iterations/neb0_image06_iter10_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 22:32:58
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 1.63 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 1.63 92 1.65 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 0.580 0.509 0.711- 95 1.70 92 1.71 100 1.75 94 2.17
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 0.187 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 1.63 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 0.540 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 0.577 0.654- 24 1.65 31 1.71
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.399 0.618 0.682- 117 1.09 10 1.70 31 2.17
95 0.565 0.338 0.696- 30 1.63 31 1.70
96 0.543 0.271 0.584- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.63
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 0.764- 115 0.99 31 1.75
101 0.461 0.621 0.776- 116 0.94
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.615 0.229 0.561- 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 0.790 0.521 0.770- 100 0.99
116 0.511 0.594 0.809- 101 0.94
117 0.371 0.674 0.720- 94 1.09
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
0.303515550 0.088737400 0.609141870
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342530880 0.347944620 0.536706780
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.323200880 0.595416360 0.616874940
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342400740 0.840365530 0.538928720
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813417680 0.121655290 0.616727820
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834993830 0.353102390 0.536050890
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.818007700 0.657124230 0.651640140
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.838105740 0.855990990 0.544822980
0.964938870 0.387363260 0.650613500
0.543527740 0.213737230 0.650308490
0.580243310 0.508593450 0.710660120
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303499990 0.187378180 0.552440710
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356586140 0.440240080 0.595569780
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194996990 0.406579010 0.513900130
0.263719420 0.072158670 0.356370560
0.151446180 0.072472420 0.637310100
0.010392970 0.146599630 0.336202620
0.896363950 0.230575510 0.658084770
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376485040 0.687170970 0.562085440
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374385850 0.943823960 0.591648960
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183667760 0.865603750 0.519623060
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.926972960 0.540496920 0.678458610
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.783178680 0.200351590 0.555916660
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918905560 0.428710170 0.585948600
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702735720 0.436232590 0.514538720
0.755190000 0.099409530 0.359906590
0.668193590 0.097066200 0.651070110
0.504645980 0.187864810 0.338000330
0.393355640 0.148983560 0.662550140
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.831384300 0.718482550 0.585723880
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886114570 0.978008860 0.593486920
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.690193130 0.907328720 0.519258120
0.772605710 0.623934630 0.359856240
0.669694180 0.576554500 0.654325460
0.516571310 0.683355240 0.334295690
0.399368430 0.617765480 0.681681850
0.564580820 0.338382060 0.695664310
0.542595640 0.271282140 0.584235880
0.829622600 0.780081630 0.698860460
0.121215650 0.365728540 0.672951110
0.164062050 0.647213550 0.624932770
0.700211630 0.473839730 0.764039810
0.461078390 0.621171430 0.776444560
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
0.614528420 0.229070050 0.560821010
0.081701120 0.015414820 0.618931340
0.768350280 0.858027990 0.694999000
0.147858190 0.268974080 0.674307890
0.116309550 0.613990490 0.658967930
0.789553390 0.520615690 0.769657870
0.511342260 0.594314520 0.808826120
0.370823040 0.674151000 0.720063680
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
0.30351555 0.08873740 0.60914187
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34253088 0.34794462 0.53670678
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32320088 0.59541636 0.61687494
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34240074 0.84036553 0.53892872
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81341768 0.12165529 0.61672782
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83499383 0.35310239 0.53605089
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81800770 0.65712423 0.65164014
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83810574 0.85599099 0.54482298
0.96493887 0.38736326 0.65061350
0.54352774 0.21373723 0.65030849
0.58024331 0.50859345 0.71066012
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30349999 0.18737818 0.55244071
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35658614 0.44024008 0.59556978
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19499699 0.40657901 0.51390013
0.26371942 0.07215867 0.35637056
0.15144618 0.07247242 0.63731010
0.01039297 0.14659963 0.33620262
