iterations/neb0_image03_iter68_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 21:18:17
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 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.822 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.857 0.545- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.508 0.693- 92 1.63 95 1.63 100 1.64 94 1.64
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.185 0.551- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.636- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.388 0.689 0.566- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.857 0.519- 14 1.64 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.926 0.538 0.680- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.202 0.556- 17 1.64 21 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.661- 30 1.62 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.845 0.720 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.980 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.677 0.571 0.645- 31 1.63 24 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.586 0.679- 31 1.64 10 1.66
95 0.569 0.341 0.690- 30 1.61 31 1.63
96 0.539 0.262 0.580- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.672- 113 0.98 29 1.62
99 0.185 0.649 0.634- 114 0.97 10 1.63
100 0.635 0.539 0.757- 115 0.97 31 1.64
101 0.401 0.656 0.795- 116 0.97 117 1.00
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.225 0.558- 96 0.98
111 0.078 0.013 0.619- 45 0.98
112 0.770 0.856 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.133 0.610 0.666- 99 0.97
115 0.734 0.540 0.761- 100 0.97
116 0.494 0.625 0.801- 101 0.97
117 0.396 0.658 0.752- 101 1.00
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)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.300110140 0.087101000 0.607931700
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344122260 0.344979830 0.536108310
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336562360 0.589888510 0.619082430
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346660350 0.836603960 0.539392110
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814074330 0.122937210 0.617017850
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838443930 0.354332110 0.536017840
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821758360 0.655042580 0.649368850
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842018160 0.857417700 0.544514030
0.966712420 0.387136080 0.650906170
0.541889120 0.212705220 0.647764850
0.575287930 0.508315180 0.692991450
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.298580070 0.185438560 0.551248560
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358376840 0.435982830 0.594535190
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197927330 0.407148340 0.513295970
0.266469850 0.070596270 0.356161400
0.148504500 0.070749290 0.636324470
0.013143400 0.145037230 0.335993460
0.895034810 0.232262320 0.658941170
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387513660 0.688796150 0.566430360
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374770670 0.944441300 0.590908490
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187237810 0.856693060 0.519207440
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925696050 0.537611020 0.679645680
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785348690 0.202219000 0.556408810
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.924575680 0.429073140 0.585767910
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705545210 0.436288260 0.514401250
0.757940430 0.097847130 0.359697430
0.667509840 0.096570880 0.650260120
0.507396410 0.186302410 0.337791170
0.391767240 0.148776990 0.661176020
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.845300600 0.719750150 0.584884800
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886968480 0.979967820 0.593681830
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692957050 0.906571730 0.519250580
0.775356140 0.622372230 0.359647080
0.677476230 0.571098170 0.644509160
0.519321740 0.681792840 0.334086530
0.429298750 0.585570270 0.678689460
0.568651760 0.341205420 0.689767940
0.538946760 0.261508620 0.580197480
0.827498260 0.775207380 0.698129320
0.123260220 0.365186130 0.672465290
0.184606970 0.649188820 0.634358420
0.634713370 0.538924230 0.757236120
0.400657510 0.656486640 0.794589150
0.102292360 0.112412470 0.107321790
0.198865400 0.298167950 0.072601200
0.095080560 0.612451630 0.109616750
0.209179350 0.788478100 0.070919850
0.591497090 0.084283250 0.108099100
0.688240550 0.264416260 0.071642070
0.591767400 0.583985550 0.108371110
0.693729260 0.762150320 0.070965380
0.615957940 0.224502850 0.557755750
0.077938450 0.013011050 0.618908120
0.769501850 0.855837360 0.694816860
0.149909330 0.268451910 0.674703710
0.133376120 0.609565190 0.666011380
0.734035780 0.540272790 0.761273830
0.494186460 0.624661090 0.800592640
0.395961940 0.658208420 0.752133260
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)
0.12729226 0.12839901 0.38587568
0.37296141 0.12229756 0.30701142
0.30011014 0.08710100 0.60793170
