./iterations/neb0_image06_iter23_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 03:08:33
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 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 1.60 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 0.344 0.349 0.538- 43 1.64 39 1.66 35 1.66 41 1.68
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.323 0.597 0.618- 39 1.62 99 1.62 51 1.63 94 1.64
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.839 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.655 0.652- 97 1.65 92 1.65 82 1.68 62 1.70
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 0.964 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.543 0.221 0.652- 95 1.63 78 1.64 96 1.67 76 1.70
31 0.576 0.518 0.716- 100 1.64 95 1.71 92 1.72 101 1.84 94 2.11
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.303 0.188 0.552- 3 1.64 7 1.66
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.442 0.597- 10 1.62 7 1.66
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.68
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.377 0.688 0.564- 14 1.62 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 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 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.925 0.540 0.679- 29 1.67 24 1.70
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 0.784 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.58 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.70
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.64 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.833 0.718 0.586- 28 1.65 24 1.68
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 0.886 0.979 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.660 0.579 0.657- 24 1.65 31 1.72
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.404 0.613 0.678- 117 1.05 10 1.64 31 2.11
95 0.556 0.351 0.695- 30 1.63 31 1.71
96 0.542 0.270 0.584- 110 0.99 30 1.67
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.166 0.646 0.626- 114 0.97 10 1.62
100 0.692 0.482 0.765- 115 0.96 31 1.64
101 0.471 0.609 0.769- 116 0.99 31 1.84
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 0.228 0.560- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.148 0.269 0.675- 98 0.98
114 0.116 0.614 0.660- 99 0.97
115 0.780 0.525 0.768- 100 0.96
116 0.505 0.602 0.809- 101 0.99
117 0.383 0.655 0.718- 94 1.05
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
0.302887300 0.088284060 0.608827380
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.343598790 0.349321510 0.537777280
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323183370 0.596813180 0.617500700
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342840880 0.839395150 0.539114020
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813440770 0.121837920 0.616821000
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834826200 0.353291270 0.536135060
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811857060 0.654736640 0.651843740
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838017370 0.856114270 0.544951310
0.964451440 0.387423120 0.650859840
0.542760180 0.220876910 0.651726590
0.575849630 0.517793540 0.716275820
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302888550 0.187791140 0.552431040
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.357538580 0.442165220 0.596706880
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195634680 0.406925410 0.513984780
0.263719420 0.072158670 0.356370560
0.150859930 0.071986890 0.637319090
0.010392970 0.146599630 0.336202620
0.896488000 0.230767800 0.658192430
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.377206400 0.688043220 0.563536760
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374531170 0.943708170 0.591540280
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183952900 0.865073970 0.519623190
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.925490750 0.539905590 0.678792650
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783586650 0.200227520 0.555959970
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919812920 0.428839630 0.585947570
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702792090 0.436296140 0.514381100
0.755190000 0.099409530 0.359906590
0.667192940 0.098006520 0.651114890
0.504645980 0.187864810 0.338000330
0.393590990 0.148121090 0.662443060
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.832984510 0.717943270 0.585817180
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886209610 0.978514080 0.593537340
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690155440 0.907378650 0.519120970
0.772605710 0.623934630 0.359856240
0.660413650 0.579210730 0.656942620
0.516571310 0.683355240 0.334295690
0.404109780 0.612917080 0.678303210
0.556391300 0.350779320 0.694880100
0.541577100 0.270079480 0.583598650
0.830185200 0.779870320 0.698878950
0.121238460 0.365931710 0.672890070
0.165575190 0.646414880 0.625998610
0.691524790 0.482494720 0.764803740
0.470728530 0.608727810 0.769168020
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
0.614728000 0.228391330 0.560285920
0.081266420 0.014948070 0.618963890
0.768189650 0.857764990 0.695019630
0.148310500 0.269076370 0.674507690
0.116382180 0.614129490 0.659518090
0.779512920 0.525087730 0.768291990
0.505332220 0.601951100 0.808683700
0.382757380 0.654968290 0.718464880
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
0.30288730 0.08828406 0.60882738
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34359879 0.34932151 0.53777728
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32318337 0.59681318 0.61750070
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34284088 0.83939515 0.53911402
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81344077 0.12183792 0.61682100
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83482620 0.35329127 0.53613506
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81185706 0.65473664 0.65184374
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83801737 0.85611427 0.54495131
0.96445144 0.38742312 0.65085984