0.89636395 0.23057551 0.65808477
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37648504 0.68717097 0.56208544
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37438585 0.94382396 0.59164896
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18366776 0.86560375 0.51962306
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92697296 0.54049692 0.67845861
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78317868 0.20035159 0.55591666
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91890556 0.42871017 0.58594860
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70273572 0.43623259 0.51453872
0.75519000 0.09940953 0.35990659
0.66819359 0.09706620 0.65107011
0.50464598 0.18786481 0.33800033
0.39335564 0.14898356 0.66255014
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83138430 0.71848255 0.58572388
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88611457 0.97800886 0.59348692
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.69019313 0.90732872 0.51925812
0.77260571 0.62393463 0.35985624
0.66969418 0.57655450 0.65432546
0.51657131 0.68335524 0.33429569
0.39936843 0.61776548 0.68168185
0.56458082 0.33838206 0.69566431
0.54259564 0.27128214 0.58423588
0.82962260 0.78008163 0.69886046
0.12121565 0.36572854 0.67295111
0.16406205 0.64721355 0.62493277
0.70021163 0.47383973 0.76403981
0.46107839 0.62117143 0.77644456
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
0.61452842 0.22907005 0.56082101
0.08170112 0.01541482 0.61893134
0.76835028 0.85802799 0.69499900
0.14785819 0.26897408 0.67430789
0.11630955 0.61399049 0.65896793
0.78955339 0.52061569 0.76965787
0.51134226 0.59431452 0.80882612
0.37082304 0.67415100 0.72006368
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95755264 0.86468562 14.27078080
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33773050 3.39048372 12.57379470
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14937280 5.80192755 14.45194869
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33646238 8.18879064 12.62584959
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92620217 1.18544808 14.44850201
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13644708 3.44074268 12.55842871
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.97092879 6.40322878 15.26641668
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16677052 8.34105012 12.76393843
9.40267313 3.77459156 15.24236488
5.29630823 2.08272397 15.23521921
5.65407649 4.95589733 16.64911788
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.95740102 1.82587295 12.94240417
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.47468946 4.28984022 13.95281822
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90011307 3.96183598 12.03948780
2.56976642 0.70313717 8.34893544
1.47574004 0.70619445 14.93069708
0.10127243 1.42851371 7.87644740
8.73445717 2.24680155 15.41739940
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66859070 6.69601383 13.16835782
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64813553 9.19692269 13.86096251
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78971743 8.43471993 12.17356277
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.03272115 5.26677495 15.89471121
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.63154368 1.95229001 13.02383762
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95410983 4.17748908 13.72741630
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84768173 4.25078995 12.05444848
7.35881302 0.96867827 8.43177642
6.51109216 0.94584411 15.25306219
4.91743192 1.83061483 7.91856357
3.83298323 1.45174348 15.52201266
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.10127466 7.00112388 13.72215163
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63458393 9.53003129 13.90402165
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72546272 8.84130139 12.16501307
7.52851727 6.07981869 8.43059684
6.52571439 5.61813155 15.32932749
5.03363615 6.65883213 7.83177245
3.89157378 6.01970452 15.97022424
5.50145618 3.29730307 16.29780084
5.28722555 2.64345998 13.68729124
8.08410809 7.60136503 16.37267922
1.18116408 3.56377593 15.76568326
1.59867312 6.30665594 14.64072496
6.82308619 4.61724596 17.89968018
4.49289538 6.05289319 18.19029469
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
5.98816157 2.23213187 13.13873516
0.79612186 0.15020694 14.50012538
7.48705100 8.36089930 16.28221417
1.44077752 2.62096951 15.79746947
1.13335747 5.98291981 15.43808979
7.69366089 5.07304588 18.03129829
4.98268261 5.79119086 18.94891952
3.61341837 6.56914307 16.86942147
--------------------------------------------------------------------------------------------------------
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 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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) : 0.4224637E+04 (-0.2384727E+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 = 45910.65846895
-Hartree energ DENC = -76040.99937057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.84759387
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02199717
eigenvalues EBANDS = -1916.95182041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.63678540 eV