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34412226 0.34497983 0.53610831
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33656236 0.58988851 0.61908243
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34666035 0.83660396 0.53939211
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81407433 0.12293721 0.61701785
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83844393 0.35433211 0.53601784
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82175836 0.65504258 0.64936885
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84201816 0.85741770 0.54451403
0.96671242 0.38713608 0.65090617
0.54188912 0.21270522 0.64776485
0.57528793 0.50831518 0.69299145
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29858007 0.18543856 0.55124856
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35837684 0.43598283 0.59453519
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19792733 0.40714834 0.51329597
0.26646985 0.07059627 0.35616140
0.14850450 0.07074929 0.63632447
0.01314340 0.14503723 0.33599346
0.89503481 0.23226232 0.65894117
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38751366 0.68879615 0.56643036
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37477067 0.94444130 0.59090849
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18723781 0.85669306 0.51920744
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92569605 0.53761102 0.67964568
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78534869 0.20221900 0.55640881
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92457568 0.42907314 0.58576791
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70554521 0.43628826 0.51440125
0.75794043 0.09784713 0.35969743
0.66750984 0.09657088 0.65026012
0.50739641 0.18630241 0.33779117
0.39176724 0.14877699 0.66117602
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84530060 0.71975015 0.58488480
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88696848 0.97996782 0.59368183
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69295705 0.90657173 0.51925058
0.77535614 0.62237223 0.35964708
0.67747623 0.57109817 0.64450916
0.51932174 0.68179284 0.33408653
0.42929875 0.58557027 0.67868946
0.56865176 0.34120542 0.68976794
0.53894676 0.26150862 0.58019748
0.82749826 0.77520738 0.69812932
0.12326022 0.36518613 0.67246529
0.18460697 0.64918882 0.63435842
0.63471337 0.53892423 0.75723612
0.40065751 0.65648664 0.79458915
0.10229236 0.11241247 0.10732179
0.19886540 0.29816795 0.07260120
0.09508056 0.61245163 0.10961675
0.20917935 0.78847810 0.07091985
0.59149709 0.08428325 0.10809910
0.68824055 0.26441626 0.07164207
0.59176740 0.58398555 0.10837111
0.69372926 0.76215032 0.07096538
0.61595794 0.22450285 0.55775575
0.07793845 0.01301105 0.61890812
0.76950185 0.85583736 0.69481686
0.14990933 0.26845191 0.67470371
0.13337612 0.60956519 0.66601138
0.73403578 0.54027279 0.76127383
0.49418646 0.62466109 0.80059264
0.39596194 0.65820842 0.75213326
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92436924 0.84874002 14.24242933
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35323742 3.36159386 12.55977393
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27957134 5.74806241 14.50366506
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37796938 8.15213670 12.63670575
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93260078 1.19793951 14.45529674
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17006596 3.45272547 12.55765443
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00747642 6.38294451 15.21320562
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20489440 8.35495244 12.75670045
9.41995517 3.77237785 15.24922146
5.28034099 2.07266773 15.17562762
5.60578968 4.95318577 16.23518193
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.90945975 1.80697267 12.91447486
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49213861 4.24835621 13.92858018
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92866724 3.96738371 12.02533373
2.59656749 0.68791265 8.34403531
1.44707537 0.68940372 14.90760606
0.12807350 1.41328918 7.87154726
8.72150560 2.26323837 15.43746287
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77605711 6.71185010 13.27014922
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65188534 9.20293825 13.84361501
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82450514 8.34789132 12.16382576
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.02027853 5.23865381 15.92252150
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65268895 1.97048665 13.03536755
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.00936129 4.18102598 13.72318315
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87505830 4.25133242 12.05122788
7.38561409 0.95345375 8.42687629
6.50442948 0.94101756 15.23408601
4.94423299 1.81539030 7.91366344
3.81750535 1.44973060 15.48982022
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.23687954 7.01347578 13.70249393
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64290470 9.54912003 13.90858794
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75239524 8.83392504 12.16483643
7.55531834 6.06459417 8.42569670
6.60154518 5.56496332 15.09935436