0.54276018 0.22087691 0.65172659
0.57584963 0.51779354 0.71627582
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30288855 0.18779114 0.55243104
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35753858 0.44216522 0.59670688
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19563468 0.40692541 0.51398478
0.26371942 0.07215867 0.35637056
0.15085993 0.07198689 0.63731909
0.01039297 0.14659963 0.33620262
0.89648800 0.23076780 0.65819243
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37720640 0.68804322 0.56353676
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37453117 0.94370817 0.59154028
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18395290 0.86507397 0.51962319
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92549075 0.53990559 0.67879265
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78358665 0.20022752 0.55595997
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91981292 0.42883963 0.58594757
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70279209 0.43629614 0.51438110
0.75519000 0.09940953 0.35990659
0.66719294 0.09800652 0.65111489
0.50464598 0.18786481 0.33800033
0.39359099 0.14812109 0.66244306
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83298451 0.71794327 0.58581718
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88620961 0.97851408 0.59353734
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69015544 0.90737865 0.51912097
0.77260571 0.62393463 0.35985624
0.66041365 0.57921073 0.65694262
0.51657131 0.68335524 0.33429569
0.40410978 0.61291708 0.67830321
0.55639130 0.35077932 0.69488010
0.54157710 0.27007948 0.58359865
0.83018520 0.77987032 0.69887895
0.12123846 0.36593171 0.67289007
0.16557519 0.64641488 0.62599861
0.69152479 0.48249472 0.76480374
0.47072853 0.60872781 0.76916802
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
0.61472800 0.22839133 0.56028592
0.08126642 0.01494807 0.61896389
0.76818965 0.85776499 0.69501963
0.14831050 0.26907637 0.67450769
0.11638218 0.61412949 0.65951809
0.77951292 0.52508773 0.76829199
0.50533222 0.60195110 0.80868370
0.38275738 0.65496829 0.71846488
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95143078 0.86026813 14.26341303
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.34813656 3.40390058 12.59887403
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14920218 5.81553861 14.46660880
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34075124 8.17933495 12.63019074
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92642716 1.18722768 14.45068501
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13481364 3.44258319 12.56040062
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91099499 6.37996334 15.27118655
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16590942 8.34225140 12.76694491
9.39792346 3.77517486 15.24813606
5.28882888 2.15229529 15.26844200
5.61126307 5.04554595 16.78068070
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95144296 1.82989696 12.94217763
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.48397034 4.30859940 13.97945784
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90632693 3.96521141 12.04147095
2.56976642 0.70313717 8.34893544
1.47002743 0.70146329 14.93090770
0.10127243 1.42851371 7.87644740
8.73566595 2.24867529 15.41992163
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.67561987 6.70451331 13.20235888
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64955157 9.19579440 13.85841639
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79249592 8.42955759 12.17356582
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.01827803 5.26101284 15.90253699
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63551907 1.95108103 13.02485227
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96295143 4.17875058 13.72739217
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84823102 4.25140920 12.05075581
7.35881302 0.96867827 8.43177642
6.50134151 0.95500689 15.25411129
4.91743192 1.83061483 7.91856357
3.83527656 1.44333930 15.51950403
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.11686762 6.99586896 13.72433743
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63551003 9.53495432 13.90520287
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72509546 8.84178793 12.16179997
7.52851727 6.07981869 8.43059684
6.43528194 5.64401470 15.39064148
5.03363615 6.65883213 7.83177245
3.93777501 5.97246016 15.89107055
5.42165487 3.41810594 16.27942862
5.27730057 2.63174088 13.67236242
8.08959025 7.59930596 16.37311240
1.18138635 3.56575568 15.76425324
1.61341764 6.29887344 14.66569512
6.73843884 4.70158295 17.91757728
4.58692943 5.93163857 18.01982224
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
5.99010634 2.22551820 13.12619924
0.79188600 0.14565878 14.50088795
7.48548577 8.35833655 16.28269749
1.44518497 2.62196625 15.80215032
1.13406520 5.98427427 15.45097877
7.59582334 5.11662287 17.99929889
4.92411886 5.86560414 18.94558294
3.72971039 6.38222061 16.83196530
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4231269E+04 (-0.2385258E+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 = 46006.23820410
-Hartree energ DENC = -76128.07587767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54622278
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01202728
eigenvalues EBANDS = -1919.51124978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.26924312 eV
energy without entropy = 4231.25721584 energy(sigma->0) = 4231.26523403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4656004E+04 (-0.4558157E+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 = 46006.23820410
-Hartree energ DENC = -76128.07587767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54622278
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02039598
eigenvalues EBANDS = -6575.52341456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.73455297 eV
energy without entropy = -424.75494894 energy(sigma->0) = -424.74135163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5166344E+03 (-0.5143215E+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 = 46006.23820410
