./iterations/neb0_image06_iter51_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 13:13:27
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.347 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.593 0.615- 39 1.61 99 1.63 51 1.63 94 1.65
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 51 1.61 57 1.62 55 1.62 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.618- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.653- 92 1.62 97 1.65 82 1.68 62 1.69
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.538 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.578 0.514 0.716- 95 1.66 92 1.68 100 1.69 101 1.76 94 2.08
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.302 0.188 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.355 0.439 0.594- 10 1.61 7 1.63
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.638- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.659- 17 1.65 29 1.67
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.378 0.689 0.563- 14 1.61 10 1.63
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 0.592- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 14 1.63 12 1.64
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.919 0.538 0.679- 29 1.66 24 1.69
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.65
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.920 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.110 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.63 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.718 0.586- 28 1.66 24 1.68
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.881 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.590 0.662- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.601 0.675- 117 1.01 10 1.65 31 2.08
95 0.545 0.354 0.696- 30 1.61 31 1.66
96 0.541 0.275 0.584- 110 0.99 30 1.66
97 0.834 0.784 0.700- 112 0.97 24 1.65
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.169 0.649 0.628- 114 0.97 10 1.63
100 0.698 0.482 0.767- 115 0.97 31 1.69
101 0.469 0.593 0.766- 116 0.96 31 1.76
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.612 0.228 0.561- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.859 0.696- 97 0.97
113 0.148 0.271 0.674- 98 0.98
114 0.116 0.614 0.660- 99 0.97
115 0.783 0.532 0.765- 100 0.97
116 0.510 0.604 0.803- 101 0.96
117 0.384 0.642 0.713- 94 1.01
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
0.302951810 0.089215460 0.609359050
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342366390 0.347323140 0.536529110
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322261890 0.592547670 0.614980980
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342944090 0.840798210 0.539214620
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810559500 0.124097830 0.617563980
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834862680 0.353526620 0.536043610
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811986930 0.658542940 0.653447170
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837015970 0.855988790 0.545304180
0.963142220 0.387326630 0.650790810
0.538217610 0.227286080 0.651664020
0.578221780 0.513932850 0.716159220
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302033350 0.187694740 0.552586620
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.354961730 0.438810780 0.594495340
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195461470 0.407323860 0.513503060
0.263719420 0.072158670 0.356370560
0.150838370 0.072153080 0.637539810
0.010392970 0.146599630 0.336202620
0.896673190 0.230949880 0.658562290
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378038820 0.689440250 0.563191620
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374858850 0.945113790 0.591572860
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183925850 0.863923020 0.519722770
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919493340 0.537594220 0.679224050
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782223660 0.201175820 0.556208670
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919887040 0.428841010 0.585790770
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703045400 0.436893910 0.514358180
0.755190000 0.099409530 0.359906590
0.665487290 0.110412660 0.653230880
0.504645980 0.187864810 0.338000330
0.392006430 0.150526160 0.662970550
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828518720 0.717906180 0.586499820
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.880882750 0.978573790 0.594738070
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689625240 0.906802670 0.519125210
0.772605710 0.623934630 0.359856240
0.661317310 0.589998560 0.661652360
0.516571310 0.683355240 0.334295690
0.410812290 0.600742210 0.674841100
0.544633230 0.354053700 0.695600960
0.540615620 0.275267040 0.583599180
0.833597760 0.783503900 0.699910450
0.119821150 0.367733010 0.672994790
0.168582250 0.649107120 0.628228760
0.697616800 0.482385800 0.767015550
0.469118460 0.593420460 0.766004920
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
0.612340930 0.227757280 0.561470460
0.081460220 0.015317200 0.618975330
0.768974080 0.859006470 0.695578510
0.147684880 0.271149740 0.674247900
0.115720790 0.613942020 0.660321300
0.783358120 0.532140340 0.764623640
0.510163130 0.603962820 0.802897710
0.383538380 0.642484490 0.712612600
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
0.30295181 0.08921546 0.60935905