energy without entropy = 4224.61478823 energy(sigma->0) = 4224.62945301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4650780E+04 (-0.4554549E+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 = 45910.65846895
-Hartree energ DENC = -76040.99937057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.84759387
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02138453
eigenvalues EBANDS = -6567.73087139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.14287822 eV
energy without entropy = -426.16426275 energy(sigma->0) = -426.15000640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139308E+03 (-0.5115897E+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 = 45910.65846895
-Hartree energ DENC = -76040.99937057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.84759387
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01678723
eigenvalues EBANDS = -7081.65703729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.07364143 eV
energy without entropy = -940.09042865 energy(sigma->0) = -940.07923717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1235093E+02 (-0.1230544E+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 = 45910.65846895
-Hartree energ DENC = -76040.99937057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.84759387
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01643930
eigenvalues EBANDS = -7094.00762206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.42457412 eV
energy without entropy = -952.44101342 energy(sigma->0) = -952.43005389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4011419E+00 (-0.4006437E+00)
number of electron 560.0000342 magnetization
augmentation part 51.8506807 magnetization
Broyden mixing:
rms(total) = 0.80836E+01 rms(broyden)= 0.80780E+01
rms(prec ) = 0.83977E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -76040.99937057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.84759387
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01633853
eigenvalues EBANDS = -7094.40866315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.82571598 eV
energy without entropy = -952.84205451 energy(sigma->0) = -952.83116216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1079851E+03 (-0.4718783E+02)
number of electron 560.0000297 magnetization
augmentation part 42.1291036 magnetization
Broyden mixing:
rms(total) = 0.37408E+01 rms(broyden)= 0.37384E+01
rms(prec ) = 0.37735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77345.03160089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.59157501
PAW double counting = 45644.49798100 -45247.71493056
entropy T*S EENTRO = 0.01161588
eigenvalues EBANDS = -5742.57090326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.84062289 eV
energy without entropy = -844.85223876 energy(sigma->0) = -844.84449485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4365240E+00 (-0.1434701E+01)
number of electron 560.0000295 magnetization
augmentation part 41.5068610 magnetization
Broyden mixing:
rms(total) = 0.14605E+01 rms(broyden)= 0.14603E+01
rms(prec ) = 0.14886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
1.2699 1.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77546.41626933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.10834288
PAW double counting = 64780.14417846 -64382.87740271
entropy T*S EENTRO = 0.01334127
eigenvalues EBANDS = -5551.75192936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.40409885 eV
energy without entropy = -844.41744013 energy(sigma->0) = -844.40854594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3306934E+00 (-0.9281637E-01)
number of electron 560.0000296 magnetization
augmentation part 41.6915414 magnetization
Broyden mixing:
rms(total) = 0.60138E+00 rms(broyden)= 0.60136E+00
rms(prec ) = 0.61859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
1.0810 1.0810 2.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77646.11599017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.13659566
PAW double counting = 74638.06232599 -74240.87246755
entropy T*S EENTRO = 0.01191485
eigenvalues EBANDS = -5455.67142421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.07340548 eV
energy without entropy = -844.08532033 energy(sigma->0) = -844.07737710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4186556E-01 (-0.4135335E-01)
number of electron 560.0000296 magnetization
augmentation part 41.6331224 magnetization
Broyden mixing:
rms(total) = 0.87908E-01 rms(broyden)= 0.87865E-01
rms(prec ) = 0.98982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
2.5077 1.0364 1.0364 1.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77770.87644331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.86072871
PAW double counting = 82412.65986246 -82015.98474155
entropy T*S EENTRO = 0.01187904
eigenvalues EBANDS = -5336.07846521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.03153992 eV
energy without entropy = -844.04341896 energy(sigma->0) = -844.03549960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1008912E-02 (-0.7182489E-02)
number of electron 560.0000296 magnetization
augmentation part 41.5869733 magnetization
Broyden mixing:
rms(total) = 0.57382E-01 rms(broyden)= 0.57345E-01
rms(prec ) = 0.66397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