5.06043722 6.64360761 7.82687232
4.18322440 5.70598409 15.90011949
5.54112472 3.32481480 16.15966257
5.25166969 2.54822368 13.59268090
8.06340784 7.55386878 16.35555031
1.20108703 3.55849051 15.75430163
1.79886939 6.32590360 14.86154607
6.18485019 5.25145015 17.74028550
3.90413499 6.39701590 18.61538034
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
6.00209127 2.18762761 13.06692323
0.75945720 0.12678383 14.49958138
7.49827227 8.33955310 16.27794705
1.46076448 2.61588132 15.80674261
1.29965959 5.93979827 15.60310149
7.15267953 5.26459095 17.83487968
4.81551101 6.08689755 18.75602818
3.85837985 6.41379347 17.62073733
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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 1350
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) : 0.4236518E+04 (-0.2386771E+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 = 46210.92948377
-Hartree energ DENC = -76313.99364263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17275526
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01590284
eigenvalues EBANDS = -1933.66689191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.51752373 eV
energy without entropy = 4236.50162089 energy(sigma->0) = 4236.51222278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4667830E+04 (-0.4568307E+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 = 46210.92948377
-Hartree energ DENC = -76313.99364263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17275526
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02233821
eigenvalues EBANDS = -6601.50308522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.31223422 eV
energy without entropy = -431.33457243 energy(sigma->0) = -431.31968029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118986E+03 (-0.5097088E+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 = 46210.92948377
-Hartree energ DENC = -76313.99364263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17275526
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176674
eigenvalues EBANDS = -7113.39106504
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.21078550 eV
energy without entropy = -943.22255224 energy(sigma->0) = -943.21470775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1216416E+02 (-0.1211956E+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 = 46210.92948377
-Hartree energ DENC = -76313.99364263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17275526
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173451
eigenvalues EBANDS = -7125.55519019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.37494289 eV
energy without entropy = -955.38667740 energy(sigma->0) = -955.37885439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3927848E+00 (-0.3922519E+00)
number of electron 559.9999825 magnetization
augmentation part 51.8857383 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81215E+01
rms(prec ) = 0.84384E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -76313.99364263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17275526
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01172879
eigenvalues EBANDS = -7125.94796930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.76772771 eV
energy without entropy = -955.77945650 energy(sigma->0) = -955.77163731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080114E+03 (-0.4702846E+02)
number of electron 559.9999860 magnetization
augmentation part 42.2507272 magnetization
Broyden mixing:
rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01
rms(prec ) = 0.37976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -77616.15159961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08818822
PAW double counting = 45932.16275282 -45535.53223443
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.98167257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.75631500 eV
energy without entropy = -847.76791081 energy(sigma->0) = -847.76018027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4623516E+00 (-0.1447451E+01)
number of electron 559.9999862 magnetization
augmentation part 41.5675456 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -77823.22102891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26806703
PAW double counting = 65639.07181249 -65242.12522161
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.94584300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.29396337 eV
energy without entropy = -847.30555923 energy(sigma->0) = -847.29782866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3354003E+00 (-0.9681286E-01)
number of electron 559.9999861 magnetization
augmentation part 41.7831448 magnetization
Broyden mixing:
rms(total) = 0.59319E+00 rms(broyden)= 0.59317E+00
rms(prec ) = 0.61044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
1.0860 1.0860 2.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -77918.36125130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.21511066
PAW double counting = 75682.89609936 -75286.00520370
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.36156877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95856312 eV