-Hartree energ DENC = -76128.07587767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54622278
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01717863
eigenvalues EBANDS = -7092.15462424
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.36897999 eV
energy without entropy = -941.38615862 energy(sigma->0) = -941.37470620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1242666E+02 (-0.1237977E+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 = 46006.23820410
-Hartree energ DENC = -76128.07587767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54622278
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01713179
eigenvalues EBANDS = -7104.58123400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.79563659 eV
energy without entropy = -953.81276838 energy(sigma->0) = -953.80134719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4100017E+00 (-0.4094349E+00)
number of electron 560.0000297 magnetization
augmentation part 51.8668310 magnetization
Broyden mixing:
rms(total) = 0.80839E+01 rms(broyden)= 0.80782E+01
rms(prec ) = 0.83967E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -76128.07587767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54622278
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01698814
eigenvalues EBANDS = -7104.99109203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.20563827 eV
energy without entropy = -954.22262641 energy(sigma->0) = -954.21130098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077899E+03 (-0.4699503E+02)
number of electron 560.0000255 magnetization
augmentation part 42.2158370 magnetization
Broyden mixing:
rms(total) = 0.37385E+01 rms(broyden)= 0.37361E+01
rms(prec ) = 0.37715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
1.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -77443.74595055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.19761484
PAW double counting = 45683.32349796 -45286.58905748
entropy T*S EENTRO = 0.01170604
eigenvalues EBANDS = -5741.56891116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41572525 eV
energy without entropy = -846.42743129 energy(sigma->0) = -846.41962727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4443667E+00 (-0.1455347E+01)
number of electron 560.0000255 magnetization
augmentation part 41.5430891 magnetization
Broyden mixing:
rms(total) = 0.14543E+01 rms(broyden)= 0.14541E+01
rms(prec ) = 0.14829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.2716 1.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -77658.83706838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.08362370
PAW double counting = 64975.35342590 -64578.24701454
entropy T*S EENTRO = 0.01162028
eigenvalues EBANDS = -5537.29132058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97135853 eV
energy without entropy = -845.98297881 energy(sigma->0) = -845.97523195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3561382E+00 (-0.9554107E-01)
number of electron 560.0000255 magnetization
augmentation part 41.7525180 magnetization
Broyden mixing:
rms(total) = 0.60132E+00 rms(broyden)= 0.60130E+00
rms(prec ) = 0.61950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
1.0823 1.0823 2.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -77765.04295187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.96836987
PAW double counting = 74700.19158975 -74303.13416877
entropy T*S EENTRO = 0.01217872
eigenvalues EBANDS = -5434.56561316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61522036 eV
energy without entropy = -845.62739908 energy(sigma->0) = -845.61927994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7522353E-01 (-0.4312892E-01)
number of electron 560.0000255 magnetization
augmentation part 41.6798856 magnetization
Broyden mixing:
rms(total) = 0.86956E-01 rms(broyden)= 0.86912E-01
rms(prec ) = 0.10051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
2.5136 1.3667 1.0327 1.0327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -77902.76602779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.87615668
PAW double counting = 82533.81133220 -82137.30325885
entropy T*S EENTRO = 0.01342964
eigenvalues EBANDS = -5302.12700381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53999684 eV
energy without entropy = -845.55342647 energy(sigma->0) = -845.54447338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6757667E-02 (-0.7139197E-02)
number of electron 560.0000256 magnetization
augmentation part 41.6379204 magnetization
Broyden mixing:
rms(total) = 0.57754E-01 rms(broyden)= 0.57723E-01
rms(prec ) = 0.69371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
2.5594 1.6664 1.0194 1.0194 0.7253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -77931.03245718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.42207862
PAW double counting = 82096.93735336 -81700.39475562
entropy T*S EENTRO = 0.01406975
eigenvalues EBANDS = -5274.43490319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53323917 eV
energy without entropy = -845.54730892 energy(sigma->0) = -845.53792909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7863259E-02 (-0.7973023E-03)
number of electron 560.0000256 magnetization
augmentation part 41.6506999 magnetization
Broyden mixing:
rms(total) = 0.31707E-01 rms(broyden)= 0.31699E-01
rms(prec ) = 0.44576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.5168 2.1569 1.0222 1.0222 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -77948.07107930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57895833
PAW double counting = 81884.13583944 -81487.50149445
entropy T*S EENTRO = 0.01589773
eigenvalues EBANDS = -5257.63887275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52537591 eV
energy without entropy = -845.54127364 energy(sigma->0) = -845.53067515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.8740936E-02 (-0.7746576E-03)
number of electron 560.0000256 magnetization
augmentation part 41.6513165 magnetization
Broyden mixing:
rms(total) = 0.24353E-01 rms(broyden)= 0.24243E-01
