./iterations/neb0_image03_iter26_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 04:09:07
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 0.302 0.088 0.609- 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 1.60 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 0.347 0.537- 39 1.63 43 1.64 35 1.66 41 1.68
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 0.335 0.590 0.619- 39 1.62 99 1.63 51 1.65 94 1.69
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 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.539- 51 1.62 55 1.63 57 1.63 59 1.63
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 0.121 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 0.353 0.536- 72 1.57 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 0.818 0.656 0.651- 92 1.62 97 1.64 82 1.65 62 1.69
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 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.215 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.577 0.508 0.698- 92 1.62 95 1.62 100 1.66 94 1.69
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 0.301 0.187 0.552- 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 1.63
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.68
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.230 0.658- 17 1.65 29 1.68
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 0.380 0.688 0.565- 14 1.62 10 1.65
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 0.376 0.944 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62 14 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 1.63
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 0.923 0.538 0.679- 29 1.67 24 1.69
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 0.201 0.556- 21 1.64 17 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 0.922 0.428 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 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.662- 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 0.838 0.718 0.585- 28 1.65 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 0.978 0.594- 17 1.66 28 1.71
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.671 0.579 0.649- 31 1.62 24 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.427 0.586 0.680- 10 1.69 31 1.69
95 0.563 0.343 0.692- 30 1.61 31 1.62
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.829 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.178 0.644 0.630- 114 0.97 10 1.63
100 0.649 0.516 0.762- 115 0.98 31 1.66
101 0.396 0.668 0.791- 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 0.615 0.227 0.559- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.662- 99 0.97
115 0.748 0.529 0.766- 100 0.98
116 0.481 0.619 0.795- 101 0.97
117 0.389 0.671 0.749- 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
0.302414060 0.087644760 0.608551270
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344465020 0.346622270 0.536583480
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.334525680 0.589639170 0.619342660
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345199340 0.838145890 0.539287730
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813787350 0.121393100 0.616722400
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837649000 0.352774980 0.535767400
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.817997460 0.656413290 0.650509450
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840720000 0.856083000 0.544471140
0.965759650 0.386670990 0.650791460
0.542446770 0.215371370 0.649322330
0.576595870 0.508374070 0.697945850
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301238270 0.186528150 0.551976660
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358044190 0.436108730 0.595036760
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197443800 0.406864160 0.513599940
0.266469850 0.070596270 0.356161400
0.150883320 0.070925310 0.637431540
0.013143400 0.145037230 0.335993460
0.896346860 0.230420130 0.658403600
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.379852520 0.687874130 0.565117560
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375737560 0.944147160 0.591308500
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186246820 0.863639300 0.519637690
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923182660 0.538041150 0.679486210
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784708960 0.200500390 0.555996440
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.921962960 0.428336290 0.585885160
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705087980 0.435687860 0.514446900
0.757940430 0.097847130 0.359697430
0.667438120 0.097627120 0.650760260
0.507396410 0.186302410 0.337791170
0.393542750 0.148998420 0.662075740
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837885780 0.718283100 0.585368690
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886889440 0.978256640 0.593520310
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692367150 0.906542900 0.519191420
0.775356140 0.622372230 0.359647080
0.671342350 0.578580590 0.649433170
0.519321740 0.681792840 0.334086530
0.427109660 0.586227890 0.680253000
0.563216480 0.343323500 0.691657070
0.541234550 0.266643940 0.582296620
0.828692890 0.778179360 0.698491680
0.121348420 0.365951290 0.673320930
0.177726920 0.643796860 0.629802920
0.648584940 0.515604550 0.762026720
0.395523810 0.668332710 0.791319700
