./iterations/neb0_image08_iter4_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 20:32:31
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 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 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.350 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.597 0.615- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 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 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.657 0.653- 92 1.64 97 1.64 82 1.66 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.216 0.653- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.618 0.486 0.717- 100 1.59 95 1.62 92 1.63 101 2.00
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.307 0.188 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.441 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.192 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.075 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.688 0.561- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.933 0.545 0.677- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.915 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.826 0.719 0.587- 28 1.66 24 1.66
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.675 0.570 0.661- 31 1.63 24 1.64
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.400 0.616 0.677- 117 1.14 10 1.66
95 0.568 0.333 0.700- 30 1.61 31 1.62
96 0.544 0.276 0.587- 110 0.98 30 1.64
97 0.831 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.161 0.650 0.623- 114 0.98 10 1.63
100 0.741 0.445 0.758- 115 0.95 31 1.59
101 0.503 0.593 0.772- 116 1.00 31 2.00
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.232 0.563- 96 0.98
111 0.081 0.018 0.619- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.109 0.616 0.655- 99 0.98
115 0.818 0.501 0.767- 100 0.95
116 0.543 0.565 0.810- 101 1.00
117 0.368 0.693 0.711- 94 1.14
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)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304172360 0.089270350 0.609324090
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.340974800 0.349822940 0.537061940
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.319254970 0.596943780 0.614696120
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340301870 0.840818220 0.538774120
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812742510 0.121696530 0.616540040
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832744210 0.353609540 0.536149380
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816467630 0.657356520 0.652536570
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835646710 0.856250360 0.545098090
0.964563850 0.388417430 0.650605380
0.544949530 0.215576740 0.652604460
0.618465330 0.486249380 0.716969420
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306562180 0.188224310 0.552810880
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354323880 0.440746740 0.595398680
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192378520 0.405990760 0.514429840
0.261885800 0.073200270 0.356510000
0.151050950 0.074840630 0.636937920
0.008559350 0.147641230 0.336342060
0.896081180 0.231034450 0.657639840
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374832730 0.687976380 0.560517300
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372388680 0.943157950 0.592034550
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181528350 0.867419060 0.519775020
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.932881640 0.544840170 0.677130300
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781529030 0.200265300 0.555811670
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915466590 0.429863350 0.586303490
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700571540 0.436890620 0.514708320
0.753356380 0.100451130 0.360046030
0.668102760 0.095978510 0.651346240
0.502812360 0.188906410 0.338139770
0.394851270 0.148282400 0.663186690
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825753040 0.719047970 0.586597090
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885591360 0.978372680 0.593393270
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688124330 0.908451030 0.519445110
0.770772090 0.624976230 0.359995680
0.674527790 0.570238200 0.661366550
0.514737690 0.684396840 0.334435130
0.400076400 0.615889600 0.676585940
0.568127980 0.333351350 0.699548390
0.544320890 0.275746970 0.587053210
0.830922370 0.781671470 0.699153370
0.120868480 0.365087320 0.672147610
0.161425330 0.649855750 0.622631450
0.741216000 0.445369020 0.758069860
0.503025200 0.592699620 0.771992630
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.613938910 0.232267340 0.562717690
0.081418690 0.017755590 0.618509600
0.769670420 0.859874730 0.695326840
0.146190720 0.267717660 0.673028090
0.109190280 0.616417430 0.655374510
0.817661710 0.501379920 0.766721220
0.542556520 0.565145600 0.809667660
0.367634220 0.692853800 0.710666250
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30417236 0.08927035 0.60932409
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34097480 0.34982294 0.53706194
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31925497 0.59694378 0.61469612
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34030187 0.84081822 0.53877412
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81274251 0.12169653 0.61654004