energy without entropy = -846.97015898 energy(sigma->0) = -846.96242841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4683298E-01 (-0.4084353E-01)
number of electron 559.9999861 magnetization
augmentation part 41.7076119 magnetization
Broyden mixing:
rms(total) = 0.85483E-01 rms(broyden)= 0.85436E-01
rms(prec ) = 0.96060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
2.5221 1.0367 1.0367 1.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78040.67708231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11453894
PAW double counting = 83526.15893016 -83129.84899561
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.31737195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91173014 eV
energy without entropy = -846.92332600 energy(sigma->0) = -846.91559543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.7057561E-02 (-0.7472131E-02)
number of electron 559.9999861 magnetization
augmentation part 41.6642143 magnetization
Broyden mixing:
rms(total) = 0.60154E-01 rms(broyden)= 0.60124E-01
rms(prec ) = 0.68251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
2.5542 1.6394 1.0242 1.0242 0.6488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78063.37111453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67630817
PAW double counting = 83114.94018974 -82718.59485326
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5349.22756845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91878770 eV
energy without entropy = -846.93038357 energy(sigma->0) = -846.92265299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.8863433E-04 (-0.6768004E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6778084 magnetization
Broyden mixing:
rms(total) = 0.34503E-01 rms(broyden)= 0.34500E-01
rms(prec ) = 0.43199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.5066 2.2304 1.0356 1.0356 1.0064 1.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78073.41326251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77394665
PAW double counting = 82906.74669465 -82510.32150007
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5339.36300569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91887633 eV
energy without entropy = -846.93047220 energy(sigma->0) = -846.92274162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1613806E-02 (-0.6974188E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6778890 magnetization
Broyden mixing:
rms(total) = 0.11901E-01 rms(broyden)= 0.11889E-01
rms(prec ) = 0.20964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
2.9441 2.5231 1.1441 1.1441 0.9056 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78089.90380590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91743331
PAW double counting = 82578.64220870 -82182.15067606
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5323.08390082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92049014 eV
energy without entropy = -846.93208601 energy(sigma->0) = -846.92435543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3800550E-02 (-0.4587723E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6831130 magnetization
Broyden mixing:
rms(total) = 0.13563E-01 rms(broyden)= 0.13557E-01
rms(prec ) = 0.17632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
3.1231 2.5430 1.1244 1.1244 1.1483 1.1483 0.8987 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78102.24215377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98587902
PAW double counting = 82472.92040241 -82076.37824880
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5310.86842017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92429069 eV
energy without entropy = -846.93588656 energy(sigma->0) = -846.92815598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4442492E-02 (-0.2997226E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6831046 magnetization
Broyden mixing:
rms(total) = 0.94792E-02 rms(broyden)= 0.94709E-02
rms(prec ) = 0.12272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
3.4257 2.4844 2.0233 1.1345 1.1345 0.9058 1.0448 1.0140 1.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78109.32213058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00915557
PAW double counting = 82521.92076146 -82125.37699464
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.81777562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92873318 eV
energy without entropy = -846.94032905 energy(sigma->0) = -846.93259847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4667344E-02 (-0.1113548E-03)
number of electron 559.9999861 magnetization
augmentation part 41.6804220 magnetization
Broyden mixing:
rms(total) = 0.33998E-02 rms(broyden)= 0.33936E-02
rms(prec ) = 0.54373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7025
4.7693 2.7463 2.4992 1.0937 1.0937 1.0674 1.0674 0.9119 0.9119 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78116.98256273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04469363
PAW double counting = 82611.80851586 -82215.27381252
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.18848540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93340053 eV