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
0.615215210 0.226734270 0.559151920
0.081169150 0.013642440 0.619176750
0.768020530 0.856808020 0.694756910
0.149218540 0.269615960 0.675148580
0.122107230 0.612488880 0.661649110
0.747611570 0.529165000 0.766023790
0.481245030 0.619098270 0.794964360
0.389317990 0.670645190 0.748855780
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
0.30241406 0.08764476 0.60855127
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34446502 0.34662227 0.53658348
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33452568 0.58963917 0.61934266
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34519934 0.83814589 0.53928773
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81378735 0.12139310 0.61672240
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83764900 0.35277498 0.53576740
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81799746 0.65641329 0.65050945
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84072000 0.85608300 0.54447114
0.96575965 0.38667099 0.65079146
0.54244677 0.21537137 0.64932233
0.57659587 0.50837407 0.69794585
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30123827 0.18652815 0.55197666
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35804419 0.43610873 0.59503676
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19744380 0.40686416 0.51359994
0.26646985 0.07059627 0.35616140
0.15088332 0.07092531 0.63743154
0.01314340 0.14503723 0.33599346
0.89634686 0.23042013 0.65840360
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37985252 0.68787413 0.56511756
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37573756 0.94414716 0.59130850
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18624682 0.86363930 0.51963769
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92318266 0.53804115 0.67948621
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78470896 0.20050039 0.55599644
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92196296 0.42833629 0.58588516
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70508798 0.43568786 0.51444690
0.75794043 0.09784713 0.35969743
0.66743812 0.09762712 0.65076026
0.50739641 0.18630241 0.33779117
0.39354275 0.14899842 0.66207574
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83788578 0.71828310 0.58536869
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88688944 0.97825664 0.59352031
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69236715 0.90654290 0.51919142
0.77535614 0.62237223 0.35964708
0.67134235 0.57858059 0.64943317
0.51932174 0.68179284 0.33408653
0.42710966 0.58622789 0.68025300
0.56321648 0.34332350 0.69165707
0.54123455 0.26664394 0.58229662
0.82869289 0.77817936 0.69849168
0.12134842 0.36595129 0.67332093
0.17772692 0.64379686 0.62980292
0.64858494 0.51560455 0.76202672
0.39552381 0.66833271 0.79131970
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
0.61521521 0.22673427 0.55915192
0.08116915 0.01364244 0.61917675
0.76802053 0.85680802 0.69475691
0.14921854 0.26961596 0.67514858
0.12210723 0.61248888 0.66164911
0.74761157 0.52916500 0.76602379
0.48124503 0.61909827 0.79496436
0.38931799 0.67064519 0.74885578
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94681937 0.85403859 14.25694442
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35657738 3.37759832 12.57090606
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.25972527 5.74563276 14.50976165
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36373283 8.16716176 12.63426037
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92980435 1.18289321 14.44837504
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16231990 3.43755229 12.55178720
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97082901 6.39630115 15.23992723
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19224471 8.34194670 12.75569564
9.41067107 3.76784586 15.24653407
5.28577491 2.09864755 15.21211576
5.61853467 4.95375962 16.35125203
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93536210 1.81758998 12.93153256
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48889716 4.24958302 13.94033080
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92395557 3.96461457 12.03245504
2.59656749 0.68791265 8.34403531
1.47025535 0.69111892 14.93354214
0.12807350 1.41328918 7.87154726
8.73429063 2.24528748 15.42486885
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.70140451 6.70286564 13.23939336
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66130702 9.20007205 13.85298632
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81484861 8.41557770 12.17390552
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99578726 5.24284514 15.91878549
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64645521 1.95373996 13.02570668
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98390211 4.17384588 13.72593005
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87060291 4.24548193 12.05229735
7.38561409 0.95345375 8.42687629
6.50373062 0.95130990 15.24580313
4.94423299 1.81539030 7.91366344
3.83480649 1.45188828 15.51089857
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.16462716 6.99918038 13.71383035
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64213451 9.53244574 13.90480390
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74664707 8.83364411 12.16345045
7.55531834 6.06459417 8.42569670