2.5558 1.6646 1.0197 1.0197 0.7038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77796.73863232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.46498256
PAW double counting = 81953.90691428 -81557.21339291
entropy T*S EENTRO = 0.01234934
eigenvalues EBANDS = -5310.84040973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.03254883 eV
energy without entropy = -844.04489817 energy(sigma->0) = -844.03666528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2912432E-02 (-0.7550328E-03)
number of electron 560.0000296 magnetization
augmentation part 41.5998815 magnetization
Broyden mixing:
rms(total) = 0.33162E-01 rms(broyden)= 0.33159E-01
rms(prec ) = 0.42757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.4822 2.2462 1.0285 1.0285 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77809.02593928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.59925242
PAW double counting = 81787.18835335 -81390.41543036
entropy T*S EENTRO = 0.01218431
eigenvalues EBANDS = -5298.76369677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.02963640 eV
energy without entropy = -844.04182071 energy(sigma->0) = -844.03369783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.2442533E-02 (-0.7105272E-03)
number of electron 560.0000296 magnetization
augmentation part 41.5994594 magnetization
Broyden mixing:
rms(total) = 0.12415E-01 rms(broyden)= 0.12402E-01
rms(prec ) = 0.22309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
2.8891 2.5085 1.1328 1.1328 0.8968 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77827.21586260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.74267736
PAW double counting = 81466.68910722 -81069.85499654
entropy T*S EENTRO = 0.01213963
eigenvalues EBANDS = -5280.77589887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.02719386 eV
energy without entropy = -844.03933349 energy(sigma->0) = -844.03124041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6846744E-03 (-0.3550033E-03)
number of electron 560.0000296 magnetization
augmentation part 41.6048740 magnetization
Broyden mixing:
rms(total) = 0.13083E-01 rms(broyden)= 0.13078E-01
rms(prec ) = 0.18183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
3.0097 2.5376 1.0951 1.0951 1.1700 1.1128 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77841.13707520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.82381739
PAW double counting = 81376.33662066 -80979.45366255
entropy T*S EENTRO = 0.01219211
eigenvalues EBANDS = -5266.98541088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.02787854 eV
energy without entropy = -844.04007064 energy(sigma->0) = -844.03194257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2823915E-02 (-0.2487832E-03)
number of electron 560.0000296 magnetization
augmentation part 41.6039232 magnetization
Broyden mixing:
rms(total) = 0.88657E-02 rms(broyden)= 0.88575E-02
rms(prec ) = 0.12572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
3.4011 2.4896 1.9111 1.0431 1.0431 1.0427 0.9367 0.9843 0.9843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77849.70566337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.85600620
PAW double counting = 81417.72828704 -81020.84254604
entropy T*S EENTRO = 0.01221406
eigenvalues EBANDS = -5258.45464028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.03070245 eV
energy without entropy = -844.04291652 energy(sigma->0) = -844.03477381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4012252E-02 (-0.7804841E-04)
number of electron 560.0000296 magnetization
augmentation part 41.6036974 magnetization
Broyden mixing:
rms(total) = 0.40542E-02 rms(broyden)= 0.40499E-02
rms(prec ) = 0.63866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
4.7743 2.7962 2.5008 1.0631 1.0631 1.0869 1.0869 0.8928 0.8928 0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77859.34425475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89074656
PAW double counting = 81482.56078758 -81085.67306821
entropy T*S EENTRO = 0.01226236
eigenvalues EBANDS = -5248.85682818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.03471470 eV
energy without entropy = -844.04697707 energy(sigma->0) = -844.03880216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3195986E-02 (-0.7775856E-04)
number of electron 560.0000296 magnetization
augmentation part 41.6012837 magnetization
Broyden mixing:
rms(total) = 0.37498E-02 rms(broyden)= 0.37472E-02
rms(prec ) = 0.44068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
5.3985 2.7793 2.4569 1.0275 1.0275 1.2570 0.9566 0.9566 1.0110 1.0110
0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77865.98501200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90748925
PAW double counting = 81525.62672168 -81128.74744663
entropy T*S EENTRO = 0.01223916
eigenvalues EBANDS = -5242.22754208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.03791069 eV
energy without entropy = -844.05014985 energy(sigma->0) = -844.04199041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1054533E-02 (-0.2178453E-04)
number of electron 560.0000296 magnetization
augmentation part 41.6011060 magnetization
Broyden mixing:
rms(total) = 0.22218E-02 rms(broyden)= 0.22202E-02
rms(prec ) = 0.27443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6592
5.6089 2.7704 2.4672 1.3493 1.0048 1.0048 0.9901 0.9901 0.9881 0.9881