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34236639 0.34732314 0.53652911
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32226189 0.59254767 0.61498098
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34294409 0.84079821 0.53921462
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81055950 0.12409783 0.61756398
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83486268 0.35352662 0.53604361
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81198693 0.65854294 0.65344717
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83701597 0.85598879 0.54530418
0.96314222 0.38732663 0.65079081
0.53821761 0.22728608 0.65166402
0.57822178 0.51393285 0.71615922
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30203335 0.18769474 0.55258662
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35496173 0.43881078 0.59449534
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19546147 0.40732386 0.51350306
0.26371942 0.07215867 0.35637056
0.15083837 0.07215308 0.63753981
0.01039297 0.14659963 0.33620262
0.89667319 0.23094988 0.65856229
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37803882 0.68944025 0.56319162
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37485885 0.94511379 0.59157286
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18392585 0.86392302 0.51972277
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91949334 0.53759422 0.67922405
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78222366 0.20117582 0.55620867
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91988704 0.42884101 0.58579077
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70304540 0.43689391 0.51435818
0.75519000 0.09940953 0.35990659
0.66548729 0.11041266 0.65323088
0.50464598 0.18786481 0.33800033
0.39200643 0.15052616 0.66297055
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82851872 0.71790618 0.58649982
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88088275 0.97857379 0.59473807
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68962524 0.90680267 0.51912521
0.77260571 0.62393463 0.35985624
0.66131731 0.58999856 0.66165236
0.51657131 0.68335524 0.33429569
0.41081229 0.60074221 0.67484110
0.54463323 0.35405370 0.69560096
0.54061562 0.27526704 0.58359918
0.83359776 0.78350390 0.69991045
0.11982115 0.36773301 0.67299479
0.16858225 0.64910712 0.62822876
0.69761680 0.48238580 0.76701555
0.46911846 0.59342046 0.76600492
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
0.61234093 0.22775728 0.56147046
0.08146022 0.01531720 0.61897533
0.76897408 0.85900647 0.69557851
0.14768488 0.27114974 0.67424790
0.11572079 0.61394202 0.66032130
0.78335812 0.53214034 0.76462364
0.51016313 0.60396282 0.80289771
0.38353838 0.64248449 0.71261260
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95205938 0.86934399 14.27586883
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33612766 3.38442782 12.56963230
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14022298 5.77397411 14.40757761
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34175696 8.19300681 12.63254757
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89835115 1.20924897 14.46809130
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13516911 3.44487651 12.55825816
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.91226048 6.41705314 15.30875120
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15615146 8.34102869 12.77521183
9.38516600 3.77423463 15.24651884
5.24456462 2.21474830 15.26697613
5.63437806 5.00792615 16.77794904
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94310961 1.82895761 12.94582251
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.45886068 4.27591266 13.92764659
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90463911 3.96909404 12.03018537
2.56976642 0.70313717 8.34893544
1.46981735 0.70308270 14.93607866
0.10127243 1.42851371 7.87644740
8.73747050 2.25044953 15.42858659
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68373123 6.71812642 13.19427305
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65274459 9.20949121 13.85917966
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79223234 8.41834236 12.17589874
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95983734 5.23849011 15.91264369
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62223765 1.96032157 13.03067873
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96367368 4.17876403 13.72371871
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85069935 4.25723407 12.05021885
7.35881302 0.96867827 8.43177642
6.48472111 1.07589629 15.30368402
4.91743192 1.83061483 7.91856357
3.81983610 1.46677507 15.53186189
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07335153 6.99550755 13.74033010
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.58360340 9.53553615 13.93333319
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71992902 8.83617539 12.16189930
7.52851727 6.07981869 8.43059684
6.44408749 5.74913477 15.50097976
5.03363615 6.65883213 7.83177245
4.00308641 5.85382433 15.80996134
5.30708048 3.45001255 16.29631670
5.26793160 2.68229012 13.67237484
8.12284332 7.63471272 16.39727805
1.16757563 3.58330812 15.76670658
1.64271939 6.32510749 14.71794236
6.79780134 4.70052160 17.96939486
4.57124039 5.78247886 17.94571814
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
5.96684597 2.21933982 13.15395027
0.79377445 0.14925570 14.50115596
7.49312951 8.37043393 16.29579075
1.43908873 2.64216983 15.79606404