6.54177469 5.63787441 15.21471249
5.06043722 6.64360761 7.82687232
4.16189320 5.71239215 15.93674960
5.48816161 3.34545405 16.20392051
5.27396265 2.59826388 13.64185888
8.07504870 7.58282870 16.36403956
1.18245784 3.56594647 15.77434729
1.73182798 6.27336262 14.75482127
6.32001920 5.02421573 17.85251815
3.85411057 6.51244779 18.53878471
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
5.99485388 2.20937128 13.09963225
0.79093817 0.13293630 14.50587476
7.48383781 8.34901153 16.27654257
1.45403320 2.62722419 15.81716488
1.18985192 5.96828764 15.50090362
7.28496637 5.15635309 17.94616022
4.68940557 6.03269165 18.62417064
3.79363908 6.53498134 17.54395358
--------------------------------------------------------------------------------------------------------
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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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 1355
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) : 0.4232767E+04 (-0.2386416E+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 = 45882.03852947
-Hartree energ DENC = -75989.01116564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89274075
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01376612
eigenvalues EBANDS = -1933.22678047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.76700663 eV
energy without entropy = 4232.75324051 energy(sigma->0) = 4232.76241792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4660845E+04 (-0.4562644E+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 = 45882.03852947
-Hartree energ DENC = -75989.01116564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89274075
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01595164
eigenvalues EBANDS = -6594.07412048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.07814786 eV
energy without entropy = -428.09409950 energy(sigma->0) = -428.08346507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146385E+03 (-0.5123925E+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 = 45882.03852947
-Hartree energ DENC = -75989.01116564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89274075
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01190544
eigenvalues EBANDS = -7108.70856643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.71664000 eV
energy without entropy = -942.72854544 energy(sigma->0) = -942.72060848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234790E+02 (-0.1230110E+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 = 45882.03852947
-Hartree energ DENC = -75989.01116564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89274075
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01185112
eigenvalues EBANDS = -7121.05640928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.06453718 eV
energy without entropy = -955.07638829 energy(sigma->0) = -955.06848755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4077665E+00 (-0.4072238E+00)
number of electron 559.9999878 magnetization
augmentation part 51.8891061 magnetization
Broyden mixing:
rms(total) = 0.81223E+01 rms(broyden)= 0.81167E+01
rms(prec ) = 0.84342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -75989.01116564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89274075
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01184061
eigenvalues EBANDS = -7121.46416531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.47230371 eV
energy without entropy = -955.48414432 energy(sigma->0) = -955.47625058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081349E+03 (-0.4710652E+02)
number of electron 559.9999900 magnetization
augmentation part 42.2407400 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77292.66738623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84147837
PAW double counting = 45888.92254844 -45492.27799439
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5769.92331461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.33737211 eV
energy without entropy = -847.34896795 energy(sigma->0) = -847.34123739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4707880E+00 (-0.1432863E+01)
number of electron 559.9999900 magnetization
augmentation part 41.5640116 magnetization
Broyden mixing:
rms(total) = 0.14604E+01 rms(broyden)= 0.14602E+01
rms(prec ) = 0.14884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.2775 1.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77498.97092180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93579656
PAW double counting = 65510.11559937 -65113.13010337
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5574.58425120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86658411 eV
energy without entropy = -846.87817998 energy(sigma->0) = -846.87044940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3295038E+00 (-0.9570600E-01)
number of electron 559.9999900 magnetization
augmentation part 41.7747717 magnetization
Broyden mixing:
rms(total) = 0.59453E+00 rms(broyden)= 0.59451E+00
rms(prec ) = 0.61168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
1.0867 1.0867 2.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77594.95480170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.90222909
PAW double counting = 75516.88280308 -75119.95285659
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5482.18175053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53708032 eV