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83274421 0.35360954 0.53614938
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81646763 0.65735652 0.65253657
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83564671 0.85625036 0.54509809
0.96456385 0.38841743 0.65060538
0.54494953 0.21557674 0.65260446
0.61846533 0.48624938 0.71696942
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30656218 0.18822431 0.55281088
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35432388 0.44074674 0.59539868
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19237852 0.40599076 0.51442984
0.26188580 0.07320027 0.35651000
0.15105095 0.07484063 0.63693792
0.00855935 0.14764123 0.33634206
0.89608118 0.23103445 0.65763984
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37483273 0.68797638 0.56051730
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37238868 0.94315795 0.59203455
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18152835 0.86741906 0.51977502
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93288164 0.54484017 0.67713030
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78152903 0.20026530 0.55581167
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91546659 0.42986335 0.58630349
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70057154 0.43689062 0.51470832
0.75335638 0.10045113 0.36004603
0.66810276 0.09597851 0.65134624
0.50281236 0.18890641 0.33813977
0.39485127 0.14828240 0.66318669
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82575304 0.71904797 0.58659709
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88559136 0.97837268 0.59339327
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68812433 0.90845103 0.51944511
0.77077209 0.62497623 0.35999568
0.67452779 0.57023820 0.66136655
0.51473769 0.68439684 0.33443513
0.40007640 0.61588960 0.67658594
0.56812798 0.33335135 0.69954839
0.54432089 0.27574697 0.58705321
0.83092237 0.78167147 0.69915337
0.12086848 0.36508732 0.67214761
0.16142533 0.64985575 0.62263145
0.74121600 0.44536902 0.75806986
0.50302520 0.59269962 0.77199263
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61393891 0.23226734 0.56271769
0.08141869 0.01775559 0.61850960
0.76967042 0.85987473 0.69532684
0.14619072 0.26771766 0.67302809
0.10919028 0.61641743 0.65537451
0.81766171 0.50137992 0.76672122
0.54255652 0.56514560 0.80966766
0.36763422 0.69285380 0.71066625
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96395281 0.86987886 14.27504980
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32256756 3.40878667 12.58211527
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.11092259 5.81681121 14.40090400
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31601032 8.19320180 12.62222768
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91962310 1.18584993 14.44410276
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11452606 3.44568451 12.56073611
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95592186 6.40549228 15.28741795
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14280895 8.34357751 12.77038362
9.39901881 3.78486373 15.24217465
5.31016260 2.10064874 15.28900846
6.02652408 4.73816956 16.79693014
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98723998 1.83411791 12.95107640
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45264527 4.29477727 13.94880975
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87459786 3.95610388 12.05189767
2.55189904 0.71328685 8.35220220
1.47188879 0.72927105 14.92197777
0.08340505 1.43866339 7.87971415
8.73170176 2.25127361 15.40697573
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65249007 6.70386200 13.13161994
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.62867446 9.19043288 13.86999599
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76887033 8.45240889 12.17712284
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.09029722 5.30909697 15.86359199
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61546896 1.95144917 13.02137795
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92059940 4.18872604 13.73573055
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82659327 4.25720201 12.05842181
7.34094564 0.97882796 8.43504318
6.51020709 0.93524531 15.25953128
4.89956454 1.84076451 7.92183033
3.84755713 1.44491116 15.53692555
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04640186 7.00663352 13.74260891
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62948560 9.53357647 13.90182764
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70530367 8.85223754 12.16939381
7.51064989 6.08996838 8.43386359
6.57281463 5.55658350 15.49428390
5.01576877 6.66898182 7.83503921
3.89847247 6.00142535 15.85083889
5.53602084 3.24828223 16.38879583
5.30403693 2.68696671 13.75329475
8.09677347 7.61685694 16.37954142
1.17778115 3.55752767 15.74685912
1.57298007 6.33240238 14.58681037
7.22264589 4.33981825 17.75981810
4.90163852 5.77545476 18.08599630
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.98241720 2.26328729 13.18316997
0.79336977 0.17301615 14.49024499
7.49991487 8.37889453 16.28989470
1.42452916 2.60872655 15.76748672
1.06398503 6.00656869 15.35390430
7.96755735 4.88560638 17.96249939
5.28684435 5.50695957 18.96863484
3.58234548 6.75138914 16.64926149
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1347