0.8745 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77867.16609471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90481476
PAW double counting = 81501.57394483 -81104.69456296
entropy T*S EENTRO = 0.01223246
eigenvalues EBANDS = -5241.04493955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.03896522 eV
energy without entropy = -844.05119768 energy(sigma->0) = -844.04304271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.5697113E-03 (-0.3086835E-05)
number of electron 560.0000296 magnetization
augmentation part 41.6014116 magnetization
Broyden mixing:
rms(total) = 0.14564E-02 rms(broyden)= 0.14561E-02
rms(prec ) = 0.18849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8163
6.8668 2.9476 2.5420 2.2780 0.9538 0.9538 1.0985 1.0985 1.0358 1.0358
0.8937 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77867.68364472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.90175626
PAW double counting = 81497.63230367 -81100.75317241
entropy T*S EENTRO = 0.01224302
eigenvalues EBANDS = -5240.52466069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.03953493 eV
energy without entropy = -844.05177796 energy(sigma->0) = -844.04361594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.7292490E-03 (-0.4127289E-05)
number of electron 560.0000296 magnetization
augmentation part 41.6017471 magnetization
Broyden mixing:
rms(total) = 0.69105E-03 rms(broyden)= 0.69026E-03
rms(prec ) = 0.89241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8214
7.1463 3.3254 2.5488 2.3733 1.3319 0.9775 0.9775 1.0811 1.0811 0.9298
0.8851 0.8851 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77868.37001471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89689287
PAW double counting = 81492.02818150 -81095.14996232
entropy T*S EENTRO = 0.01224621
eigenvalues EBANDS = -5239.83324768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.04026418 eV
energy without entropy = -844.05251040 energy(sigma->0) = -844.04434626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.1628556E-03 (-0.2172715E-05)
number of electron 560.0000296 magnetization
augmentation part 41.6017372 magnetization
Broyden mixing:
rms(total) = 0.42786E-03 rms(broyden)= 0.42708E-03
rms(prec ) = 0.54382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8283
7.5626 3.5848 2.7058 2.4374 1.4485 0.9543 0.9543 1.1272 1.1272 1.0105
1.0105 0.9261 0.9261 0.8245 0.8245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77868.53711661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89786861
PAW double counting = 81491.99655052 -81095.11889971
entropy T*S EENTRO = 0.01224392
eigenvalues EBANDS = -5239.66671371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.04042704 eV
energy without entropy = -844.05267096 energy(sigma->0) = -844.04450835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7626963E-04 (-0.6015637E-06)
number of electron 560.0000296 magnetization
augmentation part 41.6016911 magnetization
Broyden mixing:
rms(total) = 0.42087E-03 rms(broyden)= 0.42076E-03
rms(prec ) = 0.47415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8407
7.6622 3.8097 2.7680 2.4619 1.7745 0.9767 0.9767 1.2202 1.2202 0.9501
0.9501 1.0599 1.0599 0.8350 0.8634 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77868.57655371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89894629
PAW double counting = 81491.31573750 -81094.43765838
entropy T*S EENTRO = 0.01224290
eigenvalues EBANDS = -5239.62885785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.04050331 eV
energy without entropy = -844.05274621 energy(sigma->0) = -844.04458428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3114162E-04 (-0.3312970E-06)
number of electron 560.0000296 magnetization
augmentation part 41.6016751 magnetization
Broyden mixing:
rms(total) = 0.23557E-03 rms(broyden)= 0.23547E-03
rms(prec ) = 0.26707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8728
7.7903 4.2606 2.8825 2.4677 2.1578 1.4561 0.9703 0.9703 1.1176 1.1176
1.0618 1.0618 0.9412 0.9412 0.9321 0.8540 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77868.57462428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89934344
PAW double counting = 81492.19653274 -81095.31785790
entropy T*S EENTRO = 0.01224276
eigenvalues EBANDS = -5239.63181115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.04053445 eV
energy without entropy = -844.05277721 energy(sigma->0) = -844.04461537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1000689E-04 (-0.1774254E-06)
number of electron 560.0000296 magnetization
augmentation part 41.6016664 magnetization
Broyden mixing:
rms(total) = 0.14271E-03 rms(broyden)= 0.14259E-03
rms(prec ) = 0.15995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
7.8175 4.6633 2.9280 2.5210 2.1505 1.9220 0.9867 0.9867 1.1538 1.1538
1.0703 1.0703 0.9107 0.9107 0.9465 0.8672 0.8672 0.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77868.58180805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89972491
PAW double counting = 81492.77233250 -81095.89346216
entropy T*S EENTRO = 0.01224477
eigenvalues EBANDS = -5239.62521638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.04054446 eV
energy without entropy = -844.05278923 energy(sigma->0) = -844.04462605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2306238E-05 (-0.7032645E-07)