energy without entropy = -846.54867618 energy(sigma->0) = -846.54094561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4131967E-01 (-0.4106524E-01)
number of electron 559.9999900 magnetization
augmentation part 41.7008503 magnetization
Broyden mixing:
rms(total) = 0.85793E-01 rms(broyden)= 0.85748E-01
rms(prec ) = 0.96002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
2.5189 1.0367 1.0367 1.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77718.07644765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80442702
PAW double counting = 83363.25921767 -82966.90176350
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5364.34849052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49576065 eV
energy without entropy = -846.50735651 energy(sigma->0) = -846.49962594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6947368E-02 (-0.7285008E-02)
number of electron 559.9999900 magnetization
augmentation part 41.6581912 magnetization
Broyden mixing:
rms(total) = 0.59975E-01 rms(broyden)= 0.59946E-01
rms(prec ) = 0.67904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
2.5507 1.6575 1.0273 1.0273 0.6401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77740.29279172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33363713
PAW double counting = 82912.72589406 -82516.33297627
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5342.70376755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50270802 eV
energy without entropy = -846.51430388 energy(sigma->0) = -846.50657330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6406044E-05 (-0.6677631E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6710792 magnetization
Broyden mixing:
rms(total) = 0.34227E-01 rms(broyden)= 0.34224E-01
rms(prec ) = 0.42747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.5123 2.2115 1.0284 1.0284 1.0069 1.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77750.71924910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44088707
PAW double counting = 82703.79581237 -82307.32376362
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5332.46369747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50271442 eV
energy without entropy = -846.51431029 energy(sigma->0) = -846.50657971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1181136E-02 (-0.6673986E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6716881 magnetization
Broyden mixing:
rms(total) = 0.11747E-01 rms(broyden)= 0.11735E-01
rms(prec ) = 0.20774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.9392 2.5212 1.1425 1.1425 0.8926 0.9245 0.9245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77767.03619043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58078672
PAW double counting = 82391.19376770 -81994.65744203
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5316.35211384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50389556 eV
energy without entropy = -846.51549142 energy(sigma->0) = -846.50776085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3276868E-02 (-0.4306171E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6765490 magnetization
Broyden mixing:
rms(total) = 0.13259E-01 rms(broyden)= 0.13253E-01
rms(prec ) = 0.17373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
3.1103 2.5450 1.1551 1.1551 1.1443 1.1443 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77779.64035573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65390628
PAW double counting = 82282.43645973 -81885.85041317
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5303.87406586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50717243 eV
energy without entropy = -846.51876829 energy(sigma->0) = -846.51103772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4067248E-02 (-0.2993890E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6765824 magnetization
Broyden mixing:
rms(total) = 0.92592E-02 rms(broyden)= 0.92505E-02
rms(prec ) = 0.12072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
3.4429 2.4717 2.0978 1.1545 1.1545 0.8889 1.0358 1.0210 1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77786.97462816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67824444
PAW double counting = 82331.81486383 -81935.22665325
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5296.57036287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51123968 eV
energy without entropy = -846.52283554 energy(sigma->0) = -846.51510496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4539083E-02 (-0.1178236E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6739896 magnetization
Broyden mixing:
rms(total) = 0.36344E-02 rms(broyden)= 0.36282E-02
rms(prec ) = 0.54743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6980
4.6916 2.7541 2.4889 1.0887 1.0887 1.0772 1.0772 0.9114 0.9114 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77795.11384305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71561293
PAW double counting = 82422.81599838 -82026.23687620
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.46396714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51577876 eV
energy without entropy = -846.52737462 energy(sigma->0) = -846.51964405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2226810E-02 (-0.3964811E-04)
number of electron 559.9999900 magnetization
augmentation part 41.6731399 magnetization
Broyden mixing:
rms(total) = 0.36803E-02 rms(broyden)= 0.36791E-02
rms(prec ) = 0.43681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7180
5.3016 2.8321 2.4724 1.0370 1.0370 1.1686 1.1686 1.0409 1.0409 0.8821
0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77799.26914245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71856084
PAW double counting = 82442.67025606 -82046.09424404
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.31073231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51800557 eV
energy without entropy = -846.52960143 energy(sigma->0) = -846.52187086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1067712E-02 (-0.2332045E-04)
number of electron 559.9999900 magnetization
augmentation part 41.6733865 magnetization
Broyden mixing:
rms(total) = 0.25425E-02 rms(broyden)= 0.25405E-02
rms(prec ) = 0.30019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
5.6278 2.8301 2.4527 1.2717 1.2717 1.3405 0.9964 0.9964 1.0567 1.0567
0.8571 0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77800.52383845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71329130
PAW double counting = 82428.46018422 -82031.88481885
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5283.05118783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51907328 eV
energy without entropy = -846.53066915 energy(sigma->0) = -846.52293857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6792929E-03 (-0.3022531E-05)
number of electron 559.9999900 magnetization
augmentation part 41.6735744 magnetization
Broyden mixing:
rms(total) = 0.13542E-02 rms(broyden)= 0.13540E-02
rms(prec ) = 0.17244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8578
6.7769 3.1675 2.5311 2.4782 0.9703 0.9703 1.1914 1.1914 1.0497 1.0497
0.8782 0.9486 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77801.19729535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71081839
PAW double counting = 82417.81818680 -82021.24342587
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5282.37533287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51975257 eV
energy without entropy = -846.53134844 energy(sigma->0) = -846.52361786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5505884E-03 (-0.4025951E-05)
number of electron 559.9999900 magnetization
augmentation part 41.6738941 magnetization
Broyden mixing:
rms(total) = 0.68031E-03 rms(broyden)= 0.67949E-03
rms(prec ) = 0.83401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8481
7.0799 3.3893 2.5820 2.4954 0.9878 0.9878 1.2143 1.2143 1.0185 1.0185
0.8642 0.8642 1.0786 1.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77801.92558297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70856810
PAW double counting = 82411.56505093 -82014.99099202
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.64464353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52030316 eV
energy without entropy = -846.53189903 energy(sigma->0) = -846.52416845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.9568400E-04 (-0.2833104E-05)
number of electron 559.9999900 magnetization
augmentation part 41.6736443 magnetization
Broyden mixing:
rms(total) = 0.63619E-03 rms(broyden)= 0.63519E-03
rms(prec ) = 0.71701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8101
7.2989 3.5013 2.8060 2.4752 1.2684 1.2684 0.9836 0.9836 1.1967 1.0191
1.0191 0.9177 0.9177 0.8261 0.6692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77802.06194311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71068513
PAW double counting = 82412.72346740 -82016.14939621
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.51050838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52039885 eV
energy without entropy = -846.53199471 energy(sigma->0) = -846.52426413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4282533E-04 (-0.3279358E-06)
number of electron 559.9999900 magnetization
augmentation part 41.6737547 magnetization
Broyden mixing:
rms(total) = 0.55279E-03 rms(broyden)= 0.55275E-03
rms(prec ) = 0.60240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8306
7.4667 3.7735 2.8300 2.4541 1.7323 1.2156 1.2156 0.9611 0.9611 1.0596
1.0596 0.8610 0.8720 0.8720 0.9777 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77802.11864244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71090782
PAW double counting = 82412.26836897 -82015.69319556
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.45517679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52044167 eV
energy without entropy = -846.53203754 energy(sigma->0) = -846.52430696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2399900E-04 (-0.2289171E-06)
number of electron 559.9999900 magnetization
augmentation part 41.6738056 magnetization
Broyden mixing:
rms(total) = 0.25103E-03 rms(broyden)= 0.25092E-03
rms(prec ) = 0.28430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8941
7.7792 4.6104 2.9214 2.4946 2.2025 0.9820 0.9820 1.2287 1.2287 1.0386
1.0386 1.0353 1.0353 0.8480 0.8480 0.9630 0.9630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77802.16936734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71129898
PAW double counting = 82414.36711757 -82017.79130038
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.40551082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52046567 eV
energy without entropy = -846.53206154 energy(sigma->0) = -846.52433096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8417715E-05 (-0.1701894E-06)