rms(prec ) = 0.36291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
2.5275 2.1908 1.0158 1.0158 1.0310 1.0310 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -77970.53172725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.72533044
PAW double counting = 81594.89767822 -81198.20077806
entropy T*S EENTRO = 0.02394418
eigenvalues EBANDS = -5235.38645759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.51663497 eV
energy without entropy = -845.54057916 energy(sigma->0) = -845.52461637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2756107E-02 (-0.6241887E-03)
number of electron 560.0000256 magnetization
augmentation part 41.6533622 magnetization
Broyden mixing:
rms(total) = 0.27318E-01 rms(broyden)= 0.27270E-01
rms(prec ) = 0.38953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
2.5245 2.2023 1.0189 1.0189 1.0220 1.0220 0.2372 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -77975.66636826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74423573
PAW double counting = 81582.18957377 -81185.48196159
entropy T*S EENTRO = 0.02827359
eigenvalues EBANDS = -5230.28300719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.51387887 eV
energy without entropy = -845.54215245 energy(sigma->0) = -845.52330340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4198403E-03 (-0.8052703E-04)
number of electron 560.0000256 magnetization
augmentation part 41.6530060 magnetization
Broyden mixing:
rms(total) = 0.26757E-01 rms(broyden)= 0.26755E-01
rms(prec ) = 0.38531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0711
2.5256 2.1929 1.0215 1.0215 1.0314 1.0314 0.3266 0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -77975.88396369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74532349
PAW double counting = 81581.62414961 -81184.91634646
entropy T*S EENTRO = 0.02848159
eigenvalues EBANDS = -5230.06647865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.51345903 eV
energy without entropy = -845.54194062 energy(sigma->0) = -845.52295289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) : 0.2368076E-03 (-0.2322962E-05)
number of electron 560.0000256 magnetization
augmentation part 41.6531253 magnetization
Broyden mixing:
rms(total) = 0.26637E-01 rms(broyden)= 0.26637E-01
rms(prec ) = 0.38302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
2.6128 2.6128 0.8794 0.8794 1.0959 1.0959 1.0736 1.0736 0.8899 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -77976.38692606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74674880
PAW double counting = 81587.75159395 -81191.04275736
entropy T*S EENTRO = 0.02858423
eigenvalues EBANDS = -5229.56584087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.51322222 eV
energy without entropy = -845.54180645 energy(sigma->0) = -845.52275029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.1698219E-02 (-0.1468476E-02)
number of electron 560.0000256 magnetization
augmentation part 41.6554885 magnetization
Broyden mixing:
rms(total) = 0.54803E-01 rms(broyden)= 0.54786E-01
rms(prec ) = 0.58258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
3.0437 2.5136 0.8392 0.8392 1.3967 1.3967 1.1034 1.1034 0.9669 0.7689
0.7689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -77997.69444905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83396895
PAW double counting = 81651.93460514 -81255.16906327
entropy T*S EENTRO = 0.03066706
eigenvalues EBANDS = -5208.40262792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.51152400 eV
energy without entropy = -845.54219106 energy(sigma->0) = -845.52174635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.6554556E-02 (-0.4981819E-03)
number of electron 560.0000254 magnetization
augmentation part 41.6549203 magnetization
Broyden mixing:
rms(total) = 0.82870E-01 rms(broyden)= 0.82581E-01
rms(prec ) = 0.88556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
3.0923 2.4979 0.8474 0.8474 1.0943 1.0943 1.1474 1.1474 0.8888 0.8888
0.9300 0.5210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -78014.00345708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89586260
PAW double counting = 81806.85872740 -81410.05949008
entropy T*S EENTRO = 0.03822294
eigenvalues EBANDS = -5192.20331941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.51807856 eV
energy without entropy = -845.55630149 energy(sigma->0) = -845.53081953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) : 0.3279130E-02 (-0.5563561E-03)
number of electron 560.0000254 magnetization
augmentation part 41.6555670 magnetization
Broyden mixing:
rms(total) = 0.64137E-01 rms(broyden)= 0.64124E-01
rms(prec ) = 0.70872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
3.1155 2.4840 0.8616 0.8616 0.9708 0.9708 1.1586 1.1586 0.9483 0.8739
0.8739 0.4534 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -78011.96742273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89264829
PAW double counting = 81729.28680911 -81332.49516735
entropy T*S EENTRO = 0.03745969
eigenvalues EBANDS = -5194.22450153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.51479943 eV
energy without entropy = -845.55225912 energy(sigma->0) = -845.52728599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.1909172E-02 (-0.5526851E-04)
number of electron 560.0000254 magnetization
augmentation part 41.6554617 magnetization
Broyden mixing:
rms(total) = 0.51406E-01 rms(broyden)= 0.51399E-01
rms(prec ) = 0.56695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
3.3574 2.4773 1.9402 0.9560 0.9560 0.8146 0.8146 0.9561 0.9561 1.0075
1.0075 0.9145 0.9145 0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -78011.49885833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89561716
PAW double counting = 81711.49143406 -81314.70633849
entropy T*S EENTRO = 0.03569736
eigenvalues EBANDS = -5194.68581710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.51289025 eV
energy without entropy = -845.54858761 energy(sigma->0) = -845.52478937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1467204E-02 (-0.2645429E-03)
number of electron 560.0000255 magnetization
augmentation part 41.6536551 magnetization