number of electron 560.0000296 magnetization
augmentation part 41.6016664 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45910.65846895
-Hartree energ DENC = -77868.59079896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.89981880
PAW double counting = 81492.65626262 -81095.77744825
entropy T*S EENTRO = 0.01224505
eigenvalues EBANDS = -5239.61626596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.04054676 eV
energy without entropy = -844.05279182 energy(sigma->0) = -844.04462845
--------------------------------------------------------------------------------------------------------
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 -90.2844 2 -90.2942 3 -90.2077 4 -89.9841 5 -90.0664
6 -90.2341 7 -90.4793 8 -90.1795 9 -90.2412 10 -90.3663
11 -89.9604 12 -90.3922 13 -90.2228 14 -90.2625 15 -90.4231
16 -90.2727 17 -91.0816 18 -89.9956 19 -90.3498 20 -90.2038
21 -90.3537 22 -90.2161 23 -90.1708 24 -90.5038 25 -89.9779
26 -90.5265 27 -90.1997 28 -91.1127 29 -90.6987 30 -90.4575
31 -91.1005 32 -75.4817 33 -76.2721 34 -76.1554 35 -76.0550
36 -76.4943 37 -76.0982 38 -76.1496 39 -75.9835 40 -76.0818
41 -76.2556 42 -76.0914 43 -75.7717 44 -76.1810 45 -76.2900
46 -76.1814 47 -76.5874 48 -75.5089 49 -75.9856 50 -76.1099
51 -76.1146 52 -76.4721 53 -76.1961 54 -76.1636 55 -76.2274
56 -76.0719 57 -76.2937 58 -76.0731 59 -76.3329 60 -76.1164
61 -76.0716 62 -76.3560 63 -75.5089 64 -76.4612 65 -76.1360
66 -76.8253 67 -76.5398 68 -76.3869 69 -76.1203 70 -76.4851
71 -76.0925 72 -76.3055 73 -76.0752 74 -76.4545 75 -76.2500
76 -76.7047 77 -76.2730 78 -76.3187 79 -75.5332 80 -76.0764
81 -76.0959 82 -76.4194 83 -76.5312 84 -76.2003 85 -76.1615
86 -76.8389 87 -76.0716 88 -76.4774 89 -76.0595 90 -76.3882
91 -76.1637 92 -75.9428 93 -76.1770 94 -76.8696 95 -76.0796
96 -76.3766 97 -76.1749 98 -76.2691 99 -75.9748 100 -75.1228
101 -74.6346 102 -38.9689 103 -40.7088 104 -39.0074 105 -40.6770
106 -38.9782 107 -40.7445 108 -39.0088 109 -40.7372 110 -40.3830
111 -40.2828 112 -40.4551 113 -40.1494 114 -40.0148 115 -39.3063
116 -39.2590 117 -39.3662
E-fermi : -1.1977 XC(G=0): -6.1508 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.2337 2.00000
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258 -3.0586 2.00000
259 -3.0494 2.00000
260 -3.0337 2.00000
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262 -2.9812 2.00000
263 -2.9766 2.00000
264 -2.9439 2.00000
265 -2.8970 2.00000
266 -2.8665 2.00000
267 -2.8366 2.00000
268 -2.8156 2.00000
269 -2.8098 2.00000
270 -2.7438 2.00000
271 -2.7057 2.00000
272 -2.6951 2.00000
273 -2.6581 2.00000
274 -2.5962 2.00000
275 -2.5508 2.00000
276 -2.5304 2.00000
277 -2.4875 2.00000
278 -2.4572 2.00000
279 -1.7150 2.00156
280 -1.3658 1.99918
281 2.2966 -0.00000
282 3.0287 -0.00000
283 3.1634 -0.00000
284 3.7191 -0.00000
285 4.2406 0.00000
286 4.4074 0.00000
287 4.4366 0.00000
288 4.4493 0.00000
289 4.6447 0.00000
290 4.6910 0.00000
291 4.7553 0.00000
292 4.9325 0.00000
293 5.1273 0.00000
294 5.1967 0.00000
295 5.2163 0.00000
296 5.2423 0.00000
297 5.3082 0.00000
298 5.3507 0.00000
299 5.4323 0.00000
300 5.4984 0.00000
301 5.5379 0.00000
302 5.5617 0.00000
303 5.6803 0.00000
304 5.7257 0.00000
305 5.8081 0.00000
306 5.8667 0.00000
307 5.9149 0.00000
308 5.9910 0.00000
309 6.0666 0.00000
310 6.0958 0.00000
311 6.1325 0.00000
312 6.1613 0.00000
313 6.2195 0.00000
314 6.2250 0.00000
315 6.2981 0.00000
316 6.3223 0.00000
317 6.3462 0.00000
318 6.3599 0.00000
319 6.4061 0.00000
320 6.4233 0.00000
321 6.4893 0.00000
322 6.5211 0.00000
323 6.5695 0.00000
324 6.6100 0.00000
325 6.6299 0.00000
326 6.6575 0.00000
327 6.7063 0.00000
328 6.7226 0.00000
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330 6.7816 0.00000
331 6.8171 0.00000
332 6.8260 0.00000
333 6.8317 0.00000
334 6.8650 0.00000
335 6.9074 0.00000
336 6.9225 0.00000
337 6.9293 0.00000
338 6.9838 0.00000
339 7.0122 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8541 2.00000
3 -21.7601 2.00000
4 -21.6671 2.00000
5 -21.5604 2.00000
6 -21.5337 2.00000
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337 6.9838 0.00000
338 6.9865 0.00000
339 7.0417 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.207 26.803 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.803 37.407 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.003 -0.005 7.987 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-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
0.201 -0.119 5.979 0.059 -0.118 -1.968 -0.016 0.046
0.014 -0.009 0.059 6.440 0.021 -0.016 -2.147 -0.009
0.075 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.964
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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 57432.07053 57498.69304-69020.29367 -28.96850 324.00667 -134.93244
Hartree 67467.63647 67201.39834-56800.39877 17.74801 348.93190 -74.35998
E(xc) -2608.75806 -2607.05704 -2608.31710 0.70463 -0.12035 -0.20665
Local ************************117925.42956 27.89435 -685.79492 177.00968
n-local -802.98642 -794.68373 -781.48395 -10.55487 -2.30486 -2.86130
augment 336.28902 330.98180 328.93817 0.45398 0.85758 2.44478
Kinetic 10540.81429 10456.53361 10423.08396 3.78737 11.26090 35.82120