1.12762041 5.98244750 15.46979611
7.63329220 5.18534576 17.91335796
4.97119279 5.88520699 18.81003062
3.73732071 6.26057447 16.69485996
--------------------------------------------------------------------------------------------------------
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 426129. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12063. 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) : 0.4238854E+04 (-0.2386204E+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 = 45998.42780307
-Hartree energ DENC = -76106.52902004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21682365
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01099360
eigenvalues EBANDS = -1926.31078544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.85374404 eV
energy without entropy = 4238.86473764 energy(sigma->0) = 4238.85740858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667334E+04 (-0.4570352E+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 = 45998.42780307
-Hartree energ DENC = -76106.52902004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21682365
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02125145
eigenvalues EBANDS = -6593.67668720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.47991267 eV
energy without entropy = -428.50116412 energy(sigma->0) = -428.48699649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138355E+03 (-0.5115904E+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 = 45998.42780307
-Hartree energ DENC = -76106.52902004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21682365
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01785079
eigenvalues EBANDS = -7107.50881638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.31544251 eV
energy without entropy = -942.33329330 energy(sigma->0) = -942.32139278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1226353E+02 (-0.1221746E+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 = 45998.42780307
-Hartree energ DENC = -76106.52902004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21682365
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01800769
eigenvalues EBANDS = -7119.77249976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.57896899 eV
energy without entropy = -954.59697668 energy(sigma->0) = -954.58497155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3964908E+00 (-0.3959402E+00)
number of electron 560.0000353 magnetization
augmentation part 51.8983458 magnetization
Broyden mixing:
rms(total) = 0.81105E+01 rms(broyden)= 0.81049E+01
rms(prec ) = 0.84225E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -76106.52902004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.21682365
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01780572
eigenvalues EBANDS = -7120.16878858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.97545978 eV
energy without entropy = -954.99326550 energy(sigma->0) = -954.98139502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079724E+03 (-0.4700382E+02)
number of electron 560.0000304 magnetization
augmentation part 42.2613868 magnetization
Broyden mixing:
rms(total) = 0.37512E+01 rms(broyden)= 0.37489E+01
rms(prec ) = 0.37841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77419.02714362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.99868266
PAW double counting = 45827.00459430 -45430.35356315
entropy T*S EENTRO = 0.01168025
eigenvalues EBANDS = -5759.78226575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00304126 eV
energy without entropy = -847.01472150 energy(sigma->0) = -847.00693467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4549199E+00 (-0.1453963E+01)
number of electron 560.0000302 magnetization
augmentation part 41.5751176 magnetization
Broyden mixing:
rms(total) = 0.14573E+01 rms(broyden)= 0.14571E+01
rms(prec ) = 0.14856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.2762 1.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77633.46768484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.09971348
PAW double counting = 65359.81112432 -64962.84476489
entropy T*S EENTRO = 0.01160681
eigenvalues EBANDS = -5556.30309028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54812134 eV
energy without entropy = -846.55972815 energy(sigma->0) = -846.55199028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3497994E+00 (-0.9613227E-01)
number of electron 560.0000304 magnetization
augmentation part 41.7900789 magnetization
Broyden mixing:
rms(total) = 0.59676E+00 rms(broyden)= 0.59675E+00
rms(prec ) = 0.61460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0845 1.0845 2.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77736.73230209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01913611
PAW double counting = 75259.63767989 -74862.72257150
entropy T*S EENTRO = 0.01161113
eigenvalues EBANDS = -5456.55684954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19832195 eV
energy without entropy = -846.20993309 energy(sigma->0) = -846.20219233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6675602E-01 (-0.4214689E-01)
number of electron 560.0000303 magnetization
augmentation part 41.7145485 magnetization
Broyden mixing:
rms(total) = 0.86305E-01 rms(broyden)= 0.86261E-01
rms(prec ) = 0.98841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
2.5181 1.0371 1.0371 1.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77870.36436787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95349056