Maximum index for augmentation-charges 1355 (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) : 0.4231507E+04 (-0.2385594E+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 = 46126.73348150
-Hartree energ DENC = -76242.80454295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.34367973
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02099577
eigenvalues EBANDS = -1924.84690669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.50662375 eV
energy without entropy = 4231.48562798 energy(sigma->0) = 4231.49962516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4655564E+04 (-0.4555648E+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 = 46126.73348150
-Hartree energ DENC = -76242.80454295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.34367973
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01318687
eigenvalues EBANDS = -6580.40328418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.05756263 eV
energy without entropy = -424.07074951 energy(sigma->0) = -424.06195826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5170076E+03 (-0.5146916E+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 = 46126.73348150
-Hartree energ DENC = -76242.80454295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.34367973
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162626
eigenvalues EBANDS = -7097.40934633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.06518540 eV
energy without entropy = -941.07681166 energy(sigma->0) = -941.06906082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1247309E+02 (-0.1242599E+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 = 46126.73348150
-Hartree energ DENC = -76242.80454295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.34367973
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -7109.88240685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.53827635 eV
energy without entropy = -953.54987218 energy(sigma->0) = -953.54214163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4121980E+00 (-0.4116548E+00)
number of electron 560.0000423 magnetization
augmentation part 51.8508506 magnetization
Broyden mixing:
rms(total) = 0.81197E+01 rms(broyden)= 0.81141E+01
rms(prec ) = 0.84321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -76242.80454295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.34367973
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -7110.29460486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.95047436 eV
energy without entropy = -953.96207019 energy(sigma->0) = -953.95433964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080228E+03 (-0.4710736E+02)
number of electron 560.0000351 magnetization
augmentation part 42.1746221 magnetization
Broyden mixing:
rms(total) = 0.37659E+01 rms(broyden)= 0.37635E+01
rms(prec ) = 0.37988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
1.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -77556.12348698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.14180552
PAW double counting = 45857.72769303 -45461.04240467
entropy T*S EENTRO = 0.01159607
eigenvalues EBANDS = -5749.09350576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92765029 eV
energy without entropy = -845.93924636 energy(sigma->0) = -845.93151565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4946676E+00 (-0.1438790E+01)
number of electron 560.0000349 magnetization
augmentation part 41.5192714 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.2746 1.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -77767.89272511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.99729451
PAW double counting = 65404.84937623 -65007.77518217
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5548.07399466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.43298274 eV
energy without entropy = -845.44457871 energy(sigma->0) = -845.43684806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3545193E+00 (-0.9370004E-01)
number of electron 560.0000351 magnetization
augmentation part 41.7192383 magnetization
Broyden mixing:
rms(total) = 0.59899E+00 rms(broyden)= 0.59897E+00
rms(prec ) = 0.61684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5608
1.0855 1.0855 2.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -77872.48582768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.99647196
PAW double counting = 75395.12950569 -74998.11753045
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5447.06333145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.07846347 eV
energy without entropy = -845.09005944 energy(sigma->0) = -845.08232879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6570096E-01 (-0.4298490E-01)
number of electron 560.0000350 magnetization
augmentation part 41.6497772 magnetization
Broyden mixing:
rms(total) = 0.89396E-01 rms(broyden)= 0.89350E-01
rms(prec ) = 0.10179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
2.5121 1.3567 1.0305 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78005.83917802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.87487973
PAW double counting = 83303.42492390 -82906.95225113
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -5318.98338541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.01276251 eV
energy without entropy = -845.02435844 energy(sigma->0) = -845.01662782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4170600E-02 (-0.6354030E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6117898 magnetization