number of electron 559.9999900 magnetization
augmentation part 41.6738056 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45882.03852947
-Hartree energ DENC = -77802.22436255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71210570
PAW double counting = 82414.87228690 -82018.29632027
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.35148021
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52047409 eV
energy without entropy = -846.53206995 energy(sigma->0) = -846.52433938
--------------------------------------------------------------------------------------------------------
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 -90.3152 2 -90.3045 3 -90.2495 4 -89.9512 5 -90.0849
6 -90.2224 7 -90.4157 8 -90.2003 9 -90.2495 10 -90.3380
11 -89.9235 12 -90.4538 13 -90.2099 14 -90.3505 15 -90.4632
16 -90.2864 17 -91.2207 18 -89.9643 19 -90.4060 20 -90.1942
21 -90.4958 22 -90.2541 23 -90.1808 24 -90.7067 25 -89.9433
26 -90.5903 27 -90.1881 28 -91.2485 29 -90.8399 30 -90.6231
31 -90.7886 32 -75.4366 33 -76.3207 34 -76.1547 35 -76.0236
36 -76.4502 37 -76.1326 38 -76.1480 39 -75.9282 40 -76.0598
41 -76.2503 42 -76.0693 43 -75.7331 44 -76.2015 45 -76.3291
46 -76.2029 47 -76.7683 48 -75.4650 49 -76.0001 50 -76.1078
51 -76.1518 52 -76.4176 53 -76.2354 54 -76.1627 55 -76.2223
56 -76.0477 57 -76.3366 58 -76.0489 59 -76.3720 60 -76.1324
61 -76.0851 62 -76.5759 63 -75.4649 64 -76.5143 65 -76.1368
66 -76.9498 67 -76.5013 68 -76.4427 69 -76.1226 70 -76.6379
71 -76.0713 72 -76.3979 73 -76.0554 74 -76.5771 75 -76.2804
76 -76.7795 77 -76.2957 78 -76.3592 79 -75.4896 80 -76.1244
81 -76.0934 82 -76.5769 83 -76.4834 84 -76.2577 85 -76.1646
86 -76.9773 87 -76.0471 88 -76.5698 89 -76.0376 90 -76.5241
91 -76.1905 92 -76.4561 93 -76.1983 94 -76.3048 95 -76.6158
96 -76.5116 97 -76.3706 98 -76.3978 99 -76.0478 100 -76.4650
101 -74.7082 102 -38.9242 103 -40.6583 104 -38.9599 105 -40.6115
106 -38.9370 107 -40.7046 108 -38.9647 109 -40.6836 110 -40.4739
111 -40.3342 112 -40.6219 113 -40.2800 114 -40.1424 115 -40.6473
116 -38.8850 117 -38.4544
E-fermi : -1.2428 XC(G=0): -6.1450 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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262 -3.0600 2.00000
263 -3.0362 2.00000
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266 -2.9698 2.00000
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272 -2.7458 2.00000
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277 -2.5007 2.00000
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279 -2.4231 2.00000
280 -1.4113 2.00017
281 2.4813 -0.00000
282 3.1328 -0.00000
283 3.5845 -0.00000
284 3.8321 -0.00000
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286 4.4703 0.00000
287 4.5027 0.00000
288 4.5322 0.00000
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290 4.7904 0.00000
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295 5.2315 0.00000
296 5.2881 0.00000
297 5.3187 0.00000
298 5.3771 0.00000
299 5.4319 0.00000
300 5.4804 0.00000
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302 5.6155 0.00000
303 5.6981 0.00000
304 5.7223 0.00000
305 5.8297 0.00000
306 5.8707 0.00000
307 5.9201 0.00000
308 6.0055 0.00000
309 6.0436 0.00000
310 6.0993 0.00000
311 6.1935 0.00000
312 6.2219 0.00000
313 6.2285 0.00000
314 6.2361 0.00000
315 6.3144 0.00000
316 6.3537 0.00000
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320 6.4466 0.00000
321 6.5300 0.00000
322 6.5491 0.00000
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324 6.6001 0.00000
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336 6.9256 0.00000
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339 7.0568 0.00000
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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.414 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.016 0.076 -0.081 -0.008 -0.033
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0.016 -0.011 0.059 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 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 57469.47736 57443.44816-69031.07560 -53.40383 403.60609 -164.11897
Hartree 67413.51786 67131.49630-56742.68134 9.68481 444.54365 -104.55660
E(xc) -2610.77485 -2609.35132 -2610.81968 0.61404 -0.11377 -0.46573
Local ************************117869.30087 52.78334 -867.16103 232.87643
n-local -800.99157 -794.80502 -781.60356 -9.99919 -5.32885 1.27151
augment 335.35324 332.05197 329.81699 0.70438 1.78581 2.03103
Kinetic 10529.94304 10478.00756 10440.66788 9.17436 26.73668 28.76314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1263886 -23.1231607 -42.7972507 9.5579091 4.0685720 -4.1991921
in kB -13.7756214 -16.6542631 -30.8243619 6.8840041 2.9303549 -3.0244330
external PRESSURE = -20.4180821 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
-----------------------------------------------------------------------------------------------
0.463E+01 0.110E+02 0.733E+02 -.417E+01 -.101E+02 -.732E+02 -.443E+00 -.736E+00 -.482E-01 -.183E-04 -.883E-04 -.267E-03
0.233E+01 0.778E+01 0.231E+03 -.249E+01 -.758E+01 -.231E+03 0.803E-01 -.261E+00 -.309E+00 -.298E-04 -.673E-04 0.155E-03
0.447E+02 0.561E+02 -.456E+03 -.445E+02 -.572E+02 0.456E+03 -.200E+00 0.119E+01 0.126E+00 0.779E-04 -.237E-03 0.366E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 0.507E-04 0.258E-04 0.168E-03