PAW double counting = 83123.81653653 -82727.46887410
entropy T*S EENTRO = 0.01160626
eigenvalues EBANDS = -5328.22493137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13156594 eV
energy without entropy = -846.14317220 energy(sigma->0) = -846.13543469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3614318E-02 (-0.6884669E-02)
number of electron 560.0000303 magnetization
augmentation part 41.6720350 magnetization
Broyden mixing:
rms(total) = 0.57492E-01 rms(broyden)= 0.57462E-01
rms(prec ) = 0.67977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
2.5575 1.6778 1.0244 1.0244 0.6842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77897.82334038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51521877
PAW double counting = 82668.75354496 -82272.36561680
entropy T*S EENTRO = 0.01160446
eigenvalues EBANDS = -5301.36433668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12795162 eV
energy without entropy = -846.13955608 energy(sigma->0) = -846.13181977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5493252E-02 (-0.6723064E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6855900 magnetization
Broyden mixing:
rms(total) = 0.32139E-01 rms(broyden)= 0.32136E-01
rms(prec ) = 0.43565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
2.4895 2.2886 1.0341 1.0341 1.0234 1.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77912.05504501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64117736
PAW double counting = 82461.91567327 -82065.44070635
entropy T*S EENTRO = 0.01160659
eigenvalues EBANDS = -5287.34013828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12245837 eV
energy without entropy = -846.13406496 energy(sigma->0) = -846.12632723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.5217679E-02 (-0.7518993E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6857029 magnetization
Broyden mixing:
rms(total) = 0.12487E-01 rms(broyden)= 0.12473E-01
rms(prec ) = 0.23510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
2.9371 2.5149 1.1485 1.1485 0.9119 0.9321 0.9321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77934.26293409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79897366
PAW double counting = 82133.14402005 -81736.59893841
entropy T*S EENTRO = 0.01161310
eigenvalues EBANDS = -5265.35494906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11724069 eV
energy without entropy = -846.12885379 energy(sigma->0) = -846.12111172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.8766772E-04 (-0.4855531E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6914334 magnetization
Broyden mixing:
rms(total) = 0.14803E-01 rms(broyden)= 0.14797E-01
rms(prec ) = 0.19879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
3.1573 2.5376 1.1663 1.1663 1.1454 1.1454 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77951.02140204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88286424
PAW double counting = 82046.75438554 -81650.15863534
entropy T*S EENTRO = 0.01162073
eigenvalues EBANDS = -5248.73096020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11715302 eV
energy without entropy = -846.12877375 energy(sigma->0) = -846.12102660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3087651E-02 (-0.3416144E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6894172 magnetization
Broyden mixing:
rms(total) = 0.10287E-01 rms(broyden)= 0.10277E-01
rms(prec ) = 0.13626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
3.6145 2.4394 2.4394 1.1313 1.1313 0.9793 0.9793 1.0010 1.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77961.84564229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92332529
PAW double counting = 82096.02953720 -81699.43314581
entropy T*S EENTRO = 0.01162338
eigenvalues EBANDS = -5237.95091249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12024067 eV
energy without entropy = -846.13186405 energy(sigma->0) = -846.12411513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5166885E-02 (-0.1461952E-03)
number of electron 560.0000303 magnetization
augmentation part 41.6884478 magnetization
Broyden mixing:
rms(total) = 0.41959E-02 rms(broyden)= 0.41895E-02
rms(prec ) = 0.58640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7467
5.0914 2.7809 2.4809 1.0826 1.0826 1.1038 1.1038 0.9200 0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77973.77413692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95701287
PAW double counting = 82211.92975487 -81815.34043776
entropy T*S EENTRO = 0.01163290
eigenvalues EBANDS = -5226.05420758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12540756 eV
energy without entropy = -846.13704046 energy(sigma->0) = -846.12928519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2249265E-02 (-0.5923807E-04)
number of electron 560.0000303 magnetization
augmentation part 41.6859035 magnetization
Broyden mixing:
rms(total) = 0.38555E-02 rms(broyden)= 0.38536E-02
rms(prec ) = 0.45168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
5.4328 2.7572 2.4869 1.0794 1.0794 0.9360 0.9360 1.0310 1.0310 0.9698
0.9698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77978.57012858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96873232
PAW double counting = 82212.24565593 -81815.66197696
entropy T*S EENTRO = 0.01163617
eigenvalues EBANDS = -5221.26654976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12765682 eV