Broyden mixing:
rms(total) = 0.57810E-01 rms(broyden)= 0.57782E-01
rms(prec ) = 0.68752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
2.5532 1.7017 1.0252 1.0252 0.7290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78031.05565274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.36918710
PAW double counting = 82810.24898923 -82413.73956198
entropy T*S EENTRO = 0.01159595
eigenvalues EBANDS = -5294.29380196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00859191 eV
energy without entropy = -845.02018787 energy(sigma->0) = -845.01245723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6519442E-02 (-0.8494962E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6210110 magnetization
Broyden mixing:
rms(total) = 0.30473E-01 rms(broyden)= 0.30468E-01
rms(prec ) = 0.42353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.5227 2.2389 1.0166 1.0166 1.0016 1.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78047.92025005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.54634471
PAW double counting = 82574.54529420 -82177.94466759
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5277.69104219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00207247 eV
energy without entropy = -845.01366843 energy(sigma->0) = -845.00593779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.5168955E-02 (-0.5718242E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6210212 magnetization
Broyden mixing:
rms(total) = 0.12245E-01 rms(broyden)= 0.12235E-01
rms(prec ) = 0.24184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
3.0295 2.5120 1.1626 1.1626 0.9145 0.9500 0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78067.69784420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.68947330
PAW double counting = 82290.56307218 -81893.89934181
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -5258.11451143
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.99690352 eV
energy without entropy = -845.00849948 energy(sigma->0) = -845.00076884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.3658244E-03 (-0.4884939E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6260111 magnetization
Broyden mixing:
rms(total) = 0.14019E-01 rms(broyden)= 0.14011E-01
rms(prec ) = 0.19096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
3.0546 2.5429 1.4115 1.1203 1.1203 1.0469 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78087.55572330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.79304883
PAW double counting = 82175.18840945 -81778.47007713
entropy T*S EENTRO = 0.01159597
eigenvalues EBANDS = -5238.41444399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.99653769 eV
energy without entropy = -845.00813367 energy(sigma->0) = -845.00040302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3808363E-02 (-0.3494196E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6239767 magnetization
Broyden mixing:
rms(total) = 0.85001E-02 rms(broyden)= 0.84889E-02
rms(prec ) = 0.12046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
3.2549 2.5491 1.7507 1.0583 1.0583 1.0503 0.9455 0.9455 0.8316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78098.17629601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82341668
PAW double counting = 82257.43775732 -81860.73090946
entropy T*S EENTRO = 0.01159598
eigenvalues EBANDS = -5227.81656306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00034606 eV
energy without entropy = -845.01194204 energy(sigma->0) = -845.00421138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3160654E-02 (-0.5750040E-04)
number of electron 560.0000350 magnetization
augmentation part 41.6226662 magnetization
Broyden mixing:
rms(total) = 0.45632E-02 rms(broyden)= 0.45606E-02
rms(prec ) = 0.71551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7382
5.0378 2.7879 2.4676 1.0916 1.0916 1.0837 1.0837 0.8772 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78105.63348313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85058535
PAW double counting = 82294.34300463 -81897.63764512
entropy T*S EENTRO = 0.01159599
eigenvalues EBANDS = -5220.38821691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00350671 eV
energy without entropy = -845.01510270 energy(sigma->0) = -845.00737204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3841564E-02 (-0.7916395E-04)
number of electron 560.0000350 magnetization
augmentation part 41.6215630 magnetization
Broyden mixing:
rms(total) = 0.34652E-02 rms(broyden)= 0.34619E-02
rms(prec ) = 0.41943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7677
5.8482 2.8176 2.4923 1.0850 1.0850 1.2497 1.0064 1.0064 1.1030 0.8525
0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78114.01389449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86891607
PAW double counting = 82340.24742570 -81943.54588127
entropy T*S EENTRO = 0.01159600
eigenvalues EBANDS = -5212.02616277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00734828 eV
energy without entropy = -845.01894428 energy(sigma->0) = -845.01121361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1330428E-02 (-0.2579890E-04)
number of electron 560.0000350 magnetization
augmentation part 41.6213312 magnetization
Broyden mixing:
rms(total) = 0.26212E-02 rms(broyden)= 0.26195E-02
rms(prec ) = 0.30789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7111
6.1111 2.8242 2.4774 1.6341 1.1019 1.1019 1.0122 1.0122 0.9853 0.9853