energy without entropy = -846.94499639 energy(sigma->0) = -846.93726582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2529609E-02 (-0.4422254E-04)
number of electron 559.9999861 magnetization
augmentation part 41.6794344 magnetization
Broyden mixing:
rms(total) = 0.37674E-02 rms(broyden)= 0.37660E-02
rms(prec ) = 0.44478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
5.3190 2.8341 2.4715 1.0509 1.0509 1.2330 1.0098 1.0098 1.1187 0.8619
0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78121.47712053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04937917
PAW double counting = 82638.60447616 -82242.07365859
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.69725697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93593014 eV
energy without entropy = -846.94752600 energy(sigma->0) = -846.93979542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1076765E-02 (-0.2292725E-04)
number of electron 559.9999861 magnetization
augmentation part 41.6794882 magnetization
Broyden mixing:
rms(total) = 0.26053E-02 rms(broyden)= 0.26034E-02
rms(prec ) = 0.30795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
5.5848 2.8217 2.4577 1.4122 1.0199 1.0199 1.1455 1.1455 1.0460 1.0460
0.8368 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78122.59914302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04356153
PAW double counting = 82622.32761686 -82225.79765416
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.56963875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93700690 eV
energy without entropy = -846.94860277 energy(sigma->0) = -846.94087219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6847239E-03 (-0.3261876E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6798053 magnetization
Broyden mixing:
rms(total) = 0.14148E-02 rms(broyden)= 0.14145E-02
rms(prec ) = 0.18044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8412
6.6922 3.1372 2.4851 2.4851 0.9693 0.9693 1.1677 1.1677 0.8699 1.0145
1.0145 0.9819 0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78123.26341458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04047464
PAW double counting = 82611.24050574 -82214.71075291
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.90275514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93769162 eV
energy without entropy = -846.94928749 energy(sigma->0) = -846.94155691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5840706E-03 (-0.4134712E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6801224 magnetization
Broyden mixing:
rms(total) = 0.69636E-03 rms(broyden)= 0.69556E-03
rms(prec ) = 0.86736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8501
7.0437 3.4300 2.6052 2.4908 0.9873 0.9873 1.1899 1.1899 1.0214 1.0214
1.1002 1.1002 0.8673 0.8673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78124.01815177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03797938
PAW double counting = 82604.80628885 -82208.27731465
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.14532813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93827569 eV
energy without entropy = -846.94987156 energy(sigma->0) = -846.94214098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1186491E-03 (-0.3168961E-05)
number of electron 559.9999861 magnetization
augmentation part 41.6798652 magnetization
Broyden mixing:
rms(total) = 0.66671E-03 rms(broyden)= 0.66560E-03
rms(prec ) = 0.74720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
7.3200 3.5972 2.8108 2.4840 1.2137 1.2137 0.9800 0.9800 1.2133 1.0627
0.9203 0.9203 0.9626 0.8293 0.7308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78124.21537192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04050158
PAW double counting = 82606.04505676 -82209.51610477
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.95072663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93839434 eV
energy without entropy = -846.94999021 energy(sigma->0) = -846.94225963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3948054E-04 (-0.3636487E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6800105 magnetization
Broyden mixing:
rms(total) = 0.59023E-03 rms(broyden)= 0.59019E-03
rms(prec ) = 0.63827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8170
7.3547 3.7652 2.8197 2.4526 1.7247 0.9686 0.9686 1.1790 1.1790 0.9756
0.9756 1.0480 1.0480 0.8595 0.8766 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78124.27818335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04038922
PAW double counting = 82605.18201457 -82208.65193893
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.88896596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93843382 eV
energy without entropy = -846.95002969 energy(sigma->0) = -846.94229911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2018116E-04 (-0.2044991E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6800485 magnetization
Broyden mixing:
rms(total) = 0.27997E-03 rms(broyden)= 0.27987E-03
rms(prec ) = 0.31592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
7.7408 4.6372 2.9460 2.4956 2.2548 0.9872 0.9872 1.1581 1.1581 0.9928
0.9928 1.0235 1.0235 1.0932 0.9996 0.8527 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78124.32467495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04094460