energy without entropy = -846.13929299 energy(sigma->0) = -846.13153554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1036764E-02 (-0.1569576E-04)
number of electron 560.0000303 magnetization
augmentation part 41.6866397 magnetization
Broyden mixing:
rms(total) = 0.23747E-02 rms(broyden)= 0.23737E-02
rms(prec ) = 0.29187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7705
5.9087 2.7520 2.4660 1.5262 1.5262 1.1141 1.1141 0.9696 0.9427 0.9427
0.9919 0.9919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77979.35950362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96243652
PAW double counting = 82199.50085165 -81802.91571332
entropy T*S EENTRO = 0.01163593
eigenvalues EBANDS = -5220.47337479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12869358 eV
energy without entropy = -846.14032951 energy(sigma->0) = -846.13257223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1084188E-02 (-0.4477226E-05)
number of electron 560.0000303 magnetization
augmentation part 41.6866485 magnetization
Broyden mixing:
rms(total) = 0.11302E-02 rms(broyden)= 0.11297E-02
rms(prec ) = 0.15353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8839
7.1988 3.2132 2.5249 2.3693 0.9591 0.9591 1.1769 1.1769 1.0247 1.0247
0.9895 0.9895 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77980.14814009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95931620
PAW double counting = 82188.38852894 -81791.80504614
entropy T*S EENTRO = 0.01163617
eigenvalues EBANDS = -5219.68104692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12977777 eV
energy without entropy = -846.14141394 energy(sigma->0) = -846.13365649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.6101477E-03 (-0.3001033E-05)
number of electron 560.0000303 magnetization
augmentation part 41.6868350 magnetization
Broyden mixing:
rms(total) = 0.86324E-03 rms(broyden)= 0.86290E-03
rms(prec ) = 0.10158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8711
7.3613 3.2601 2.5171 2.4381 1.3171 1.3171 0.9932 0.9932 1.0573 1.0573
0.9017 0.9017 1.0405 1.0405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77980.67944197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95542009
PAW double counting = 82184.40274113 -81787.82026811
entropy T*S EENTRO = 0.01163691
eigenvalues EBANDS = -5219.14545004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13038792 eV
energy without entropy = -846.14202483 energy(sigma->0) = -846.13426689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.1335073E-03 (-0.2943442E-05)
number of electron 560.0000303 magnetization
augmentation part 41.6867718 magnetization
Broyden mixing:
rms(total) = 0.68163E-03 rms(broyden)= 0.68060E-03
rms(prec ) = 0.77016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
7.4826 3.3257 2.6248 2.4567 1.2183 1.2183 1.0981 1.0981 0.9690 0.9066
0.9066 1.0524 1.0524 0.9480 0.9480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77980.70798758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95668772
PAW double counting = 82183.89000423 -81787.30703083
entropy T*S EENTRO = 0.01163738
eigenvalues EBANDS = -5219.11880642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13052143 eV
energy without entropy = -846.14215881 energy(sigma->0) = -846.13440055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5279429E-04 (-0.4212943E-06)
number of electron 560.0000303 magnetization
augmentation part 41.6868804 magnetization
Broyden mixing:
rms(total) = 0.39854E-03 rms(broyden)= 0.39841E-03
rms(prec ) = 0.46864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8665
7.6906 3.6905 2.7123 2.4538 1.5675 1.5675 1.1058 1.1058 0.9945 0.9945
1.0932 1.0932 1.0870 0.8699 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77980.70143899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95612842
PAW double counting = 82183.10306903 -81786.51944833
entropy T*S EENTRO = 0.01163727
eigenvalues EBANDS = -5219.12549568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13057422 eV
energy without entropy = -846.14221149 energy(sigma->0) = -846.13445331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.5282256E-04 (-0.3724918E-06)
number of electron 560.0000303 magnetization
augmentation part 41.6868493 magnetization
Broyden mixing:
rms(total) = 0.20638E-03 rms(broyden)= 0.20614E-03
rms(prec ) = 0.24561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
8.1302 4.4640 2.8723 2.4901 1.8313 1.3341 1.3341 1.0321 1.0321 0.9787
0.9787 1.1344 1.0239 1.0239 0.9256 0.8887 0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77980.72079144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95699533
PAW double counting = 82183.80447912 -81787.22042337
entropy T*S EENTRO = 0.01163739
eigenvalues EBANDS = -5219.10749813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13062704 eV
energy without entropy = -846.14226443 energy(sigma->0) = -846.13450617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1220391E-04 (-0.2008359E-06)
number of electron 560.0000303 magnetization
augmentation part 41.6867988 magnetization
Broyden mixing:
rms(total) = 0.21745E-03 rms(broyden)= 0.21738E-03
rms(prec ) = 0.23751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8951
8.1437 4.7017 2.8920 2.5204 2.0506 1.3721 1.3721 1.1513 1.1513 0.9920
0.9920 1.0637 1.0637 1.0399 1.0399 0.8624 0.8624 0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77980.73248470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95756263
PAW double counting = 82184.06588585 -81787.48170200