0.173E+02 -.650E+00 -.767E+02 -.145E+02 0.192E+01 0.773E+02 -.288E+01 -.761E+00 -.120E+01 -.793E-04 -.364E-04 -.432E-03
0.816E+01 0.271E+00 0.375E+03 -.798E+01 -.938E-01 -.375E+03 -.184E+00 -.169E+00 0.296E+00 -.577E-04 -.374E-04 0.359E-03
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0.168E+02 -.725E+02 -.469E+03 -.199E+02 0.706E+02 0.466E+03 0.324E+01 0.190E+01 0.299E+01 0.835E-04 0.336E-03 0.826E-03
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0.899E+02 -.467E+02 0.891E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.205E-03 -.343E-03 0.118E-03
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0.684E+02 -.480E+02 0.908E+03 -.898E+02 0.414E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 -.240E-05 -.323E-03 -.104E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.862E-05 -.740E-04 -.194E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.183E-04 -.412E-04 -.609E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.270E-04 -.304E-04 0.963E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.144E-04 0.764E-04 -.125E-03
-.327E+02 0.385E+02 -.267E+02 0.383E+02 -.416E+02 0.221E+02 -.567E+01 0.301E+01 0.451E+01 -.436E-05 -.391E-04 0.195E-04
0.452E+02 0.547E+02 -.959E+02 -.510E+02 -.593E+02 0.926E+02 0.576E+01 0.464E+01 0.336E+01 -.180E-04 -.962E-04 0.494E-04
0.471E+02 -.760E+02 -.146E+03 -.521E+02 0.826E+02 0.145E+03 0.496E+01 -.664E+01 0.488E+00 -.838E-04 -.498E-04 0.129E-03
-.250E+02 0.751E+02 -.162E+03 0.275E+02 -.829E+02 0.163E+03 -.245E+01 0.780E+01 -.479E+00 0.331E-04 -.248E-04 0.251E-03
0.352E+02 -.433E+01 -.196E+03 -.399E+02 0.178E+01 0.202E+03 0.482E+01 0.247E+01 -.635E+01 -.737E-05 0.488E-04 0.311E-03
-.904E+02 -.988E+01 -.156E+03 0.979E+02 0.111E+02 0.157E+03 -.798E+01 -.103E+01 -.106E+01 -.540E-04 0.507E-04 0.134E-03
-.539E+02 0.238E+02 -.134E+03 0.616E+02 -.281E+02 0.135E+03 -.727E+01 0.415E+01 -.986E+00 -.163E-03 0.801E-04 0.135E-03
0.263E+02 -.316E+02 -.696E+02 -.274E+02 0.321E+02 0.629E+02 0.654E+00 -.259E+00 0.753E+01 -.644E-04 0.678E-04 0.300E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.426E+02 0.935E+02 0.156E-12 -.149E-12 -.207E-11 0.138E+03 0.427E+02 -.935E+02 -.785E-03 0.116E-02 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.015776 0.072574 0.056496
3.63426 1.19171 7.19257 -0.080583 -0.055216 -0.083457
2.94682 0.85404 14.25694 -0.016627 0.052020 0.084434
0.97123 3.85722 3.50329 -0.011906 -0.027927 -0.034100
0.90298 3.70573 10.83359 -0.051700 0.505461 -0.574221
3.41744 3.59745 5.35298 -0.004964 0.008391 -0.090198
3.35658 3.37760 12.57091 -0.023051 -0.118893 -0.202131
1.24822 6.13428 8.94548 -0.102035 -0.231180 0.209026
3.69168 6.06675 7.18110 -0.035405 0.005114 0.024614
3.25973 5.74563 14.50976 0.090389 -0.028456 0.127592
1.09875 8.71490 3.43082 -0.002405 -0.011696 -0.049430
0.85291 8.51974 10.85694 0.391871 -0.144437 -0.028440
3.49687 8.47842 5.34982 -0.012884 -0.032703 -0.095515
3.36373 8.16716 12.63426 0.039594 -0.002043 -0.019601
6.08082 1.67149 9.05690 0.015953 -0.053896 -0.226182
8.46497 0.94761 7.21716 0.074503 -0.026982 -0.121187
7.92980 1.18289 14.44838 -0.034367 0.055013 0.041791
5.80672 3.57953 3.47663 0.042911 -0.015651 -0.023541
5.83939 4.12208 10.79654 -0.310118 0.850302 -0.234021
8.24510 3.37049 5.37307 0.016499 0.058790 -0.094463
8.16232 3.43755 12.55179 0.031072 0.015987 0.070211
6.15272 6.59847 9.01979 -0.061981 -0.084104 0.100258
8.52731 5.87548 7.14392 0.060214 0.014279 0.008219
7.97083 6.39630 15.23993 0.411045 0.093684 0.020446
5.87792 8.45681 3.45466 0.041458 -0.006925 -0.014015
5.74215 8.99612 10.84903 0.305622 -0.637769 0.545048
8.34349 8.26946 5.30158 -0.001192 0.012652 -0.117486
8.19224 8.34195 12.75570 0.051862 -0.070929 0.057889
9.41067 3.76785 15.24653 -0.117763 0.087087 0.028506
5.28577 2.09865 15.21212 0.068886 -0.255995 -0.175303
5.61853 4.95376 16.35125 -0.609142 0.132431 -0.275493
0.68906 0.15158 2.41805 -0.010863 -0.017928 0.023526
0.78567 0.28331 10.26951 -0.120529 -0.004438 -0.052265
2.92915 2.34931 6.28508 0.005473 0.006336 0.038748
2.93536 1.81759 12.93153 -0.015090 -0.039430 0.021536
1.49618 2.62137 2.51760 0.004418 0.039421 0.013912
1.51343 2.69829 9.71899 -0.029269 -0.154630 -0.065890
4.06631 4.77389 6.27283 0.021290 -0.067438 -0.003569
3.48890 4.24958 13.94033 0.115300 0.064291 0.167983
4.52441 3.01355 4.30959 0.030131 -0.021780 0.017148
4.36128 3.65678 11.25752 -0.538681 -0.666017 1.299423
2.16173 4.24702 4.55125 -0.038227 0.020931 0.023987
1.92396 3.96461 12.03246 0.036087 -0.003733 -0.021732
2.59657 0.68791 8.34404 0.022807 -0.004842 -0.012069
1.47026 0.69112 14.93354 0.033399 -0.008065 -0.080365
0.12807 1.41329 7.87155 -0.034266 0.027607 -0.021303
8.73429 2.24529 15.42487 -0.049292 0.008883 -0.003323
0.48642 5.07362 2.56712 -0.004803 -0.017609 0.027348
0.68239 5.13945 10.10047 -0.276933 0.164414 -0.461202
2.99592 7.23511 6.28094 -0.014799 0.045892 -0.001307
3.70140 6.70287 13.23939 0.259005 -0.103092 0.261571
1.60715 7.43449 2.49554 0.003282 0.003446 0.025093
1.39514 7.58721 9.65202 -0.032378 0.136132 0.056879
4.10124 9.67208 6.28252 0.020347 -0.024677 0.028216
3.66131 9.20007 13.85299 0.020406 0.014027 0.002844
4.63566 7.89038 4.34491 0.010917 0.003115 0.037096
4.27747 8.48321 11.32740 0.104687 -0.061710 0.001738
2.26703 9.11407 4.49902 -0.015176 0.024581 0.037774
1.81485 8.41558 12.17391 0.044213 -0.102499 -0.036809