PAW double counting = 82607.62434278 -82211.09371693
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.84360013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93845401 eV
energy without entropy = -846.95004987 energy(sigma->0) = -846.94231929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9630086E-05 (-0.1652981E-06)
number of electron 559.9999861 magnetization
augmentation part 41.6800485 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46210.92948377
-Hartree energ DENC = -78124.39570492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04187697
PAW double counting = 82608.34905376 -82211.81815978
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.77378030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93846364 eV
energy without entropy = -846.95005950 energy(sigma->0) = -846.94232892
--------------------------------------------------------------------------------------------------------
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 -90.3458 2 -90.3176 3 -90.2722 4 -89.9516 5 -90.0908
6 -90.2274 7 -90.4513 8 -90.1932 9 -90.2544 10 -90.2858
11 -89.9241 12 -90.4800 13 -90.2146 14 -90.3891 15 -90.4824
16 -90.2999 17 -91.2410 18 -89.9658 19 -90.4306 20 -90.1992
21 -90.5178 22 -90.2651 23 -90.1847 24 -90.7305 25 -89.9450
26 -90.6232 27 -90.1928 28 -91.2377 29 -90.8338 30 -90.6890
31 -90.5737 32 -75.4358 33 -76.3835 34 -76.1636 35 -76.0530
36 -76.4483 37 -76.1520 38 -76.1533 39 -75.9689 40 -76.0630
41 -76.2700 42 -76.0719 43 -75.7609 44 -76.2207 45 -76.3681
46 -76.2238 47 -76.8205 48 -75.4634 49 -75.9990 50 -76.1121
51 -76.2284 52 -76.4155 53 -76.2024 54 -76.1713 55 -76.2435
56 -76.0507 57 -76.3731 58 -76.0519 59 -76.3839 60 -76.1345
61 -76.0838 62 -76.5759 63 -75.4653 64 -76.5434 65 -76.1457
66 -76.9844 67 -76.5014 68 -76.4591 69 -76.1278 70 -76.6608
71 -76.0741 72 -76.4017 73 -76.0587 74 -76.5851 75 -76.2965
76 -76.8288 77 -76.3112 78 -76.4220 79 -75.4891 80 -76.1362
81 -76.0977 82 -76.5832 83 -76.4835 84 -76.2743 85 -76.1731
86 -77.0066 87 -76.0495 88 -76.5720 89 -76.0411 90 -76.5309
91 -76.1975 92 -76.3538 93 -76.2063 94 -76.4337 95 -76.6249
96 -76.5810 97 -76.3944 98 -76.4168 99 -76.0775 100 -76.4368
101 -74.4345 102 -38.9231 103 -40.6548 104 -38.9580 105 -40.6080
106 -38.9373 107 -40.7040 108 -38.9642 109 -40.6832 110 -40.4920
111 -40.3671 112 -40.6468 113 -40.2972 114 -40.1468 115 -40.6752
116 -38.4749 117 -38.2959
E-fermi : -1.0107 XC(G=0): -6.1403 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.5026 2.00000
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279 -2.4240 2.00000
280 -1.1790 1.99995
281 2.5123 -0.00000
282 3.1346 -0.00000
283 3.6220 -0.00000
284 4.0345 -0.00000
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286 4.4742 0.00000
287 4.5075 0.00000
288 4.5407 0.00000
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290 4.8265 0.00000
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299 5.4483 0.00000
300 5.5051 0.00000
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302 5.6217 0.00000
303 5.7016 0.00000
304 5.7360 0.00000
305 5.8496 0.00000
306 5.9008 0.00000
307 5.9585 0.00000
308 6.0100 0.00000
309 6.0758 0.00000
310 6.1205 0.00000
311 6.1910 0.00000
312 6.2141 0.00000
313 6.2239 0.00000
314 6.2508 0.00000
315 6.3145 0.00000
316 6.3364 0.00000
317 6.3575 0.00000
318 6.4070 0.00000
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324 6.6066 0.00000
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336 6.9312 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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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
19.214 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.421 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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-0.000 -0.000 -0.001 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.197 0.019 0.075 -0.081 -0.009 -0.033
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0.197 -0.115 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.014 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57851.97580 57731.47404-69372.70888 -62.49922 445.76499 -200.46598
Hartree 67763.22716 67420.13813-57058.84862 4.25539 473.52738 -132.77460
E(xc) -2611.08940 -2609.75333 -2611.24791 0.66701 -0.11836 -0.48888
Local ************************118525.20295 69.69819 -939.27137 298.98961
n-local -799.99055 -794.36371 -781.14037 -10.63024 -4.53944 0.87354
augment 335.07331 332.13119 329.89507 0.50131 1.71056 2.04241
Kinetic 10528.23401 10480.41649 10444.65684 5.57233 25.85853 29.02641
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8166744 -23.3611705 -40.5937377 7.5647631 2.9322874 -2.7974907
in kB -12.1120691 -16.8256877 -29.2373000 5.4484573 2.1119555 -2.0148693
external PRESSURE = -19.3916856 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
-----------------------------------------------------------------------------------------------
0.484E+01 0.113E+02 0.738E+02 -.433E+01 -.104E+02 -.738E+02 -.470E+00 -.785E+00 -.160E-01 -.463E-04 -.105E-03 -.270E-03