0.8272 0.4608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78115.27096257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86729983
PAW double counting = 82329.64402135 -81932.94277567
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5210.76851014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00867870 eV
energy without entropy = -845.02027471 energy(sigma->0) = -845.01254404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.7753299E-03 (-0.3839026E-05)
number of electron 560.0000350 magnetization
augmentation part 41.6215940 magnetization
Broyden mixing:
rms(total) = 0.16212E-02 rms(broyden)= 0.16208E-02
rms(prec ) = 0.19760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8062
6.8138 2.9549 2.5488 2.2609 0.9668 0.9668 1.0969 1.0969 1.0180 1.0180
0.9758 0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78115.68356080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86268756
PAW double counting = 82316.84409137 -81920.14188169
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5210.35303897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.00945403 eV
energy without entropy = -845.02105004 energy(sigma->0) = -845.01331937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.6895517E-03 (-0.3479356E-05)
number of electron 560.0000350 magnetization
augmentation part 41.6219344 magnetization
Broyden mixing:
rms(total) = 0.73346E-03 rms(broyden)= 0.73282E-03
rms(prec ) = 0.91832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8772
7.6331 3.6218 2.6528 2.4474 1.3586 1.0547 1.0547 1.0037 1.0037 0.9723
0.9379 0.9379 0.8009 0.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78116.08155251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85817344
PAW double counting = 82312.06586182 -81915.36314398
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5209.95173084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.01014358 eV
energy without entropy = -845.02173959 energy(sigma->0) = -845.01400892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.2105758E-03 (-0.2344821E-05)
number of electron 560.0000350 magnetization
augmentation part 41.6220731 magnetization
Broyden mixing:
rms(total) = 0.52598E-03 rms(broyden)= 0.52529E-03
rms(prec ) = 0.60368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8653
7.8800 3.8081 2.7086 2.4428 1.4303 1.1462 1.1462 0.9972 0.9972 1.0190
1.0190 0.9032 0.9032 0.7895 0.7895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78116.22264886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85743194
PAW double counting = 82311.60021820 -81914.89752013
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5209.81008381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.01035416 eV
energy without entropy = -845.02195017 energy(sigma->0) = -845.01421950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4922222E-04 (-0.8414382E-06)
number of electron 560.0000350 magnetization
augmentation part 41.6219316 magnetization
Broyden mixing:
rms(total) = 0.50194E-03 rms(broyden)= 0.50181E-03
rms(prec ) = 0.54459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8583
7.8468 3.9409 2.8098 2.4385 1.8716 1.0183 1.0183 1.1781 1.1781 0.9470
0.9470 1.0308 1.0308 0.8388 0.8388 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78116.22454843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85933167
PAW double counting = 82312.82534387 -81916.12254937
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5209.81022962
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.01040338 eV
energy without entropy = -845.02199939 energy(sigma->0) = -845.01426872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2563408E-04 (-0.2461976E-06)
number of electron 560.0000350 magnetization
augmentation part 41.6219523 magnetization
Broyden mixing:
rms(total) = 0.33025E-03 rms(broyden)= 0.33021E-03
rms(prec ) = 0.35862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
8.1190 4.4859 2.8869 2.4494 2.2260 1.0819 1.0819 1.0630 1.0630 1.0769
1.0769 1.1068 1.0095 0.9279 0.9279 0.8070 0.8070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78116.19701190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85946783
PAW double counting = 82313.61818480 -81916.91484236
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5209.83847587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.01042902 eV
energy without entropy = -845.02202503 energy(sigma->0) = -845.01429435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1142683E-04 (-0.1686315E-06)
number of electron 560.0000350 magnetization
augmentation part 41.6219145 magnetization
Broyden mixing:
rms(total) = 0.15838E-03 rms(broyden)= 0.15828E-03
rms(prec ) = 0.17495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
8.0024 4.7180 2.9148 2.5090 2.2163 1.6949 1.0626 1.0626 1.1160 1.1160
1.0605 1.0605 0.9748 0.9748 0.9324 0.7897 0.7858 0.7858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78116.19749886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86013456
PAW double counting = 82314.27530916 -81917.57190631
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5209.83872750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.01044044 eV
energy without entropy = -845.02203645 energy(sigma->0) = -845.01430578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2595312E-05 (-0.7165794E-07)
number of electron 560.0000350 magnetization