Broyden mixing:
rms(total) = 0.16308E-01 rms(broyden)= 0.15935E-01
rms(prec ) = 0.17372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
3.6243 2.5414 2.1456 0.9659 0.9659 0.8279 0.8279 0.9879 0.9879 1.0846
1.0229 1.0229 0.9216 0.7007 0.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -78015.83369173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90818700
PAW double counting = 81671.38626131 -81274.62635719
entropy T*S EENTRO = 0.03232755
eigenvalues EBANDS = -5190.33645949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.51435746 eV
energy without entropy = -845.54668501 energy(sigma->0) = -845.52513331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3551405E-02 (-0.1888620E-03)
number of electron 560.0000256 magnetization
augmentation part 41.6514534 magnetization
Broyden mixing:
rms(total) = 0.17952E-01 rms(broyden)= 0.17777E-01
rms(prec ) = 0.20715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
3.9869 2.5788 2.2876 0.9575 0.9575 0.8131 0.8131 1.2841 1.2841 1.0527
1.0527 0.9256 0.9256 0.7931 0.7931 0.6470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -78018.25709631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91044991
PAW double counting = 81618.16470315 -81221.42124227
entropy T*S EENTRO = 0.03205884
eigenvalues EBANDS = -5187.90215727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.51790886 eV
energy without entropy = -845.54996770 energy(sigma->0) = -845.52859514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1348123E-02 (-0.1443729E-03)
number of electron 560.0000255 magnetization
augmentation part 41.6516938 magnetization
Broyden mixing:
rms(total) = 0.90944E-02 rms(broyden)= 0.90314E-02
rms(prec ) = 0.10035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
4.8553 2.7487 2.5023 0.9551 0.9551 1.3503 1.3503 0.8125 0.8125 1.0817
1.0817 0.8089 0.8089 0.8978 0.8978 0.7550 0.7550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -78022.32744690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90730472
PAW double counting = 81646.18017798 -81249.43198396
entropy T*S EENTRO = 0.03590230
eigenvalues EBANDS = -5183.83858622
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.51925699 eV
energy without entropy = -845.55515929 energy(sigma->0) = -845.53122442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.9984354E-03 (-0.6857458E-04)
number of electron 560.0000255 magnetization
augmentation part 41.6512131 magnetization
Broyden mixing:
rms(total) = 0.10028E-01 rms(broyden)= 0.10016E-01
rms(prec ) = 0.11786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
4.8287 2.7536 2.4890 0.9552 0.9552 1.3398 1.3398 0.8128 0.8128 1.0840
1.0840 0.7823 0.7823 0.9123 0.9123 0.7602 0.7602 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -78022.77258906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90660915
PAW double counting = 81615.53034315 -81218.79219885
entropy T*S EENTRO = 0.03717632
eigenvalues EBANDS = -5183.38497122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52025542 eV
energy without entropy = -845.55743174 energy(sigma->0) = -845.53264753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1793633E-05 (-0.2169086E-04)
number of electron 560.0000255 magnetization
augmentation part 41.6509733 magnetization
Broyden mixing:
rms(total) = 0.98042E-02 rms(broyden)= 0.98033E-02
rms(prec ) = 0.11651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
4.8616 2.7775 2.4778 0.9556 0.9556 1.3039 1.3039 0.8129 0.8129 1.0861
1.0861 0.8043 0.8043 0.8885 0.8885 0.8473 0.7384 0.2328 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -78022.77721674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90661035
PAW double counting = 81615.86220335 -81219.12399066
entropy T*S EENTRO = 0.03725789
eigenvalues EBANDS = -5183.38049650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52025721 eV
energy without entropy = -845.55751510 energy(sigma->0) = -845.53267651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.3056107E-04 (-0.3168180E-06)
number of electron 560.0000255 magnetization
augmentation part 41.6509345 magnetization
Broyden mixing:
rms(total) = 0.92787E-02 rms(broyden)= 0.92787E-02
rms(prec ) = 0.11078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
4.8631 2.7771 2.4781 0.9556 0.9556 1.3068 1.3068 0.8131 0.8131 1.0863
1.0863 0.8042 0.8042 0.8876 0.8876 0.8507 0.7354 0.0836 0.2053 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -78022.85121282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90681643
PAW double counting = 81618.35960742 -81221.62127808
entropy T*S EENTRO = 0.03725918
eigenvalues EBANDS = -5183.30679387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52022665 eV
energy without entropy = -845.55748584 energy(sigma->0) = -845.53264638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.4273214E-05 (-0.2201233E-06)
number of electron 560.0000255 magnetization
augmentation part 41.6509345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46006.23820410
-Hartree energ DENC = -78022.86967472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90712834
PAW double counting = 81618.59823542 -81221.85963836
entropy T*S EENTRO = 0.03731113
eigenvalues EBANDS = -5183.28896782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.52023093 eV
energy without entropy = -845.55754206 energy(sigma->0) = -845.53266797
--------------------------------------------------------------------------------------------------------
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 -90.1050 2 -90.1657 3 -89.9669 4 -89.9565 5 -89.8418
6 -90.1565 7 -90.2268 8 -90.0039 9 -90.1132 10 -89.9770
11 -89.9307 12 -90.2005 13 -90.1439 14 -90.0582 15 -90.2519
16 -90.1439 17 -90.8994 18 -89.9736 19 -90.1242 20 -90.1245
21 -90.1892 22 -90.0479 23 -90.0426 24 -90.4711 25 -89.9535
26 -90.3335 27 -90.1197 28 -90.9685 29 -90.5698 30 -90.3955
31 -90.7794 32 -75.4641 33 -76.0817 34 -76.0492 35 -75.7572
36 -76.5014 37 -75.8771 38 -76.0446 39 -75.6283 40 -76.0305
41 -75.9512 42 -76.0359 43 -75.4377 44 -76.0214 45 -76.0960
46 -76.0257 47 -76.4867 48 -75.4995 49 -75.7764 50 -76.0034