entropy T*S EENTRO = 0.01163743
eigenvalues EBANDS = -5219.09651252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13063925 eV
energy without entropy = -846.14227668 energy(sigma->0) = -846.13451839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3015542E-05 (-0.1032691E-06)
number of electron 560.0000303 magnetization
augmentation part 41.6867988 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.42780307
-Hartree energ DENC = -77980.73087837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95763212
PAW double counting = 82184.52132572 -81787.93716482
entropy T*S EENTRO = 0.01163743
eigenvalues EBANDS = -5219.09816841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13064226 eV
energy without entropy = -846.14227970 energy(sigma->0) = -846.13452141
--------------------------------------------------------------------------------------------------------
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 -90.2148 2 -90.2465 3 -90.0556 4 -89.9887 5 -89.9441
6 -90.2121 7 -90.2379 8 -90.1013 9 -90.1907 10 -89.9758
11 -89.9677 12 -90.3145 13 -90.2018 14 -90.1376 15 -90.3472
16 -90.2253 17 -90.9597 18 -90.0018 19 -90.2401 20 -90.1816
21 -90.2577 22 -90.1363 23 -90.1213 24 -90.4259 25 -89.9863
26 -90.4166 27 -90.1794 28 -91.0973 29 -90.5610 30 -90.3763
31 -90.3015 32 -75.5004 33 -76.2042 34 -76.1200 35 -75.8991
36 -76.5128 37 -76.0071 38 -76.1135 39 -75.8017 40 -76.0745
41 -76.1032 42 -76.0820 43 -75.6268 44 -76.1202 45 -76.1632
46 -76.1245 47 -76.4992 48 -75.5256 49 -75.8844 50 -76.0741
51 -76.0302 52 -76.4959 53 -76.1115 54 -76.1291 55 -76.0811
56 -76.0659 57 -76.1725 58 -76.0656 59 -76.2175 60 -76.0495
61 -76.0108 62 -76.3041 63 -75.5305 64 -76.3721 65 -76.1030
66 -76.7134 67 -76.5589 68 -76.2961 69 -76.0818 70 -76.3851
71 -76.0841 72 -76.1984 73 -76.0663 74 -76.3552 75 -76.1867
76 -76.4276 77 -76.2120 78 -76.0899 79 -75.5537 80 -75.9787
81 -76.0634 82 -76.3094 83 -76.5557 84 -76.1080 85 -76.1250
86 -76.7337 87 -76.0654 88 -76.3944 89 -76.0526 90 -76.3037
91 -76.0975 92 -75.7388 93 -76.1141 94 -76.5021 95 -75.9893
96 -76.2463 97 -76.0628 98 -76.1676 99 -75.9423 100 -75.1249
101 -75.8647 102 -38.9879 103 -40.7349 104 -39.0265 105 -40.7106
106 -38.9994 107 -40.7700 108 -39.0311 109 -40.7703 110 -40.1925
111 -40.1897 112 -40.3469 113 -40.0403 114 -40.0583 115 -39.5621
116 -40.1336 117 -39.8093
E-fermi : -1.7449 XC(G=0): -6.1293 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7772 2.00000
3 -21.6688 2.00000
4 -21.5736 2.00000
5 -21.5174 2.00000
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258 -3.0348 2.00000
259 -3.0117 2.00000
260 -2.9899 2.00000
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262 -2.9586 2.00000
263 -2.9424 2.00000
264 -2.9195 2.00000
265 -2.8438 2.00000
266 -2.8221 2.00000
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268 -2.7702 2.00000
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270 -2.7314 2.00000
271 -2.7030 2.00000
272 -2.6433 2.00000
273 -2.6279 2.00000
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275 -2.5816 2.00000
276 -2.5644 2.00000
277 -2.5278 2.00000
278 -2.4622 2.00000
279 -2.3673 2.00010
280 -1.9159 2.00550
281 2.6924 -0.00000
282 3.0837 -0.00000
283 3.6722 0.00000
284 4.1120 0.00000
285 4.3602 0.00000
286 4.3875 0.00000
287 4.4981 0.00000
288 4.6377 0.00000
289 4.7025 0.00000
290 4.8856 0.00000
291 4.9652 0.00000
292 5.0848 0.00000
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294 5.2369 0.00000
295 5.2658 0.00000
296 5.3553 0.00000
297 5.3801 0.00000
298 5.4406 0.00000
299 5.5677 0.00000
300 5.5818 0.00000
301 5.6553 0.00000
302 5.7259 0.00000
303 5.8045 0.00000
304 5.8641 0.00000
305 5.8951 0.00000
306 5.9769 0.00000
307 6.0205 0.00000
308 6.0630 0.00000
309 6.1530 0.00000
310 6.2043 0.00000
311 6.2139 0.00000
312 6.2595 0.00000
313 6.3325 0.00000
314 6.3512 0.00000
315 6.3732 0.00000
316 6.4132 0.00000
317 6.4496 0.00000
318 6.4863 0.00000
319 6.4987 0.00000
320 6.5491 0.00000
321 6.5871 0.00000
322 6.6104 0.00000
323 6.6231 0.00000
324 6.6602 0.00000
325 6.7022 0.00000
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327 6.7617 0.00000
328 6.7763 0.00000
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330 6.8457 0.00000
331 6.8678 0.00000
332 6.8864 0.00000
333 6.9106 0.00000
334 6.9496 0.00000
335 6.9930 0.00000
336 7.0005 0.00000
337 7.0414 0.00000
338 7.0727 0.00000
339 7.1047 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7567 2.00000
3 -21.6813 2.00000
4 -21.6131 2.00000
5 -21.5217 2.00000
6 -21.4950 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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26.791 37.391 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.198 0.011 0.074 -0.081 -0.006 -0.033
-7.078 3.881 -0.117 -0.006 -0.042 0.047 0.003 0.019
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0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57461.91913 57322.64077-68786.32042 -15.26598 335.58272 -108.54121
Hartree 67519.56578 67096.27331-56635.08274 25.06715 331.57785 -17.73620
E(xc) -2610.91102 -2609.40549 -2610.48614 0.74463 -0.17238 -0.27388
Local ************************117530.79149 13.38397 -671.50335 85.41991
n-local -804.34109 -796.05033 -781.77295 -9.82655 -0.93725 -4.15768
augment 336.87306 331.77320 329.12068 -0.23175 0.40438 3.03497
Kinetic 10552.82065 10470.56836 10426.81453 -5.01160 5.73768 45.76355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7969753 -25.8915713 -43.3383595 8.8598626 0.6896500 3.5094473