augmentation part 41.6219145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46126.73348150
-Hartree energ DENC = -78116.20175462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86040973
PAW double counting = 82314.07739192 -81917.37409502
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -5209.83464355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.01044304 eV
energy without entropy = -845.02203905 energy(sigma->0) = -845.01430838
--------------------------------------------------------------------------------------------------------
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 -90.2054 2 -90.2476 3 -90.0866 4 -90.0016 5 -89.9667
6 -90.2209 7 -90.2359 8 -90.1137 9 -90.1987 10 -89.6257
11 -89.9781 12 -90.2760 13 -90.2092 14 -90.0273 15 -90.3431
16 -90.2268 17 -90.9616 18 -90.0156 19 -90.2467 20 -90.1910
21 -90.2647 22 -90.1430 23 -90.1303 24 -90.5401 25 -89.9967
26 -90.4120 27 -90.1875 28 -91.0778 29 -90.6389 30 -90.3854
31 -90.4250 32 -75.5127 33 -76.1715 34 -76.1252 35 -75.9019
36 -76.5279 37 -76.0072 38 -76.1217 39 -75.6443 40 -76.0856
41 -76.1284 42 -76.0927 43 -75.6501 44 -76.1154 45 -76.1847
46 -76.1213 47 -76.5006 48 -75.5403 49 -75.9160 50 -76.0815
51 -75.8236 52 -76.5066 53 -76.1119 54 -76.1336 55 -76.0489
56 -76.0749 57 -76.1277 58 -76.0743 59 -76.1713 60 -76.0581
61 -76.0215 62 -76.3189 63 -75.5415 64 -76.3544 65 -76.1087
66 -76.7144 67 -76.5767 68 -76.2985 69 -76.0904 70 -76.3911
71 -76.0955 72 -76.2030 73 -76.0777 74 -76.3741 75 -76.1852
76 -76.5254 77 -76.2116 78 -76.1695 79 -75.5689 80 -75.9865
81 -76.0720 82 -76.4157 83 -76.5680 84 -76.1124 85 -76.1299
86 -76.7516 87 -76.0751 88 -76.3803 89 -76.0618 90 -76.2924
91 -76.1054 92 -76.1737 93 -76.1209 94 -75.5909 95 -76.3937
96 -76.1737 97 -76.1407 98 -76.1195 99 -75.5594 100 -76.0348
101 -74.8736 102 -39.0011 103 -40.7506 104 -39.0397 105 -40.7193
106 -39.0119 107 -40.7908 108 -39.0451 109 -40.7828 110 -40.2079
111 -40.1826 112 -40.3862 113 -39.9679 114 -39.6593 115 -40.6407
116 -38.7867 117 -38.6430
E-fermi : -1.4492 XC(G=0): -6.1408 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.0295 2.00000
259 -3.0075 2.00000
260 -2.9842 2.00000
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262 -2.9619 2.00000
263 -2.9514 2.00000
264 -2.9155 2.00000
265 -2.8518 2.00000
266 -2.8316 2.00000
267 -2.7914 2.00000
268 -2.7693 2.00000
269 -2.7188 2.00000
270 -2.6714 2.00000
271 -2.6576 2.00000
272 -2.6290 2.00000
273 -2.6076 2.00000
274 -2.5425 2.00000
275 -2.5064 2.00000
276 -2.4888 2.00000
277 -2.4731 2.00000
278 -2.3808 2.00000
279 -2.2802 2.00000
280 -1.6176 2.00011
281 2.6487 -0.00000
282 3.0661 -0.00000
283 3.5795 -0.00000
284 3.8689 -0.00000
285 4.3446 0.00000
286 4.3631 0.00000
287 4.4215 0.00000
288 4.5269 0.00000
289 4.6134 0.00000
290 4.7837 0.00000
291 4.8052 0.00000
292 5.0107 0.00000
293 5.0704 0.00000
294 5.1683 0.00000
295 5.2351 0.00000
296 5.2505 0.00000
297 5.3347 0.00000
298 5.3856 0.00000
299 5.4520 0.00000
300 5.5108 0.00000
301 5.5596 0.00000
302 5.6644 0.00000
303 5.7532 0.00000
304 5.8153 0.00000
305 5.8941 0.00000
306 5.9282 0.00000
307 5.9993 0.00000
308 6.0870 0.00000
309 6.1471 0.00000
310 6.1684 0.00000
311 6.2025 0.00000
312 6.2463 0.00000
313 6.2652 0.00000
314 6.3249 0.00000
315 6.3515 0.00000
316 6.3683 0.00000
317 6.4283 0.00000
318 6.4292 0.00000
319 6.4737 0.00000
320 6.5147 0.00000
321 6.5402 0.00000
322 6.5745 0.00000
323 6.5990 0.00000
324 6.6351 0.00000
325 6.6902 0.00000
326 6.7101 0.00000
327 6.7567 0.00000
328 6.7817 0.00000
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330 6.8266 0.00000
331 6.8602 0.00000
332 6.8696 0.00000
333 6.8992 0.00000
334 6.9275 0.00000
335 6.9625 0.00000
336 7.0114 0.00000
337 7.0383 0.00000
338 7.0701 0.00000
339 7.1205 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7224 2.00000
3 -21.6883 2.00000
4 -21.6146 2.00000
5 -21.5396 2.00000
6 -21.5098 2.00000
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339 7.1444 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
19.198 26.790 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.790 37.388 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.985 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.985
-0.003 -0.005 7.985 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.003 -0.000 7.984 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.201 0.012 0.071 -0.082 -0.007 -0.031
-7.076 3.880 -0.119 -0.006 -0.040 0.047 0.004 0.018
0.201 -0.119 5.978 0.057 -0.116 -1.968 -0.015 0.045
0.012 -0.006 0.057 6.437 0.021 -0.015 -2.146 -0.009
0.071 -0.040 -0.116 0.021 5.971 0.045 -0.009 -1.963
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57562.30212 57729.46987-69165.22737 34.57588 287.26354 -182.57733
Hartree 67662.94823 67421.53579-56968.24802 36.25084 313.41285 -106.61306
E(xc) -2610.18290 -2608.17264 -2609.92037 0.80826 -0.04068 -0.47069
Local ************************118235.19222 -46.73465 -609.64387 254.89112
n-local -801.65350 -791.91725 -776.92865 -8.95145 -2.38418 -0.81158
augment 336.83084 330.26262 328.77540 -0.15735 0.49837 2.52518
Kinetic 10557.72851 10452.59532 10426.91027 -5.21693 6.30346 38.38350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3226542 -28.3935769 -45.8493265 10.5746045 -4.5905125 5.3271455
in kB -11.0360135 -20.4502363 -33.0225939 7.6162704 -3.3062783 3.8368320