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.8383072 -33.5247119 -49.4446081 11.0649904 -3.1630889 2.9152928
in kB -17.1693414 -24.1458934 -35.6120654 7.9694668 -2.2781883 2.0997153
external PRESSURE = -25.6424334 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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-.747E+02 0.592E+02 -.902E+03 0.597E+02 -.852E+02 0.916E+03 0.148E+02 0.267E+02 -.155E+02 0.724E-04 -.293E-03 0.534E-03
0.111E+03 -.117E+03 -.786E+03 -.134E+03 0.131E+03 0.764E+03 0.240E+02 -.151E+02 0.184E+02 -.119E-03 -.101E-03 0.358E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.370E-04 -.111E-03 -.285E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.536E-04 0.616E-05 -.196E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.405E-04 -.673E-04 0.262E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 0.410E-04 0.111E-03 -.177E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.255E-04 -.952E-04 -.393E-05
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.944E-04 0.117E-06 -.196E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.421E-04 -.884E-04 0.433E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.932E-04 0.110E-03 -.176E-03
-.305E+02 0.389E+02 -.275E+02 0.361E+02 -.422E+02 0.227E+02 -.556E+01 0.321E+01 0.460E+01 0.478E-04 -.588E-04 0.231E-04
0.455E+02 0.540E+02 -.953E+02 -.513E+02 -.587E+02 0.920E+02 0.576E+01 0.462E+01 0.338E+01 -.380E-04 -.118E-04 0.546E-04
0.482E+02 -.752E+02 -.146E+03 -.533E+02 0.819E+02 0.145E+03 0.505E+01 -.662E+01 0.522E+00 0.542E-05 -.735E-05 0.863E-04
-.253E+02 0.748E+02 -.161E+03 0.277E+02 -.827E+02 0.162E+03 -.234E+01 0.783E+01 -.387E+00 -.354E-04 0.697E-04 0.153E-03
0.268E+02 -.334E+01 -.198E+03 -.309E+02 0.836E+00 0.204E+03 0.404E+01 0.256E+01 -.655E+01 0.228E-04 0.352E-04 0.485E-04
-.821E+02 -.345E+02 -.156E+03 0.879E+02 0.377E+02 0.157E+03 -.681E+01 -.332E+01 -.121E+01 -.808E-06 -.528E-04 0.587E-04
-.301E+02 0.105E+02 -.181E+03 0.358E+02 -.135E+02 0.190E+03 -.483E+01 0.262E+01 -.744E+01 0.230E-04 -.526E-04 0.330E-04
0.425E+02 -.634E+02 -.178E+03 -.428E+02 0.642E+02 0.181E+03 0.126E+01 -.266E+01 -.443E+01 -.353E-04 0.493E-04 0.160E-03
-----------------------------------------------------------------------------------------------
-.940E+02 -.830E+02 0.378E+02 0.291E-12 -.398E-12 0.230E-11 0.940E+02 0.830E+02 -.378E+02 0.235E-03 -.572E-03 0.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.006407 0.070190 0.100984
3.60745 1.20693 7.19747 -0.074725 -0.058146 -0.044715
2.95755 0.86469 14.27078 -0.165154 -0.097454 -0.122071
0.94443 3.87244 3.50819 -0.010511 -0.031732 0.003620
0.87618 3.72096 10.83849 -0.161384 0.430494 -0.551293
3.39064 3.61268 5.35788 -0.006545 0.016598 -0.053807
3.33773 3.39048 12.57379 0.069748 0.156639 0.201609
1.22142 6.14950 8.95038 -0.098364 -0.199036 0.224175
3.66488 6.08197 7.18600 -0.022489 0.004020 0.068521
3.14937 5.80193 14.45195 -0.308668 0.358146 -0.023424
1.07195 8.73013 3.43572 0.006176 -0.004543 -0.001859
0.82611 8.53496 10.86184 0.264118 -0.133903 -0.054036
3.47007 8.49364 5.35472 -0.006744 -0.039183 -0.058204
3.33646 8.18879 12.62585 0.027308 -0.156875 0.026068
6.05402 1.68671 9.06180 0.031110 -0.050164 -0.179521
8.43817 0.96283 7.22206 0.070997 -0.023574 -0.075569
7.92620 1.18545 14.44850 0.121546 0.024613 -0.032907
5.77992 3.59475 3.48153 0.051683 -0.010517 0.012704
5.81259 4.13731 10.80144 -0.156748 0.841543 -0.162346
8.21829 3.38571 5.37797 0.022871 0.045254 -0.055306
8.13645 3.44074 12.55843 -0.093193 0.050495 0.028585
6.12592 6.61369 9.02469 -0.051674 -0.064904 0.136704
8.50051 5.89070 7.14882 0.053479 0.026807 0.050009
7.97093 6.40323 15.26642 -0.618005 -0.307336 0.082180
5.85112 8.47203 3.45956 0.038389 -0.001023 0.025602
5.71534 9.01134 10.85393 0.421328 -0.658835 0.631715
8.31669 8.28469 5.30648 -0.001503 0.012679 -0.081510
8.16677 8.34105 12.76394 -0.039308 -0.018653 0.070298
9.40267 3.77459 15.24236 -0.135528 0.078316 0.139902
5.29631 2.08272 15.23522 0.044211 0.941935 0.643146
5.65408 4.95590 16.64912 1.002019 0.404878 2.110996
0.66226 0.16681 2.42295 -0.009964 -0.014635 0.006887
0.75887 0.29854 10.27441 -0.114607 0.016505 -0.085182
2.90234 2.36454 6.28998 0.002185 0.015347 0.022091
2.95740 1.82587 12.94240 -0.005903 0.022030 0.018703
1.46938 2.63659 2.52250 0.007681 0.036107 -0.001621
1.48663 2.71351 9.72389 -0.018972 -0.150121 -0.087941
4.03951 4.78911 6.27773 0.021739 -0.080246 -0.020093
3.47469 4.28984 13.95282 0.090889 0.325955 0.413824
4.49760 3.02877 4.31449 0.030732 -0.021097 -0.002411
4.33448 3.67200 11.26242 -0.496555 -0.669095 1.300880
2.13493 4.26225 4.55615 -0.042318 0.020996 0.007209
1.90011 3.96184 12.03949 0.053866 0.021610 0.068272
2.56977 0.70314 8.34894 0.031721 -0.002724 -0.029431
1.47574 0.70619 14.93070 -0.068264 -0.033240 -0.031545
0.10127 1.42851 7.87645 -0.035003 0.025668 -0.038859
8.73446 2.24680 15.41740 0.010565 -0.004878 -0.025085
0.45962 5.08884 2.57202 -0.005868 -0.007337 0.014487
0.65559 5.15467 10.10537 -0.239562 0.141044 -0.417517
2.96912 7.25033 6.28584 -0.015677 0.054694 -0.020749
3.66859 6.69601 13.16836 0.024606 0.035133 0.397412
1.58035 7.44972 2.50044 0.003868 -0.006505 0.004294
1.36834 7.60243 9.65692 -0.026323 0.113530 0.028155
4.07443 9.68731 6.28742 0.021023 -0.035285 0.008884
