370 6.64493 -0.007963 -0.095628 -0.049901
8.95407 4.17768 13.72774 0.062758 0.024248 0.011015
9.46665 3.22759 4.35691 0.060720 -0.028812 -0.015614
9.18737 3.20005 11.41404 1.206985 -0.322469 -1.855323
6.94432 3.96806 4.55966 -0.050971 0.014922 -0.000062
6.84748 4.25079 12.05445 -0.042411 0.006096 -0.050109
7.35881 0.96868 8.43178 -0.082231 0.024950 0.062335
6.51092 0.94558 15.25296 -0.052502 -0.080551 0.001709
4.91743 1.83061 7.91856 0.058653 0.011816 0.065656
3.83326 1.45172 15.52206 0.009119 -0.124814 0.014955
5.36508 4.78358 2.47861 -0.006504 0.001976 -0.021066
5.69316 5.66081 10.26478 -0.191232 0.053973 -0.342571
8.01512 6.79763 5.89224 -0.030035 0.044962 -0.011293
8.10105 7.00118 13.72259 0.126812 0.023344 -0.040282
6.34351 7.18914 2.52059 0.007776 0.014203 0.000856
6.28342 8.11344 9.62901 -0.014336 0.106445 -0.080999
8.63301 9.22321 6.59846 0.010018 -0.033605 0.004150
8.63456 9.53008 13.90399 -0.010548 0.109115 0.032170
9.56397 8.15141 4.28599 0.068173 -0.026014 -0.001645
9.09184 8.09275 11.38789 -0.694094 0.307985 1.658962
7.04670 8.88143 4.49138 -0.066763 0.044429 -0.017687
6.72523 8.84143 12.16504 -0.063725 0.030183 -0.051464
7.52852 6.07982 8.43060 -0.014696 -0.010630 -0.024612
6.52613 5.61618 15.33514 -1.170654 -0.114658 0.947431
5.03364 6.65883 7.83177 -0.008909 0.019202 -0.063200
3.89473 6.01195 15.95992 -0.000737 0.378327 0.624065
5.50397 3.30056 16.29982 -0.685743 1.068596 -0.170731
5.28718 2.64344 13.68801 -0.122932 -0.040357 -0.088562
8.08431 7.60150 16.37275 0.135490 0.016224 0.055352
1.18118 3.56383 15.76546 -0.021498 0.063479 -0.056254
1.59941 6.30652 14.64102 0.195601 -0.110729 0.165722
6.82507 4.62298 17.88618 -0.477375 0.295391 -0.365095
4.50372 6.04690 18.20728 -0.863891 -0.275718 -5.540367
0.96997 1.11061 2.51920 0.002303 -0.015472 -0.010624
1.91101 2.92067 1.70578 0.006912 -0.015768 0.000282
0.89969 5.98315 2.57297 0.008637 0.006248 -0.006184
2.01151 7.69841 1.66639 -0.000389 -0.012964 0.014735
5.73694 0.83651 2.53741 0.004498 -0.011827 -0.026126
6.67964 2.59178 1.68331 0.001687 -0.011279 0.003306
5.73957 5.70577 2.54378 0.014103 0.015799 -0.007424
6.73312 7.44186 1.66745 0.006280 -0.018390 0.009226
5.98801 2.23245 13.13908 0.076937 -0.037589 -0.124678
0.79603 0.15042 14.50005 -0.010336 0.012031 0.010710
7.48717 8.36112 16.28214 -0.036568 0.043832 0.011330
1.44058 2.62084 15.79722 0.032260 -0.063071 0.013260
1.13274 5.98316 15.43716 -0.061118 0.056240 -0.033661
7.68319 5.06502 18.02660 -0.464183 0.225539 -0.336857
4.97561 5.79435 18.93574 2.235001 -1.026454 3.692412
3.60532 6.58187 16.87557 1.213634 -2.142261 -2.213411
-----------------------------------------------------------------------------------
total drift: 0.047634 0.006849 0.044973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.9275093200 eV
energy without entropy= -843.9392127532 energy(sigma->0) = -843.93141046
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.604 0.920 0.467 1.990
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.948 0.467 2.036
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.625 0.992 0.521 2.138
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
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 1.036 0.561 2.234
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.937 0.462 2.017
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.622 0.952 0.471 2.045
30 0.626 0.974 0.493 2.094
31 0.592 0.761 0.316 1.668
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 2.979 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.990 0.006 4.230
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
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 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.981 0.006 4.225
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 3.004 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.239 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.245 2.974 0.008 4.226
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.005 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.970 0.004 4.204
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.944 0.006 4.191
93 1.231 3.007 0.005 4.242
94 1.235 2.907 0.006 4.147
95 1.231 2.965 0.004 4.201
96 1.246 2.983 0.011 4.240
97 1.243 2.957 0.011 4.211
98 1.246 2.957 0.011 4.214
99 1.246 2.954 0.011 4.210
100 1.241 2.935 0.009 4.185
101 1.258 2.878 0.010 4.146
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 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.179 0.008 0.001 0.188
117 0.107 0.003 0.000 0.111
--------------------------------------------------
tot 108.09 238.87 15.92 362.87
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1046.435
User time (sec): 850.309
System time (sec): 196.126
Elapsed time (sec): 1046.640
Maximum memory used (kb): 942932.
Average memory used (kb): N/A
Minor page faults: 315486
Major page faults: 0
Voluntary context switches: 22623