external PRESSURE = -21.5029479 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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0.750E+02 -.146E+03 -.686E+03 -.864E+02 0.169E+03 0.659E+03 0.113E+02 -.229E+02 0.261E+02 -.321E-03 0.169E-03 0.667E-03
-.101E+03 0.907E+02 -.936E+03 0.948E+02 -.125E+03 0.949E+03 0.682E+01 0.333E+02 -.112E+02 0.192E-03 -.303E-03 0.528E-03
0.121E+03 -.122E+03 -.804E+03 -.145E+03 0.141E+03 0.784E+03 0.268E+02 -.209E+02 0.183E+02 -.892E-04 -.213E-03 0.449E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.379E-04 -.154E-03 -.622E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.136E-04 -.378E-04 -.146E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.364E-04 -.638E-04 0.140E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.367E-05 0.113E-03 -.136E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.392E-04 -.133E-03 -.233E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.655E-04 -.442E-04 -.133E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.328E+00 -.521E-04 -.864E-04 0.423E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.645E-04 0.113E-03 -.119E-03
-.277E+02 0.390E+02 -.269E+02 0.330E+02 -.422E+02 0.222E+02 -.532E+01 0.327E+01 0.474E+01 0.759E-04 -.669E-04 0.212E-04
0.450E+02 0.542E+02 -.947E+02 -.508E+02 -.589E+02 0.913E+02 0.575E+01 0.463E+01 0.340E+01 -.295E-04 0.158E-04 0.763E-04
0.486E+02 -.745E+02 -.146E+03 -.536E+02 0.811E+02 0.145E+03 0.500E+01 -.660E+01 0.522E+00 0.364E-04 -.409E-04 0.777E-04
-.258E+02 0.743E+02 -.160E+03 0.281E+02 -.821E+02 0.160E+03 -.222E+01 0.779E+01 -.287E+00 -.356E-04 0.537E-04 0.161E-03
0.251E+02 -.441E+01 -.193E+03 -.295E+02 0.185E+01 0.200E+03 0.440E+01 0.258E+01 -.633E+01 0.213E-05 0.188E-04 0.834E-04
-.825E+02 -.464E+02 -.168E+03 0.907E+02 0.523E+02 0.171E+03 -.733E+01 -.508E+01 -.207E+01 -.106E-03 -.145E-03 0.562E-05
-.154E+02 0.867E+01 -.182E+03 0.179E+02 -.103E+02 0.187E+03 -.273E+01 0.190E+01 -.661E+01 0.516E-05 -.638E-04 -.132E-04
0.322E+02 -.671E+02 -.184E+03 -.320E+02 0.668E+02 0.184E+03 0.109E+01 -.295E+01 -.343E+01 -.216E-04 0.489E-04 0.163E-03
-----------------------------------------------------------------------------------------------
-.794E+02 -.897E+02 0.461E+02 0.853E-13 0.469E-12 0.114E-11 0.794E+02 0.897E+02 -.460E+02 0.524E-03 -.152E-02 0.276E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.009709 0.071604 0.171481
3.58959 1.21708 7.20073 -0.066282 -0.055031 0.019394
2.96395 0.86988 14.27505 0.002060 0.012233 0.009801
0.92656 3.88259 3.51145 -0.009581 -0.028938 0.053085
0.85831 3.73111 10.84176 -0.148244 0.374794 -0.490510
3.37277 3.62283 5.36114 -0.002900 0.012742 0.002128
3.32257 3.40879 12.58212 -0.036511 0.001512 0.047209
1.20356 6.15965 8.95365 -0.091035 -0.185701 0.273463
3.64701 6.09212 7.18926 -0.004541 0.003056 0.121814
3.11092 5.81681 14.40090 0.133155 0.255995 0.693233
1.05408 8.74028 3.43899 0.003353 0.006096 0.051585
0.80825 8.54511 10.86511 0.281562 -0.107911 0.007969
3.45220 8.50379 5.35799 -0.013476 -0.030295 -0.003772
3.31601 8.19320 12.62223 -0.018578 0.034581 0.062787
6.03615 1.69686 9.06506 0.028036 -0.050106 -0.112132
8.42030 0.97298 7.22532 0.068936 -0.018604 -0.012505
7.91962 1.18585 14.44410 -0.011967 0.032785 0.043367
5.76205 3.60490 3.48479 0.045988 -0.012508 0.084790
5.79472 4.14746 10.80471 -0.252983 0.824018 -0.172885
8.20043 3.39586 5.38124 0.029003 0.035076 -0.000134
8.11453 3.44568 12.56074 -0.025003 -0.002916 0.025994
6.10805 6.62384 9.02796 -0.067396 -0.062221 0.193751
8.48264 5.90085 7.15209 0.044161 0.030556 0.098592
7.95592 6.40549 15.28742 0.107781 0.058688 0.001671
5.83325 8.48218 3.46283 0.040450 0.002282 0.088864
5.69748 9.02149 10.85720 0.324831 -0.657351 0.667603
8.29882 8.29484 5.30974 0.006789 0.007693 -0.013477
8.14281 8.34358 12.77038 0.003761 0.024412 0.019374
9.39902 3.78486 15.24217 0.034265 0.020778 -0.081518
5.31016 2.10065 15.28901 -0.086415 -0.134157 -0.099260
6.02652 4.73817 16.79693 -2.957876 2.264720 1.752760
0.64439 0.17696 2.42622 -0.012561 -0.005394 -0.012529
0.74100 0.30869 10.27768 -0.129321 0.036052 -0.131583
2.88448 2.37469 6.29324 -0.001266 0.030606 -0.006321
2.98724 1.83412 12.95108 0.010954 -0.007163 -0.022690
1.45151 2.64674 2.52576 0.005108 0.029501 -0.020663
1.46876 2.72366 9.72716 -0.021888 -0.153676 -0.123364
4.02164 4.79926 6.28100 0.019322 -0.094824 -0.044761
3.45265 4.29478 13.94881 0.041615 0.218915 0.173954
4.47974 3.03892 4.31776 0.041490 -0.019618 -0.032586
4.31661 3.68215 11.26569 -0.462586 -0.667626 1.314547
2.11706 4.27240 4.55941 -0.053084 0.020661 -0.022963
1.87460 3.95610 12.05190 -0.002028 0.022261 -0.041506
2.55190 0.71329 8.35220 0.045208 -0.002936 -0.056773
1.47189 0.72927 14.92198 -0.004745 0.005875 0.011959
0.08341 1.43866 7.87971 -0.046899 0.022317 -0.072195
8.73170 2.25127 15.40698 -0.026476 0.058566 0.039884
0.44175 5.09899 2.57529 -0.010399 -0.001218 -0.005820
0.63773 5.16482 10.10864 -0.220337 0.136554 -0.408537
2.95125 7.26048 6.28911 -0.016537 0.068124 -0.047692
3.65249 6.70386 13.13162 0.025047 -0.099169 0.024508
1.56248 7.45987 2.50371 0.003197 -0.014350 -0.015654
1.35048 7.61258 9.66019 -0.030684 0.088470 -0.001116
4.05657 9.69745 6.29069 0.020863 -0.049074 -0.020148
3.62867 9.19043 13.87000 0.004931 0.003865 -0.021259
4.59099 7.91576 4.35308 0.036596 0.002580 -0.014349
4.23281 8.50859 11.33557 0.419548 0.251783 -0.490145