51 -75.9368 52 -76.4828 53 -76.0057 54 -76.0587 55 -75.9795
56 -76.0166 57 -76.0890 58 -76.0149 59 -76.1158 60 -75.9547
61 -75.9175 62 -76.2999 63 -75.5047 64 -76.2700 65 -76.0331
66 -76.6462 67 -76.5528 68 -76.1936 69 -76.0068 70 -76.3307
71 -76.0358 72 -76.0815 73 -76.0201 74 -76.2796 75 -76.0954
76 -76.4089 77 -76.1215 78 -75.9947 79 -75.5371 80 -75.8821
81 -75.9932 82 -76.2441 83 -76.5476 84 -76.0200 85 -76.0495
86 -76.6849 87 -76.0096 88 -76.2848 89 -76.0008 90 -76.2145
91 -76.0082 92 -75.7312 93 -76.0294 94 -76.8316 95 -75.8399
96 -76.1000 97 -76.0444 98 -76.1475 99 -75.8550 100 -75.6543
101 -76.1394 102 -38.9631 103 -40.7284 104 -39.0072 105 -40.7014
106 -38.9812 107 -40.7685 108 -39.0186 109 -40.7662 110 -40.0533
111 -40.1088 112 -40.2962 113 -40.0028 114 -39.9892 115 -40.1950
116 -40.0458 117 -39.7430
E-fermi : -2.0477 XC(G=0): -6.1818 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.6981 2.00000
3 -21.6133 2.00000
4 -21.5227 2.00000
5 -21.4419 2.00000
6 -21.3913 2.00000
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106 -8.1886 2.00000
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111 -8.0155 2.00000
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115 -7.8559 2.00000
116 -7.8475 2.00000
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150 -5.4362 2.00000
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160 -5.2124 2.00000
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162 -5.1640 2.00000
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165 -5.1114 2.00000
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204 -4.1572 2.00000
205 -4.1445 2.00000
206 -4.1400 2.00000
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208 -4.0802 2.00000
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211 -3.9913 2.00000
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214 -3.9269 2.00000
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216 -3.8654 2.00000
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219 -3.8061 2.00000
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240 -3.3610 2.00000
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242 -3.2973 2.00000
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244 -3.2289 2.00000
245 -3.2014 2.00000
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247 -3.1721 2.00000
248 -3.1445 2.00000
249 -3.1229 2.00000
250 -3.1189 2.00000
251 -3.1150 2.00000
252 -3.0798 2.00000
253 -3.0459 2.00000
254 -3.0279 2.00000
255 -3.0206 2.00000
256 -3.0110 2.00000
257 -2.9938 2.00000
258 -2.9826 2.00000
259 -2.9772 2.00000
260 -2.9406 2.00000
261 -2.9209 2.00000
262 -2.8906 2.00000
263 -2.8733 2.00000
264 -2.8394 2.00000
265 -2.7831 2.00000
266 -2.7766 2.00000
267 -2.7630 2.00001
268 -2.7177 2.00002
269 -2.6983 2.00004
270 -2.6781 2.00008
271 -2.6448 2.00020
272 -2.6161 2.00044
273 -2.5870 2.00092
274 -2.5334 2.00317
275 -2.5036 2.00585
276 -2.4799 2.00918
277 -2.4450 2.01669
278 -2.4215 2.02384
279 -2.2209 2.01028
280 -2.1900 1.92790
281 2.6404 -0.00000
282 3.0737 -0.00000
283 3.5412 0.00000
284 3.9365 0.00000
285 4.3322 0.00000
286 4.3555 0.00000
287 4.4715 0.00000
288 4.5075 0.00000
289 4.6677 0.00000
290 4.7084 0.00000
291 4.8666 0.00000
292 4.9936 0.00000
293 5.0606 0.00000
294 5.1360 0.00000
295 5.2473 0.00000
296 5.3150 0.00000
297 5.3868 0.00000
298 5.4179 0.00000
299 5.4921 0.00000
300 5.5196 0.00000
301 5.5499 0.00000
302 5.6273 0.00000
303 5.7417 0.00000
304 5.7932 0.00000
305 5.8447 0.00000
306 5.8972 0.00000
307 5.9578 0.00000
308 6.0263 0.00000
309 6.0906 0.00000
310 6.1166 0.00000
311 6.1637 0.00000
312 6.2330 0.00000
313 6.2504 0.00000
314 6.3676 0.00000
315 6.3945 0.00000
316 6.4156 0.00000
317 6.4263 0.00000
318 6.4747 0.00000
319 6.4772 0.00000
320 6.5205 0.00000
321 6.5648 0.00000
322 6.5886 0.00000
323 6.6117 0.00000
324 6.6170 0.00000
325 6.6496 0.00000
326 6.6794 0.00000
327 6.7476 0.00000
328 6.7653 0.00000
329 6.8165 0.00000
330 6.8315 0.00000
331 6.8600 0.00000
332 6.9108 0.00000
333 6.9337 0.00000
334 6.9571 0.00000
335 7.0086 0.00000
336 7.0218 0.00000
337 7.0747 0.00000
338 7.1029 0.00000
339 7.1307 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0907 2.00000
2 -21.6635 2.00000
3 -21.6020 2.00000
4 -21.5494 2.00000
5 -21.4798 2.00000
6 -21.4487 2.00000
7 -21.3881 2.00000
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12 -21.2161 2.00000
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14 -21.1470 2.00000
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17 -20.9386 2.00000
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20 -20.7744 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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26.773 37.365 -0.003 -0.002 -0.002 -0.006 -0.003 -0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 57500.74527 57445.05945-68939.75506 -46.79900 346.44854 -103.49768
Hartree 67604.77418 67267.22329-56839.98278 9.11646 346.34697 -38.87284
E(xc) -2609.73551 -2608.09876 -2609.16959 0.74100 -0.09391 -0.25510
Local ************************117892.73726 57.66826 -700.42446 107.01582
n-local -804.20553 -797.80782 -781.68967 -10.99608 -1.68898 -2.31972
augment 336.76995 331.88906 328.84795 0.09094 0.54247 2.62891
Kinetic 10547.51904 10468.37971 10416.90347 -0.58828 6.59617 38.72526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9517133 -31.8994000 -48.5112327 9.2333013 -2.2731872 3.4246538
in kB -15.0902963 -22.9752760 -34.9398096 6.6502080 -1.6372441 2.4665783
external PRESSURE = -24.3351273 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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0.447E+01 0.491E+02 0.702E+03 -.453E+01 -.641E+02 -.705E+03 0.159E+00 0.150E+02 0.367E+01 -.544E-02 -.892E-02 -.626E-02
0.452E+02 0.635E+02 -.178E+03 -.589E+02 -.772E+02 0.163E+03 0.130E+02 0.141E+02 0.173E+02 -.590E-02 0.111E-02 0.571E-01
0.119E+01 -.921E+02 0.655E+03 -.335E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.411E+01 -.389E-02 0.994E-03 -.458E-03
0.255E+02 0.170E+02 -.388E+03 -.354E+02 -.107E+02 0.401E+03 0.998E+01 -.636E+01 -.122E+02 -.384E-02 -.506E-02 0.627E-01