2.69151 5.62938 8.39388 0.059251 0.022729 -0.061902
0.27148 6.26216 7.65740 -0.008185 0.065273 -0.069541
8.99579 5.24285 15.91879 -0.023388 -0.124262 -0.061539
5.42859 9.62889 2.44543 0.011125 -0.013350 0.016883
5.59987 0.78541 10.34024 0.076349 -0.054321 0.245022
7.95691 1.90265 6.00586 -0.027388 0.022348 0.044900
7.64646 1.95374 13.02571 0.026094 0.008102 0.010784
6.33020 2.31104 2.53359 -0.014728 0.025740 0.012193
6.41125 3.16724 9.60722 0.086981 -0.046843 0.203480
8.55761 4.33848 6.64003 -0.012353 -0.084235 -0.026498
8.98390 4.17385 13.72593 0.022193 0.004430 -0.036079
9.49345 3.21236 4.35201 0.047973 -0.032015 0.007037
9.21417 3.18482 11.40914 1.081662 -0.327089 -1.741972
6.97112 3.95283 4.55476 -0.040293 0.013539 0.019882
6.87060 4.24548 12.05230 0.031458 -0.002796 -0.006381
7.38561 0.95345 8.42688 -0.093047 0.026757 0.087085
6.50373 0.95131 15.24580 0.039056 0.077022 -0.010457
4.94423 1.81539 7.91366 0.080543 0.017857 0.093254
3.83481 1.45189 15.51090 -0.183359 -0.092964 -0.079245
5.39188 4.76836 2.47371 -0.007302 -0.004808 -0.004005
5.71996 5.64559 10.25988 -0.187871 0.062219 -0.332076
8.04192 6.78240 5.88734 -0.033206 0.037590 0.010375
8.16463 6.99918 13.71383 0.126447 0.142918 -0.194717
6.37031 7.17392 2.51569 0.011599 0.020331 0.018195
6.31022 8.09821 9.62411 -0.003787 0.126693 -0.038364
8.65981 9.20799 6.59356 0.011396 -0.022532 0.026512
8.64213 9.53245 13.90480 -0.002685 0.026781 0.011165
9.59077 8.13619 4.28109 0.059721 -0.027828 0.024633
9.11864 8.07752 11.38299 -0.755719 0.395985 1.678786
7.07350 8.86620 4.48648 -0.049897 0.038930 0.005167
6.74665 8.83364 12.16345 0.030715 -0.011203 -0.003539
7.55532 6.06459 8.42570 -0.023198 -0.006589 0.003147
6.54177 5.63787 15.21471 0.247430 -0.030591 -0.449126
5.06044 6.64361 7.82687 0.012300 0.022334 -0.038169
4.16189 5.71239 15.93675 0.228300 -0.183740 0.056793
5.48816 3.34545 16.20392 0.111148 -0.367935 -0.106235
5.27396 2.59826 13.64186 -0.013090 -0.009225 -0.174532
8.07505 7.58283 16.36404 -0.042215 -0.052624 -0.007610
1.18246 3.56595 15.77435 0.097536 0.028442 0.009980
1.73183 6.27336 14.75482 0.320521 0.084596 0.206743
6.32002 5.02422 17.85252 -0.630483 0.604794 -0.171815
3.85411 6.51245 18.53878 -0.286609 0.251976 -0.837729
0.99677 1.09538 2.51430 0.003233 -0.015802 -0.014145
1.93781 2.90544 1.70088 0.007594 -0.015544 -0.005988
0.92650 5.96792 2.56807 0.010099 0.010840 -0.012272
2.03831 7.68318 1.66149 0.000612 -0.016199 0.002471
5.76374 0.82128 2.53251 0.003292 -0.014896 -0.028859
6.70644 2.57656 1.67841 -0.000070 -0.011800 0.000945
5.76637 5.69054 2.53888 0.013591 0.017999 -0.012608
6.75992 7.42664 1.66255 0.003645 -0.019962 0.002321
5.99485 2.20937 13.09963 0.016138 -0.038867 -0.030668
0.79094 0.13294 14.50587 -0.011641 0.004482 0.014469
7.48384 8.34901 16.27654 0.005676 0.016632 0.011817
1.45403 2.62722 15.81716 0.030953 -0.067282 0.007302
1.18985 5.96829 15.50090 0.091673 -0.079444 0.235353
7.28497 5.15635 17.94616 -0.390302 0.190626 -0.188786
4.68941 6.03269 18.62417 0.489094 -0.166701 0.603205
3.79364 6.53498 17.54395 -0.387568 0.153305 0.834225
-----------------------------------------------------------------------------------
total drift: 0.066042 0.068199 0.010206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5204740882 eV
energy without entropy= -846.5320699534 energy(sigma->0) = -846.52433938
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.473 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.946 0.474 2.036
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
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 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.951 0.474 2.046
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.437 1.936
29 0.624 0.956 0.474 2.054
30 0.629 0.984 0.502 2.115
31 0.618 0.950 0.476 2.044
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 4.220
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 3.007 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.969 0.010 4.218
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
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 1.234 2.985 0.005 4.225
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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.945 0.006 4.192
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 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.951 0.007 4.198
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
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 1.229 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.997 0.007 4.245
93 1.231 3.007 0.005 4.242
94 1.234 2.948 0.005 4.187
95 1.233 3.006 0.005 4.244
96 1.245 2.986 0.010 4.241
97 1.244 2.955 0.011 4.209
98 1.246 2.960 0.011 4.217
99 1.242 2.962 0.010 4.215
100 1.237 2.957 0.010 4.203
101 1.253 2.926 0.016 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 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.148 0.006 0.000 0.154
116 0.159 0.006 0.000 0.166
117 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 108.12 239.28 16.10 363.49
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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): 1068.913
User time (sec): 881.340
System time (sec): 187.573
Elapsed time (sec): 1069.707
Maximum memory used (kb): 942156.
Average memory used (kb): N/A
Minor page faults: 305874
Major page faults: 0
Voluntary context switches: 23403