in kB -12.0978810 -18.6481877 -31.2140910 6.3812420 0.4967147 2.5276501
external PRESSURE = -20.6533865 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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0.153E+03 -.118E+03 -.870E+03 -.181E+03 0.123E+03 0.854E+03 0.290E+02 -.498E+01 0.145E+02 -.158E-03 -.486E-03 0.226E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.469E-04 0.103E-03 0.140E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.927E-04 -.130E-03 0.745E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.523E-04 0.116E-03 0.751E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.886E-04 0.517E-04 0.782E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.606E-04 0.111E-03 0.546E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.559E-05 -.119E-03 0.746E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.505E-04 0.105E-03 0.123E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.196E-04 0.426E-04 0.951E-04
-.310E+02 0.438E+02 -.302E+02 0.363E+02 -.472E+02 0.259E+02 -.542E+01 0.354E+01 0.427E+01 0.100E-03 -.566E-04 0.344E-04
0.466E+02 0.546E+02 -.937E+02 -.524E+02 -.593E+02 0.903E+02 0.579E+01 0.464E+01 0.345E+01 0.100E-04 0.110E-03 0.114E-03
0.498E+02 -.753E+02 -.144E+03 -.550E+02 0.817E+02 0.144E+03 0.522E+01 -.632E+01 0.624E+00 0.715E-04 -.401E-04 0.608E-04
-.248E+02 0.753E+02 -.160E+03 0.272E+02 -.830E+02 0.161E+03 -.243E+01 0.775E+01 -.362E+00 -.873E-04 0.400E-04 0.168E-03
0.328E+02 -.233E+01 -.196E+03 -.373E+02 -.467E+00 0.202E+03 0.454E+01 0.275E+01 -.632E+01 -.447E-04 -.301E-04 0.124E-03
-.860E+02 -.396E+02 -.147E+03 0.935E+02 0.437E+02 0.146E+03 -.732E+01 -.408E+01 0.287E+00 0.138E-03 -.329E-04 0.310E-04
-.175E+02 -.264E+02 -.195E+03 0.215E+02 0.273E+02 0.203E+03 -.355E+01 -.979E+00 -.797E+01 0.747E-06 -.850E-04 -.553E-04
0.519E+02 -.644E+02 -.190E+03 -.538E+02 0.672E+02 0.196E+03 0.176E+01 -.282E+01 -.625E+01 0.868E-05 -.738E-04 0.124E-04
-----------------------------------------------------------------------------------------------
-.103E+03 -.771E+02 0.630E+02 0.327E-12 0.142E-12 0.310E-11 0.103E+03 0.771E+02 -.630E+02 0.186E-02 -.402E-02 0.338E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.002328 0.098958 0.134337
3.60745 1.20693 7.19747 -0.069899 -0.054549 0.003509
2.95206 0.86934 14.27587 0.011410 0.010788 -0.001847
0.94443 3.87244 3.50819 -0.011943 -0.033821 0.051808
0.87618 3.72096 10.83849 -0.192941 0.434178 -0.579557
3.39064 3.61268 5.35788 -0.004913 0.016729 -0.003288
3.33613 3.38443 12.56963 0.104033 -0.058609 -0.135891
1.22142 6.14950 8.95038 -0.107014 -0.209707 0.279091
3.66488 6.08197 7.18600 -0.018425 0.004899 0.121464
3.14022 5.77397 14.40758 0.028822 0.161712 0.067629
1.07195 8.73013 3.43572 0.003312 -0.001897 0.049103
0.82611 8.53496 10.86184 0.362080 -0.181872 0.075747
3.47007 8.49364 5.35472 -0.006352 -0.041275 -0.006080
3.34176 8.19301 12.63255 -0.005873 0.016979 -0.076315
6.05402 1.68671 9.06180 0.027834 -0.035187 -0.130319
8.43817 0.96283 7.22206 0.070638 -0.018561 -0.028482
7.89835 1.20925 14.46809 -0.107724 0.015542 0.024187
5.77992 3.59475 3.48153 0.052025 -0.013912 0.063587
5.81259 4.13731 10.80144 -0.239346 0.819958 -0.146444
8.21829 3.38571 5.37797 0.024041 0.041804 -0.005057
8.13517 3.44488 12.55826 -0.020353 -0.004263 0.021922
6.12592 6.61369 9.02469 -0.058593 -0.058997 0.190907
8.50051 5.89070 7.14882 0.059074 0.032341 0.102023
7.91226 6.41705 15.30875 -0.004544 -0.005920 0.014105
5.85112 8.47203 3.45956 0.038383 0.000364 0.079609
5.71534 9.01134 10.85393 0.335966 -0.673187 0.576917
8.31669 8.28469 5.30648 -0.001010 0.006010 -0.030041
8.15615 8.34103 12.77521 -0.056621 -0.105880 0.099110
9.38517 3.77423 15.24652 -0.047329 0.130941 0.096503
5.24456 2.21475 15.26698 0.038103 0.011622 0.088483
5.63438 5.00793 16.77795 0.010498 0.146787 0.552114
0.66226 0.16681 2.42295 -0.010000 -0.011339 -0.011099
0.75887 0.29854 10.27441 -0.103500 0.001387 -0.068006
2.90234 2.36454 6.28998 0.000855 0.026056 -0.001849
2.94311 1.82896 12.94582 -0.034872 -0.136045 -0.013581
1.46938 2.63659 2.52250 0.010051 0.029677 -0.018352
1.48663 2.71351 9.72389 -0.024347 -0.188664 -0.126000
4.03951 4.78911 6.27773 0.019977 -0.093865 -0.045923
3.45886 4.27591 13.92765 -0.056288 -0.003653 0.105296
4.49760 3.02877 4.31449 0.042391 -0.020566 -0.027552
4.33448 3.67200 11.26242 -0.425613 -0.665984 1.150001
2.13493 4.26225 4.55615 -0.054848 0.022061 -0.017901
1.90464 3.96909 12.03019 -0.020885 0.004156 0.025979
2.56977 0.70314 8.34894 0.039013 -0.005477 -0.050057
1.46982 0.70308 14.93608 -0.027599 -0.015729 -0.033030
0.10127 1.42851 7.87645 -0.046523 0.019698 -0.059212
8.73747 2.25045 15.42859 0.065698 0.001646 -0.019971
0.45962 5.08884 2.57202 -0.005534 -0.000268 -0.003696
0.65559 5.15467 10.10537 -0.261065 0.175417 -0.468999
2.96912 7.25033 6.28584 -0.016829 0.068119 -0.047207
3.68373 6.71813 13.19427 -0.045040 -0.069058 -0.067915
1.58035 7.44972 2.50044 0.007609 -0.014048 -0.015104
1.36834 7.60243 9.65692 -0.035137 0.115026 -0.002108
4.07443 9.68731 6.28742 0.019675 -0.047884 -0.015770
3.65274 9.20949 13.85918 -0.015489 0.027088 0.036273
4.60886 7.90561 4.34981 0.031444 0.003515 -0.012975
4.25067 8.49844 11.33230 0.287218 0.121206 -0.295973
2.24022 9.12930 4.50392 -0.039990 0.024866 -0.013349
1.79223 8.41834 12.17590 -0.089922 0.047245 -0.060264
2.66471 5.64461 8.39878 0.068932 0.023194 -0.100705