-.360E+02 0.230E+02 0.127E+03 0.457E+02 -.304E+02 -.113E+03 -.974E+01 0.742E+01 -.146E+02 -.101E-01 -.189E-02 0.588E-01
0.410E+02 -.952E+02 -.631E+03 -.566E+02 0.898E+02 0.610E+03 0.157E+02 0.598E+01 0.216E+02 -.224E-02 -.599E-01 0.201E+00
-.232E+02 -.526E+02 0.302E+03 0.288E+02 0.657E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 -.392E-03 -.170E-02 0.529E-01
0.678E+02 -.140E+03 -.812E+03 -.534E+02 0.135E+03 0.810E+03 -.138E+02 0.443E+01 0.333E+01 0.628E-01 -.376E-01 0.132E+00
0.372E+02 0.100E+03 -.914E+03 -.360E+02 -.101E+03 0.926E+03 -.182E+01 0.136E+01 -.124E+02 0.101E+00 0.748E-01 0.173E+00
0.475E+01 -.239E+01 -.495E+03 -.260E+02 0.249E+02 0.488E+03 0.212E+02 -.225E+02 0.682E+01 0.468E-01 0.335E-01 0.122E+00
-.849E+02 -.165E+03 -.942E+03 0.113E+03 0.159E+03 0.968E+03 -.283E+02 0.664E+01 -.258E+02 -.402E-01 -.680E-01 0.965E-01
-.970E+02 0.107E+02 -.924E+03 0.119E+03 0.202E+02 0.934E+03 -.218E+02 -.309E+02 -.992E+01 -.554E-02 0.184E-01 0.101E+00
0.947E+02 -.149E+03 -.691E+03 -.108E+03 0.172E+03 0.664E+03 0.134E+02 -.222E+02 0.278E+02 0.971E-02 -.304E-02 0.901E-01
-.993E+02 0.732E+02 -.914E+03 0.851E+02 -.995E+02 0.933E+03 0.145E+02 0.259E+02 -.179E+02 -.298E-01 0.113E-01 -.104E-01
0.128E+03 -.126E+03 -.849E+03 -.150E+03 0.137E+03 0.832E+03 0.222E+02 -.118E+02 0.157E+02 0.119E+00 -.743E-01 0.336E-01
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.114E-02 0.397E-02 -.132E-01
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.435E-02 0.285E-02 -.251E-01
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.293E-03 -.768E-03 -.132E-01
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.456E-02 0.397E-03 -.265E-01
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.424E-04 0.201E-02 -.128E-01
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.255E-02 0.248E-02 -.250E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.221E-03 -.670E-03 -.127E-01
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.285E-02 0.817E-03 -.259E-01
-.310E+02 0.387E+02 -.281E+02 0.363E+02 -.418E+02 0.238E+02 -.551E+01 0.310E+01 0.447E+01 0.288E-02 0.292E-02 0.142E-01
0.455E+02 0.542E+02 -.953E+02 -.514E+02 -.589E+02 0.919E+02 0.578E+01 0.465E+01 0.340E+01 -.673E-03 -.103E-02 0.134E-01
0.474E+02 -.757E+02 -.145E+03 -.523E+02 0.821E+02 0.145E+03 0.499E+01 -.650E+01 0.529E+00 -.412E-02 -.639E-02 0.137E-01
-.248E+02 0.750E+02 -.162E+03 0.271E+02 -.827E+02 0.162E+03 -.236E+01 0.775E+01 -.423E+00 0.604E-03 0.437E-02 0.154E-01
0.297E+02 -.392E+01 -.198E+03 -.342E+02 0.136E+01 0.205E+03 0.428E+01 0.255E+01 -.663E+01 0.283E-02 -.167E-03 0.110E-01
-.899E+02 -.340E+02 -.154E+03 0.984E+02 0.380E+02 0.155E+03 -.792E+01 -.364E+01 -.932E+00 -.575E-01 -.251E-01 -.245E-02
-.117E+02 -.942E+01 -.189E+03 0.142E+02 0.893E+01 0.196E+03 -.260E+01 0.482E+00 -.741E+01 0.166E-01 -.115E-01 -.197E-01
0.478E+02 -.611E+02 -.185E+03 -.490E+02 0.630E+02 0.189E+03 0.118E+01 -.239E+01 -.536E+01 0.121E-01 -.895E-02 0.202E-01
-----------------------------------------------------------------------------------------------
-.924E+02 -.799E+02 0.369E+02 0.661E-12 0.711E-13 0.423E-11 0.922E+02 0.800E+02 -.410E+02 0.212E+00 -.104E+00 0.417E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.004700 0.116836 0.185364
3.60745 1.20693 7.19747 -0.075525 -0.054105 0.048099
2.95143 0.86027 14.26341 0.148119 0.106032 0.033042
0.94443 3.87244 3.50819 -0.018388 -0.029974 0.097067
0.87618 3.72096 10.83849 0.098102 0.450386 -0.282008
3.39064 3.61268 5.35788 -0.005018 0.014555 0.039298
3.34814 3.40390 12.59887 -0.006385 0.082593 0.056561
1.22142 6.14950 8.95038 -0.109904 -0.215412 0.306133
3.66488 6.08197 7.18600 -0.023862 0.004563 0.159003
3.14920 5.81554 14.46661 -0.272554 -0.362641 -0.962958
1.07195 8.73013 3.43572 -0.010105 0.012984 0.090623
0.82611 8.53496 10.86184 0.323507 -0.150249 0.012569
3.47007 8.49364 5.35472 -0.006525 -0.040532 0.028246
3.34075 8.17933 12.63019 -0.047015 0.100568 -0.072487
6.05402 1.68671 9.06180 0.021889 -0.027644 -0.105502
8.43817 0.96283 7.22206 0.085906 -0.013876 0.009236
7.92643 1.18723 14.45069 -0.218331 0.031121 0.047881
5.77992 3.59475 3.48153 0.050566 -0.011865 0.116913
5.81259 4.13731 10.80144 -0.315464 0.793979 -0.169902
8.21829 3.38571 5.37797 0.028959 0.038229 0.038961
8.13481 3.44258 12.56040 0.078609 0.010910 -0.051907
6.12592 6.61369 9.02469 -0.055120 -0.067363 0.202250
8.50051 5.89070 7.14882 0.071061 0.037517 0.133743
7.91099 6.37996 15.27119 -0.281194 0.075398 0.107099
5.85112 8.47203 3.45956 0.036787 0.011875 0.130815
5.71534 9.01134 10.85393 0.365743 -0.642596 0.608313
8.31669 8.28469 5.30648 0.005734 0.003778 0.003715
8.16591 8.34225 12.76694 -0.020586 -0.086079 0.042164
9.39792 3.77517 15.24814 0.023340 0.032429 -0.070339
5.28883 2.15230 15.26844 -0.130408 0.314816 -0.046759
5.61126 5.04555 16.78068 -0.340458 -0.279401 -0.916511
0.66226 0.16681 2.42295 -0.003861 -0.004534 -0.022539
0.75887 0.29854 10.27441 -0.116104 0.006241 -0.094310
2.90234 2.36454 6.28998 0.000806 0.037389 -0.024597
2.95144 1.82990 12.94218 -0.025202 0.099373 0.094109
1.46938 2.63659 2.52250 0.016003 0.027512 -0.038904
1.48663 2.71351 9.72389 -0.034406 -0.180826 -0.132181
4.03951 4.78911 6.27773 0.020672 -0.103539 -0.066757
3.48397 4.30860 13.97946 -0.025346 -0.283227 -0.222930
4.49760 3.02877 4.31449 0.054616 -0.020022 -0.051970
4.33448 3.67200 11.26242 -0.500902 -0.626889 1.431039
2.13493 4.26225 4.55615 -0.064730 0.022943 -0.040309
1.90633 3.96521 12.04147 0.025200 0.009603 0.015755
2.56977 0.70314 8.34894 0.052376 -0.008380 -0.074261
1.47003 0.70146 14.93091 0.027957 -0.004281 -0.009327
0.10127 1.42851 7.87645 -0.063490 0.016674 -0.083170
8.73567 2.24868 15.41992 -0.017304 -0.007153 0.050722
0.45962 5.08884 2.57202 -0.002700 0.005517 -0.020415
0.65559 5.15467 10.10537 -0.245859 0.170731 -0.461438
2.96912 7.25033 6.28584 -0.016889 0.076218 -0.065596
3.67562 6.70451 13.20236 0.090880 0.204607 -0.053184
1.58035 7.44972 2.50044 0.013987 -0.022453 -0.036443
1.36834 7.60243 9.65692 -0.028103 0.105354 -0.003629
4.07443 9.68731 6.28742 0.021212 -0.058168 -0.036147