0.236E+01 0.784E+01 0.232E+03 -.251E+01 -.763E+01 -.232E+03 0.758E-01 -.262E+00 -.296E+00 0.813E-05 -.292E-04 0.198E-03
0.457E+02 0.561E+02 -.458E+03 -.455E+02 -.574E+02 0.457E+03 -.243E+00 0.123E+01 0.237E+00 0.696E-04 -.227E-03 0.396E-03
0.242E+01 -.908E+01 0.508E+03 -.275E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.181E-04 -.464E-04 0.176E-03
0.180E+02 -.650E+00 -.763E+02 -.151E+02 0.197E+01 0.770E+02 -.296E+01 -.800E+00 -.128E+01 -.796E-04 -.249E-04 -.449E-03
0.817E+01 0.291E+00 0.376E+03 -.799E+01 -.105E+00 -.376E+03 -.184E+00 -.172E+00 0.301E+00 -.277E-04 -.619E-04 0.465E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.206E-04 0.613E-04 -.213E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.110E-04 -.381E-04 -.260E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.140E-04 -.492E-04 -.610E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.155E-04 -.166E-04 -.616E-06
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.157E-04 0.689E-04 -.136E-03
-.343E+02 0.370E+02 -.270E+02 0.401E+02 -.398E+02 0.227E+02 -.583E+01 0.277E+01 0.432E+01 0.311E-04 -.546E-04 -.236E-04
0.444E+02 0.550E+02 -.979E+02 -.502E+02 -.596E+02 0.947E+02 0.582E+01 0.467E+01 0.319E+01 -.159E-04 -.100E-03 0.361E-04
0.450E+02 -.779E+02 -.147E+03 -.498E+02 0.847E+02 0.146E+03 0.477E+01 -.682E+01 0.397E+00 -.108E-03 -.316E-04 0.144E-03
-.240E+02 0.752E+02 -.164E+03 0.263E+02 -.830E+02 0.164E+03 -.234E+01 0.779E+01 -.554E+00 0.466E-04 0.920E-05 0.268E-03
0.343E+02 0.263E+01 -.199E+03 -.387E+02 -.574E+01 0.205E+03 0.441E+01 0.313E+01 -.627E+01 0.109E-04 0.295E-04 0.327E-03
-.916E+02 -.127E+01 -.160E+03 0.998E+02 0.151E+01 0.161E+03 -.822E+01 -.172E+00 -.108E+01 -.620E-04 0.486E-04 0.187E-03
-.588E+02 0.846E+01 -.137E+03 0.667E+02 -.111E+02 0.139E+03 -.775E+01 0.265E+01 -.139E+01 -.148E-03 0.455E-04 0.146E-03
0.272E+02 -.287E+02 -.687E+02 -.280E+02 0.290E+02 0.621E+02 0.592E+00 -.209E+00 0.756E+01 -.840E-04 0.592E-04 0.311E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.344E+02 0.984E+02 -.817E-13 0.227E-12 -.151E-11 0.137E+03 0.345E+02 -.984E+02 -.533E-03 0.100E-02 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.038284 0.107837 0.015696
3.63426 1.19171 7.19257 -0.078939 -0.055186 -0.098729
2.92437 0.84874 14.24243 0.001145 0.017359 -0.012057
0.97123 3.85722 3.50329 -0.011010 -0.026973 -0.042134
0.90298 3.70573 10.83359 -0.111301 0.521265 -0.651464
3.41744 3.59745 5.35298 -0.004619 0.012925 -0.097598
3.35324 3.36159 12.55977 0.053767 0.013026 -0.017939
1.24822 6.13428 8.94548 -0.103517 -0.186468 0.225754
3.69168 6.06675 7.18110 -0.042529 0.004410 0.024812
3.27957 5.74806 14.50367 0.049287 -0.069213 -0.043720
1.09875 8.71490 3.43082 -0.001662 -0.012921 -0.056821
0.85291 8.51974 10.85694 0.480195 -0.374026 -0.030466
3.49687 8.47842 5.34982 -0.014902 -0.037205 -0.101916
3.37797 8.15214 12.63671 -0.030895 0.018865 -0.030233
6.08082 1.67149 9.05690 0.022619 -0.044486 -0.241648
8.46497 0.94761 7.21716 0.066779 -0.031993 -0.136415
7.93260 1.19794 14.45530 -0.023108 0.003872 -0.009310
5.80672 3.57953 3.47663 0.042887 -0.014509 -0.030024
5.83939 4.12208 10.79654 -0.259498 0.865946 -0.190958
8.24510 3.37049 5.37307 0.017764 0.064292 -0.101012
8.17007 3.45273 12.55765 0.020504 -0.011222 -0.021686
6.15272 6.59847 9.01979 -0.058435 -0.092709 0.092288
8.52731 5.87548 7.14392 0.070147 0.016349 0.007673
8.00748 6.38294 15.21321 0.062092 -0.019872 -0.058355
5.87792 8.45681 3.45466 0.041387 -0.007469 -0.019646
5.74215 8.99612 10.84903 0.400180 -0.657338 0.597898
8.34349 8.26946 5.30158 -0.000389 0.008960 -0.124468
8.20489 8.35495 12.75670 -0.006124 -0.016540 -0.023553
9.41996 3.77238 15.24922 0.038899 -0.017915 -0.014752
5.28034 2.07267 15.17563 0.011469 -0.052486 -0.057705
5.60579 4.95319 16.23518 -0.007086 0.016299 -0.128702
0.68906 0.15158 2.41805 -0.010839 -0.018520 0.026135
0.78567 0.28331 10.26951 -0.079965 -0.053376 0.065927
2.92915 2.34931 6.28508 0.005799 0.001658 0.044923
2.90946 1.80697 12.91447 -0.041173 0.032395 -0.007225
1.49618 2.62137 2.51760 0.004189 0.040051 0.016972
1.51343 2.69829 9.71899 -0.029217 -0.179332 -0.072911
4.06631 4.77389 6.27283 0.022680 -0.068181 -0.002331
3.49214 4.24836 13.92858 0.054341 -0.008229 0.070151
4.52441 3.01355 4.30959 0.028916 -0.022587 0.020695
4.36128 3.65678 11.25752 -0.484489 -0.671881 1.172051
2.16173 4.24702 4.55125 -0.035888 0.019892 0.027733
1.92867 3.96738 12.02533 0.014901 0.018188 0.017651
2.59657 0.68791 8.34404 0.014119 -0.005742 0.000340
1.44708 0.68940 14.90761 -0.001074 -0.000573 0.025479
0.12807 1.41329 7.87155 -0.025842 0.021818 -0.003162
8.72151 2.26324 15.43746 0.001237 -0.019065 0.016671
0.48642 5.07362 2.56712 -0.004827 -0.018695 0.030728
0.68239 5.13945 10.10047 -0.285271 0.158564 -0.466217
2.99592 7.23511 6.28094 -0.012930 0.046694 -0.000763
3.77606 6.71185 13.27015 -0.036171 -0.026071 0.028172
1.60715 7.43449 2.49554 0.003014 0.005039 0.028267
1.39514 7.58721 9.65202 -0.063382 0.126982 -0.049064
4.10124 9.67208 6.28252 0.020725 -0.019969 0.034219
3.65189 9.20294 13.84362 -0.003656 -0.019884 0.005639
4.63566 7.89038 4.34491 0.010391 0.003803 0.039878