3.64814 9.19692 13.86096 0.001306 0.008067 0.018991
4.60886 7.90561 4.34981 0.018938 0.002970 0.013999
4.25067 8.49844 11.33230 0.313045 0.126065 -0.316159
2.24022 9.12930 4.50392 -0.027395 0.024307 0.012911
1.78972 8.43472 12.17356 -0.008271 -0.014780 0.012096
2.66471 5.64461 8.39878 0.057696 0.020928 -0.074903
0.24468 6.27738 7.66230 -0.012616 0.060459 -0.078924
9.03272 5.26677 15.89471 0.084606 -0.049956 -0.004207
5.40179 9.64412 2.45033 0.006762 -0.016561 0.000114
5.57307 0.80063 10.34514 0.077070 -0.047249 0.227033
7.93010 1.91788 6.01076 -0.026676 0.030690 0.025916
7.63154 1.95229 13.02384 0.002269 -0.065997 0.037285
6.30340 2.32626 2.53849 -0.015820 0.020686 0.001364
6.38445 3.18246 9.61212 0.063472 -0.068548 0.161583
8.53081 4.35370 6.64493 -0.007833 -0.094910 -0.048716
8.95411 4.17749 13.72742 0.076447 0.032409 0.013313
9.46665 3.22759 4.35691 0.060075 -0.028898 -0.014350
9.18737 3.20005 11.41404 1.219617 -0.324249 -1.867463
6.94432 3.96806 4.55966 -0.050351 0.014960 0.001272
6.84768 4.25079 12.05445 -0.046530 0.005134 -0.056298
7.35881 0.96868 8.43178 -0.082810 0.025108 0.063399
6.51109 0.94584 15.25306 -0.046576 -0.109771 -0.011642
4.91743 1.83061 7.91856 0.058992 0.011896 0.066744
3.83298 1.45174 15.52201 -0.040982 -0.165072 -0.001275
5.36508 4.78358 2.47861 -0.006679 0.001907 -0.020192
5.69316 5.66081 10.26478 -0.192664 0.053972 -0.341732
8.01512 6.79763 5.89224 -0.029934 0.044473 -0.010117
8.10127 7.00112 13.72215 0.145189 0.040329 -0.061157
6.34351 7.18914 2.52059 0.007536 0.014595 0.001652
6.28342 8.11344 9.62901 -0.015226 0.106979 -0.080203
8.63301 9.22321 6.59846 0.010107 -0.032935 0.005369
8.63458 9.53003 13.90402 -0.009034 0.105569 0.028324
9.56397 8.15141 4.28599 0.067539 -0.026125 -0.000449
9.09184 8.09275 11.38789 -0.687120 0.308466 1.651399
7.04670 8.88143 4.49138 -0.066173 0.044402 -0.016473
6.72546 8.84130 12.16501 -0.071569 0.032283 -0.056384
7.52852 6.07982 8.43060 -0.015322 -0.010319 -0.023500
6.52571 5.61813 15.32933 -1.254641 -0.123673 1.026867
5.03364 6.65883 7.83177 -0.008499 0.019396 -0.062076
3.89157 6.01970 15.97022 0.136966 0.005462 -0.060150
5.50146 3.29730 16.29780 -0.690058 1.305348 -0.119422
5.28723 2.64346 13.68729 -0.130600 -0.051337 -0.116882
8.08411 7.60137 16.37268 0.145913 0.033719 0.067428
1.18116 3.56378 15.76568 0.003675 0.068107 -0.058137
1.59867 6.30666 14.64072 0.251528 -0.136220 0.193619
6.82309 4.61725 17.89968 -0.195222 0.692699 -0.563423
4.49290 6.05289 18.19029 0.564231 -1.042044 -3.334244
0.96997 1.11061 2.51920 0.002238 -0.015293 -0.011008
1.91101 2.92067 1.70578 0.006750 -0.015771 -0.000206
0.89969 5.98315 2.57297 0.008535 0.006279 -0.006507
2.01151 7.69841 1.66639 -0.000560 -0.012859 0.014425
5.73694 0.83651 2.53741 0.004566 -0.011503 -0.026527
6.67964 2.59178 1.68331 0.001763 -0.011259 0.002539
5.73957 5.70577 2.54378 0.014150 0.015855 -0.007744
6.73312 7.44186 1.66745 0.006399 -0.018381 0.008757
5.98816 2.23213 13.13874 0.076273 -0.034779 -0.130906
0.79612 0.15021 14.50013 -0.012052 0.014095 0.011433
7.48705 8.36090 16.28221 -0.038053 0.049635 0.011443
1.44078 2.62097 15.79747 0.033102 -0.068804 0.014759
1.13336 5.98292 15.43809 -0.067135 0.062270 -0.043786
7.69366 5.07305 18.03130 -1.078934 -0.078808 -0.449095
4.98268 5.79119 18.94892 0.912677 -0.321897 1.624285
3.61342 6.56914 16.86942 1.008016 -1.821705 -1.834978
-----------------------------------------------------------------------------------
total drift: 0.051128 -0.000749 0.053904
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.0405467639 eV
energy without entropy= -844.0527918162 energy(sigma->0) = -844.04462845
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.603 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 0.620 0.944 0.462 2.027
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 2.235
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 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.938
29 0.622 0.952 0.471 2.045
30 0.627 0.976 0.495 2.098
31 0.590 0.746 0.302 1.637
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 2.973 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 2.980 0.006 4.224
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 2.991 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 4.262
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 4.204
77 1.231 3.005 0.005 4.241
78 1.245 2.974 0.008 4.227
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 2.942 0.006 4.188
93 1.231 3.007 0.005 4.242
94 1.234 2.917 0.006 4.157
95 1.232 2.960 0.004 4.196
96 1.246 2.983 0.011 4.240
97 1.243 2.958 0.011 4.212
98 1.246 2.957 0.011 4.214
99 1.246 2.952 0.011 4.209
100 1.243 2.913 0.009 4.164
101 1.259 2.855 0.009 4.123
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 0.147 0.005 0.000 0.152
116 0.166 0.007 0.001 0.173
117 0.112 0.004 0.000 0.116
--------------------------------------------------
tot 108.07 238.80 15.90 362.77
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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): 1048.661
User time (sec): 857.713
System time (sec): 190.948
Elapsed time (sec): 1048.626
Maximum memory used (kb): 943392.
Average memory used (kb): N/A
Minor page faults: 302396
Major page faults: 0
Voluntary context switches: 22278