0.24468 6.27738 7.66230 -0.025486 0.060938 -0.107057
8.95984 5.23849 15.91264 0.032795 0.180310 -0.072271
5.40179 9.64412 2.45033 0.005075 -0.013079 -0.020568
5.57307 0.80063 10.34514 0.083499 -0.036692 0.208482
7.93010 1.91788 6.01076 -0.028060 0.041189 0.002322
7.62224 1.96032 13.03068 0.001355 -0.027016 0.046124
6.30340 2.32626 2.53849 -0.015359 0.014404 -0.015081
6.38445 3.18246 9.61212 0.075749 -0.085714 0.138236
8.53081 4.35370 6.64493 -0.010202 -0.107857 -0.073913
8.96367 4.17876 13.72372 0.022432 0.019562 0.031215
9.46665 3.22759 4.35691 0.072308 -0.025975 -0.038619
9.18737 3.20005 11.41404 1.178871 -0.346903 -1.841434
6.94432 3.96806 4.55966 -0.063761 0.016311 -0.024740
6.85070 4.25723 12.05022 -0.022328 0.041114 -0.030172
7.35881 0.96868 8.43178 -0.069727 0.020220 0.038819
6.48472 1.07590 15.30368 -0.162776 0.004881 -0.043786
4.91743 1.83061 7.91856 0.045646 0.007363 0.041216
3.81984 1.46678 15.53186 0.051345 0.064463 -0.139273
5.36508 4.78358 2.47861 -0.008428 0.010055 -0.040507
5.69316 5.66081 10.26478 -0.197314 0.079657 -0.376614
8.01512 6.79763 5.89224 -0.032119 0.056761 -0.035875
8.07335 6.99551 13.74033 0.027435 0.005612 0.189577
6.34351 7.18914 2.52059 0.008042 0.007513 -0.018353
6.28342 8.11344 9.62901 -0.012994 0.095466 -0.115991
8.63301 9.22321 6.59846 0.008944 -0.044192 -0.018567
8.58360 9.53554 13.93333 -0.015810 0.059497 0.005864
9.56397 8.15141 4.28599 0.080843 -0.023221 -0.026003
9.09184 8.09275 11.38789 -0.876455 0.342993 1.963153
7.04670 8.88143 4.49138 -0.079719 0.045312 -0.042813
6.71993 8.83618 12.16190 0.001083 0.039574 0.004300
7.52852 6.07982 8.43060 -0.002281 -0.014352 -0.050000
6.44409 5.74913 15.50098 -0.156398 -0.031729 0.215853
5.03364 6.65883 7.83177 -0.022531 0.016820 -0.090239
4.00309 5.85382 15.80996 -0.065771 0.087490 0.211947
5.30708 3.45001 16.29632 0.083562 0.163562 0.074040
5.26793 2.68229 13.67237 -0.002498 -0.083616 0.161381
8.12284 7.63471 16.39728 0.076767 0.009611 -0.116044
1.16758 3.58331 15.76671 0.038933 0.046479 -0.027570
1.64272 6.32511 14.71794 -0.169595 0.093756 -0.086389
6.79780 4.70052 17.96939 -0.068220 0.024069 -0.284500
4.57124 5.78248 17.94572 0.279926 -0.520910 -0.972274
0.96997 1.11061 2.51920 0.001835 -0.015778 -0.006275
1.91101 2.92067 1.70578 0.005955 -0.015808 0.006930
0.89969 5.98315 2.57297 0.006729 0.002692 -0.000467
2.01151 7.69841 1.66639 -0.002008 -0.011176 0.024344
5.73694 0.83651 2.53741 0.005077 -0.011012 -0.021394
6.67964 2.59178 1.68331 0.003241 -0.010884 0.008683
5.73957 5.70577 2.54378 0.014177 0.012897 -0.001296
6.73312 7.44186 1.66745 0.008867 -0.017728 0.018139
5.96685 2.21934 13.15395 -0.063513 0.064367 0.026612
0.79377 0.14926 14.50116 -0.055956 -0.013846 0.012786
7.49313 8.37043 16.29579 0.085626 0.025224 0.088072
1.43909 2.64217 15.79606 0.025638 0.009900 0.011335
1.12762 5.98245 15.46980 0.020952 -0.050498 0.053424
7.63329 5.18535 17.91336 0.172043 0.001401 -0.081353
4.97119 5.88521 18.81003 0.425530 -0.070525 0.564973
3.73732 6.26057 16.69486 -0.216022 -0.082705 -0.598173
-----------------------------------------------------------------------------------
total drift: 0.062157 0.019413 0.042714
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1306422631 eV
energy without entropy= -846.1422796977 energy(sigma->0) = -846.13452141
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.935 0.480 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.990 0.509 2.127
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.626 0.994 0.524 2.144
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.931 0.456 2.005
25 0.629 0.983 0.500 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.518 2.116
28 0.598 0.886 0.427 1.911
29 0.624 0.960 0.478 2.062
30 0.621 0.960 0.483 2.064
31 0.591 0.867 0.414 1.872
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 1.235 2.981 0.006 4.222
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 3.009 0.006 4.252
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.237 3.009 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.240 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.237 2.965 0.006 4.207
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.237 2.994 0.006 4.236
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 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.950 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.239 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.959 0.004 4.192
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.006 4.197
89 1.233 2.995 0.005 4.233
90 1.229 2.982 0.004 4.216
91 1.231 3.007 0.005 4.244
92 1.239 2.969 0.006 4.214
93 1.231 3.007 0.005 4.242
94 1.235 2.993 0.008 4.236
95 1.227 2.993 0.004 4.224
96 1.246 2.976 0.010 4.232
97 1.245 2.948 0.011 4.205
98 1.245 2.958 0.011 4.214
99 1.241 2.968 0.010 4.220
100 1.244 2.947 0.010 4.202
101 1.246 2.944 0.010 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.158 0.006 0.000 0.165
117 0.135 0.006 0.000 0.141
--------------------------------------------------
tot 108.08 239.22 16.05 363.36
total amount of memory used by VASP MPI-rank0 426129. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12063. 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): 1084.668
User time (sec): 904.387
System time (sec): 180.281
Elapsed time (sec): 1084.792
Maximum memory used (kb): 943708.
Average memory used (kb): N/A
Minor page faults: 299839
Major page faults: 0
Voluntary context switches: 22594