2.22236 9.13945 4.50719 -0.039748 0.021983 -0.016973
1.76887 8.45241 12.17712 -0.022809 0.006885 -0.033243
2.64685 5.65476 8.40204 0.063833 0.023211 -0.099919
0.22681 6.28753 7.66557 -0.026639 0.055636 -0.100510
9.09030 5.30910 15.86359 0.017920 -0.059809 0.122612
5.38392 9.65427 2.45359 0.011255 -0.012806 -0.021942
5.55520 0.81078 10.34841 0.096941 -0.031319 0.188216
7.91224 1.92803 6.01403 -0.026604 0.043204 -0.001517
7.61547 1.95145 13.02138 0.021930 -0.003520 -0.016900
6.28554 2.33641 2.54176 -0.010181 0.012535 -0.020324
6.36658 3.19261 9.61539 0.072618 -0.073964 0.137107
8.51294 4.36385 6.64820 -0.006028 -0.109324 -0.075991
8.92060 4.18873 13.73573 -0.020586 -0.008425 -0.059178
9.44878 3.23774 4.36018 0.076636 -0.025903 -0.040277
9.16950 3.21020 11.41731 1.144260 -0.297304 -1.815742
6.92645 3.97821 4.56292 -0.068762 0.018024 -0.028713
6.82659 4.25720 12.05842 -0.011854 0.014710 -0.034289
7.34095 0.97883 8.43504 -0.069050 0.023322 0.032975
6.51021 0.93525 15.25953 0.026241 -0.010018 0.008691
4.89956 1.84076 7.92183 0.041035 0.008034 0.035181
3.84756 1.44491 15.53693 -0.091880 -0.079168 -0.014943
5.34721 4.79373 2.48188 -0.005929 0.007290 -0.044138
5.67529 5.67096 10.26805 -0.168254 0.062888 -0.364763
7.99725 6.80777 5.89551 -0.032759 0.053331 -0.037230
8.04640 7.00663 13.74261 -0.012454 0.013400 -0.082846
6.32564 7.19929 2.52386 0.005374 0.003522 -0.018685
6.26555 8.12359 9.63228 0.002436 0.090710 -0.106201
8.61515 9.23336 6.60173 0.012182 -0.050434 -0.024976
8.62949 9.53358 13.90183 -0.002121 0.001291 -0.014218
9.54610 8.16156 4.28925 0.080370 -0.022037 -0.026746
9.07397 8.10290 11.39116 -0.819884 0.223638 1.776266
7.02883 8.89158 4.49465 -0.080926 0.049006 -0.045944
6.70530 8.85224 12.16939 -0.009285 -0.000950 -0.032404
7.51065 6.08997 8.43386 -0.000288 -0.015877 -0.051332
6.57281 5.55658 15.49428 -0.413710 0.249327 -0.328490
5.01577 6.66898 7.83504 -0.023137 0.016104 -0.091042
3.89847 6.00143 15.85084 -1.188858 2.633542 2.243603
5.53602 3.24828 16.38880 -0.528073 0.097631 -0.069978
5.30404 2.68697 13.75329 0.016919 0.048512 -0.081492
8.09677 7.61686 16.37954 0.021912 0.041399 0.029164
1.17778 3.55753 15.74686 0.031412 -0.016492 0.008873
1.57298 6.33240 14.58681 -0.139922 0.008420 -0.131356
7.22265 4.33982 17.75982 0.783162 -1.221628 1.219007
4.90164 5.77545 18.08600 2.345414 -2.173891 -1.347553
0.95210 1.12076 2.52247 0.001961 -0.017633 -0.005505
1.89314 2.93082 1.70904 0.007392 -0.015874 0.008267
0.88183 5.99330 2.57623 0.008382 0.004710 -0.000087
1.99364 7.70856 1.66965 -0.000074 -0.011313 0.022894
5.71907 0.84666 2.54068 0.004061 -0.013847 -0.020573
6.66177 2.60193 1.68657 0.002871 -0.011688 0.012421
5.72170 5.71592 2.54705 0.013875 0.015118 -0.000732
6.71525 7.45201 1.67072 0.007224 -0.016051 0.018125
5.98242 2.26329 13.18317 0.020712 -0.015050 -0.011637
0.79337 0.17302 14.49024 0.008873 -0.002839 0.001423
7.49991 8.37889 16.28989 -0.004045 -0.006115 0.022568
1.42453 2.60873 15.76749 0.016848 -0.005630 -0.000187
1.06399 6.00657 15.35390 -0.005436 0.018260 0.018952
7.96756 4.88561 17.96250 0.875170 0.855991 0.236509
5.28684 5.50696 18.96863 -0.320728 0.279806 -0.928482
3.58235 6.75139 16.64926 1.324106 -3.281497 -3.352518
-----------------------------------------------------------------------------------
total drift: 0.014332 -0.012980 0.053804
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.0104430386 eV
energy without entropy= -845.0220390495 energy(sigma->0) = -845.01430838
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.984 0.501 2.116
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 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.974 0.489 2.091
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.627 0.999 0.527 2.153
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 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.940 0.465 2.024
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.599 0.892 0.433 1.925
29 0.622 0.951 0.468 2.041
30 0.627 0.981 0.501 2.110
31 0.616 0.908 0.436 1.960
32 1.238 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 2.980 0.006 4.221
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 1.236 2.995 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
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 2.958 0.006 4.200
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 1.239 2.989 0.006 4.235
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.241 2.953 0.006 4.200
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.999 0.007 4.247
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 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.239 2.978 0.006 4.224
93 1.231 3.007 0.005 4.242
94 1.244 2.885 0.007 4.135
95 1.230 3.007 0.005 4.241
96 1.247 2.981 0.011 4.238
97 1.243 2.956 0.011 4.210
98 1.247 2.955 0.011 4.214
99 1.243 2.964 0.010 4.218
100 1.241 3.005 0.011 4.258
101 1.264 2.817 0.009 4.090
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.160 0.007 0.001 0.167
116 0.151 0.005 0.000 0.156
117 0.112 0.003 0.000 0.114
--------------------------------------------------
tot 108.12 239.13 16.07 363.32
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1064.758
User time (sec): 871.983
System time (sec): 192.776
Elapsed time (sec): 1065.106
Maximum memory used (kb): 943364.
Average memory used (kb): N/A
Minor page faults: 301271
Major page faults: 0
Voluntary context switches: 22566