4.27747 8.48321 11.32740 0.207839 -0.045427 -0.066101
2.26703 9.11407 4.49902 -0.012759 0.025350 0.041632
1.82451 8.34789 12.16383 0.013941 0.041567 0.026259
2.69151 5.62938 8.39388 0.066579 0.017603 -0.065418
0.27148 6.26216 7.65740 -0.016685 0.058466 -0.078951
9.02028 5.23865 15.92252 -0.052302 0.011278 0.028270
5.42859 9.62889 2.44543 0.011782 -0.013819 0.018875
5.59987 0.78541 10.34024 0.072639 -0.061970 0.260824
7.95691 1.90265 6.00586 -0.025791 0.018404 0.051280
7.65269 1.97049 13.03537 0.005249 0.038535 0.004742
6.33020 2.31104 2.53359 -0.014522 0.026028 0.014149
6.41125 3.16724 9.60722 0.086645 -0.050279 0.210950
8.55761 4.33848 6.64003 -0.013640 -0.086961 -0.025796
9.00936 4.18103 13.72318 0.021429 0.001782 -0.025111
9.49345 3.21236 4.35201 0.045836 -0.033404 0.010979
9.21417 3.18482 11.40914 1.073295 -0.316182 -1.721324
6.97112 3.95283 4.55476 -0.038613 0.012618 0.022858
6.87506 4.25133 12.05123 -0.003132 -0.009308 -0.013491
7.38561 0.95345 8.42688 -0.094857 0.026869 0.093200
6.50443 0.94102 15.23409 -0.017179 0.012629 -0.019446
4.94423 1.81539 7.91366 0.082807 0.016473 0.100265
3.81751 1.44973 15.48982 -0.002062 0.049270 -0.016746
5.39188 4.76836 2.47371 -0.006408 -0.005754 -0.001775
5.71996 5.64559 10.25988 -0.200051 0.061204 -0.333743
8.04192 6.78240 5.88734 -0.034128 0.038205 0.011356
8.23688 7.01348 13.70249 0.021004 -0.007186 -0.023426
6.37031 7.17392 2.51569 0.011870 0.021259 0.020037
6.31022 8.09821 9.62411 -0.007401 0.137037 -0.028764
8.65981 9.20799 6.59356 0.012182 -0.016731 0.032707
8.64290 9.54912 13.90859 0.057060 -0.016564 -0.019681
9.59077 8.13619 4.28109 0.057874 -0.027456 0.028166
9.11864 8.07752 11.38299 -0.633121 0.541320 1.545055
7.07350 8.86620 4.48648 -0.048191 0.039500 0.008373
6.75240 8.83393 12.16484 0.001684 -0.005629 -0.011876
7.55532 6.06459 8.42570 -0.028398 -0.005231 0.006900
6.60155 5.56496 15.09935 0.056678 0.022001 -0.195521
5.06044 6.64361 7.82687 0.016137 0.024477 -0.034616
4.18322 5.70598 15.90012 0.036179 0.011030 0.049711
5.54112 3.32481 16.15966 0.061624 -0.080232 -0.094594
5.25167 2.54822 13.59268 -0.011952 -0.077998 -0.032230
8.06341 7.55387 16.35555 -0.051871 -0.089308 -0.004342
1.20109 3.55849 15.75430 0.019036 -0.018524 0.003056
1.79887 6.32590 14.86155 0.046611 -0.047313 0.011157
6.18485 5.25145 17.74029 -0.057061 0.164813 0.024641
3.90413 6.39702 18.61538 -0.380024 0.251127 -0.606612
0.99677 1.09538 2.51430 0.003701 -0.015229 -0.014940
1.93781 2.90544 1.70088 0.007923 -0.015236 -0.007728
0.92650 5.96792 2.56807 0.010630 0.011004 -0.013294
2.03831 7.68318 1.66149 0.000902 -0.016851 0.000761
5.76374 0.82128 2.53251 0.003482 -0.014658 -0.029394
6.70644 2.57656 1.67841 0.000051 -0.011645 0.000379
5.76637 5.69054 2.53888 0.013585 0.017849 -0.013203
6.75992 7.42664 1.66255 0.003854 -0.020123 0.001900
6.00209 2.18763 13.06692 -0.034146 0.006339 -0.023368
0.75946 0.12678 14.49958 0.002940 -0.009528 -0.009166
7.49827 8.33955 16.27795 -0.023739 -0.022997 -0.042463
1.46076 2.61588 15.80674 0.028936 -0.006812 0.007208
1.29966 5.93980 15.60310 0.064886 0.014321 0.112332
7.15268 5.26459 17.83488 -0.006877 0.073355 0.032106
4.81551 6.08690 18.75603 0.081280 -0.015946 0.148279
3.85838 6.41379 17.62074 -0.222223 0.086739 0.951950
-----------------------------------------------------------------------------------
total drift: 0.033560 0.066868 0.008659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9384636358 eV
energy without entropy= -846.9500595033 energy(sigma->0) = -846.94232892
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.604 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.965 0.489 2.075
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.556 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.469 2.032
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.625 0.960 0.477 2.062
30 0.629 0.979 0.495 2.103
31 0.625 0.973 0.494 2.093
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.986 0.006 4.227
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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.232 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.948 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.951 0.005 4.190
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.240 2.987 0.007 4.233
93 1.231 3.007 0.005 4.242
94 1.236 2.972 0.006 4.214
95 1.234 2.995 0.005 4.234
96 1.244 2.985 0.010 4.239
97 1.243 2.957 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.242 2.963 0.010 4.216
100 1.240 2.968 0.010 4.219
101 1.250 2.930 0.015 4.195
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 0.152 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 0.146 0.006 0.000 0.153
111 0.147 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 0.151 0.006 0.000 0.157
116 0.156 0.006 0.000 0.162
117 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 108.13 239.35 16.13 363.61
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1088.740
User time (sec): 903.830
System time (sec): 184.909
Elapsed time (sec): 1089.225
Maximum memory used (kb): 946324.
Average memory used (kb): N/A
Minor page faults: 307468
Major page faults: 0
Voluntary context switches: 22914