3.64955 9.19579 13.85842 -0.046129 0.023322 0.023069
4.60886 7.90561 4.34981 0.042049 0.002013 -0.034373
4.25067 8.49844 11.33230 0.279197 0.038973 -0.250300
2.24022 9.12930 4.50392 -0.046993 0.024481 -0.033666
1.79250 8.42956 12.17357 0.012367 -0.055284 -0.003418
2.66471 5.64461 8.39878 0.079445 0.025978 -0.118151
0.24468 6.27738 7.66230 -0.035491 0.060279 -0.122147
9.01828 5.26101 15.90254 -0.404680 0.035512 -0.034962
5.40179 9.64412 2.45033 0.007647 -0.005795 -0.037131
5.57307 0.80063 10.34514 0.085071 -0.049049 0.201033
7.93010 1.91788 6.01076 -0.031714 0.051188 -0.018726
7.63552 1.95108 13.02485 0.005230 0.038249 0.020538
6.30340 2.32626 2.53849 -0.010914 0.012079 -0.036900
6.38445 3.18246 9.61212 0.079412 -0.088493 0.121977
8.53081 4.35370 6.64493 -0.013729 -0.117389 -0.094399
8.96295 4.17875 13.72739 -0.042219 0.008118 0.045653
9.46665 3.22759 4.35691 0.084770 -0.023830 -0.061934
9.18737 3.20005 11.41404 1.142785 -0.303660 -1.789891
6.94432 3.96806 4.55966 -0.078409 0.017034 -0.051150
6.84823 4.25141 12.05076 0.044969 0.022505 0.063635
7.35881 0.96868 8.43178 -0.066222 0.017167 0.025518
6.50134 0.95501 15.25411 -0.227007 0.562177 0.153646
4.91743 1.83061 7.91856 0.040819 0.005755 0.023694
3.83528 1.44334 15.51950 0.240267 0.171065 0.045122
5.36508 4.78358 2.47861 -0.007272 0.016956 -0.061486
5.69316 5.66081 10.26478 -0.176599 0.095948 -0.378980
8.01512 6.79763 5.89224 -0.035618 0.063429 -0.053248
8.11687 6.99587 13.72434 -0.180385 -0.141250 0.256416
6.34351 7.18914 2.52059 0.012460 -0.000588 -0.041476
6.28342 8.11344 9.62901 -0.010177 0.094836 -0.110059
8.63301 9.22321 6.59846 0.005973 -0.053991 -0.039142
8.63551 9.53495 13.90520 -0.034963 -0.006052 0.018157
9.56397 8.15141 4.28599 0.093274 -0.023524 -0.045380
9.09184 8.09275 11.38789 -0.724520 0.323832 1.713082
7.04670 8.88143 4.49138 -0.094171 0.044446 -0.067077
6.72510 8.84179 12.16180 0.031785 -0.001257 0.057241
7.52852 6.07982 8.43060 -0.000870 -0.014240 -0.060701
6.43528 5.64401 15.39064 0.085793 0.542324 0.909328
5.03364 6.65883 7.83177 -0.026429 0.017746 -0.101542
3.93778 5.97246 15.89107 0.662771 -0.021201 1.243791
5.42165 3.41811 16.27943 -0.540437 0.382763 0.183988
5.27730 2.63174 13.67236 -0.015146 0.027344 0.210812
8.08959 7.59931 16.37311 -0.106334 -0.108033 -0.089604
1.18139 3.56576 15.76425 -0.028353 0.015013 0.021620
1.61342 6.29887 14.66570 -0.115785 0.172485 0.115769
6.73844 4.70158 17.91758 0.319828 -0.353905 0.815581
4.58693 5.93164 18.01982 0.974366 -0.956623 -0.511399
0.96997 1.11061 2.51920 -0.000260 -0.029986 -0.002651
1.91101 2.92067 1.70578 0.004260 -0.016905 0.017527
0.89969 5.98315 2.57297 0.005135 -0.002926 0.004827
2.01151 7.69841 1.66639 -0.004224 -0.009624 0.034819
5.73694 0.83651 2.53741 0.003179 -0.021440 -0.017176
6.67964 2.59178 1.68331 0.002724 -0.012429 0.019816
5.73957 5.70577 2.54378 0.013575 0.009092 0.004462
6.73312 7.44186 1.66745 0.008043 -0.016264 0.029402
5.99011 2.22552 13.12620 -0.119616 -0.004302 0.112283
0.79189 0.14566 14.50089 -0.058552 -0.025762 -0.021881
7.48549 8.35834 16.28270 0.069595 -0.056608 0.001446
1.44518 2.62197 15.80215 -0.002915 0.028808 -0.029094
1.13407 5.98427 15.45098 -0.181655 -0.007891 0.113092
7.59582 5.11662 17.99930 0.570354 0.384641 -0.137987
4.92412 5.86560 18.94558 -0.064880 -0.020440 -0.790195
3.72971 6.38222 16.83197 -0.059467 -0.506335 -1.233357
-----------------------------------------------------------------------------------
total drift: 0.053141 0.015707 0.063922
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.5202309267 eV
energy without entropy= -845.5575420551 energy(sigma->0) = -845.53266797
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.622 0.992 0.526 2.141
6 0.619 0.975 0.509 2.103
7 0.601 0.908 0.455 1.963
8 0.620 0.983 0.518 2.121
9 0.619 0.979 0.513 2.111
10 0.628 0.989 0.509 2.125
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
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 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.914 0.438 1.966
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.518 2.116
28 0.600 0.893 0.434 1.927
29 0.623 0.954 0.472 2.049
30 0.617 0.939 0.463 2.018
31 0.586 0.827 0.383 1.796
32 1.238 2.974 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.976 0.006 4.218
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 2.992 0.006 4.232
40 1.235 2.990 0.006 4.230
41 1.235 2.972 0.005 4.212
42 1.234 2.991 0.005 4.231
43 1.236 3.004 0.006 4.246
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.973 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.237 2.990 0.006 4.234
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.002 0.005 4.240
58 1.234 2.993 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 1.242 2.943 0.006 4.191
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.996 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.242 2.937 0.006 4.185
77 1.231 3.005 0.005 4.241
78 1.242 2.968 0.007 4.217
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.962 0.004 4.195
83 1.238 2.973 0.010 4.221
84 1.233 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 3.010 0.004 4.243
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.243 2.933 0.006 4.183
93 1.231 3.007 0.005 4.242
94 1.232 2.978 0.007 4.217
95 1.226 2.967 0.004 4.196
96 1.244 2.976 0.010 4.230
97 1.244 2.947 0.011 4.202
98 1.245 2.956 0.011 4.212
99 1.245 2.966 0.011 4.221
100 1.240 2.976 0.010 4.226
101 1.246 2.905 0.009 4.160
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.156 0.006 0.000 0.163
116 0.149 0.005 0.000 0.155
117 0.123 0.005 0.000 0.129
--------------------------------------------------
tot 108.04 238.97 15.94 362.95
total amount of memory used by VASP MPI-rank0 426133. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12067. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1064.035
User time (sec): 864.570
System time (sec): 199.465
Elapsed time (sec): 1064.540
Maximum memory used (kb): 944376.
Average memory used (kb): N/A
Minor page faults: 318297
Major page faults: 0
Voluntary context switches: 23818