./iterations/neb0_image03_iter43_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 10:00:21
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 0.087 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 1.60 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 0.345 0.346 0.537- 39 1.63 43 1.64 35 1.65 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 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
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 0.346 0.837 0.540- 51 1.62 55 1.62 57 1.63 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 0.122 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 0.821 0.657 0.650- 92 1.63 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 0.857 0.544- 90 1.64 82 1.65 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.576 0.507 0.696- 92 1.63 95 1.63 100 1.65 94 1.66
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 0.186 0.552- 3 1.64 7 1.65
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 0.360 0.435 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 0.198 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.231 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 0.385 0.689 0.567- 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 1.62
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 0.187 0.861 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 0.924 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 0.429 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 1.57 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 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 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 0.841 0.719 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 0.979 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 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.674 0.576 0.648- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.680- 31 1.66 10 1.67
95 0.563 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.266 0.581- 110 0.98 30 1.65
97 0.829 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.646 0.633- 114 0.97 10 1.63
100 0.641 0.525 0.760- 115 0.98 31 1.65
101 0.402 0.664 0.791- 116 0.97 117 0.99
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 0.226 0.559- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.125 0.612 0.663- 99 0.97
115 0.740 0.533 0.763- 100 0.98
116 0.489 0.618 0.798- 101 0.97
117 0.393 0.665 0.749- 101 0.99
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
0.301587490 0.087091790 0.608293460
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344651360 0.346213850 0.536607140
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337079810 0.588715250 0.619950200
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346387900 0.836661170 0.539663350
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813933950 0.122183420 0.616792210
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837858090 0.353173250 0.535874850
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820655500 0.656700250 0.650057640
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841298460 0.857074240 0.544362740
0.965906870 0.386488220 0.650827270
0.541451880 0.213306150 0.648454840
0.575710010 0.507256630 0.695750620
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301177310 0.186255400 0.551945300
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359733830 0.435174420 0.595355060
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197821080 0.406927520 0.513555430
0.266469850 0.070596270 0.356161400
0.150251740 0.071258100 0.636927260
0.013143400 0.145037230 0.335993460
0.895478620 0.231400360 0.658535430
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.385329240 0.688526590 0.566889070
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375617840 0.944200020 0.591217480
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187310370 0.861141080 0.519458880
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.924397910 0.537647190 0.679462870
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785057180 0.200837550 0.556049600
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922488600 0.428919410 0.585854580
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705346970 0.435736390 0.514328840
0.757940430 0.097847130 0.359697430
0.668010370 0.097754460 0.650765760
0.507396410 0.186302410 0.337791170
0.392485490 0.147594130 0.661900590
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.840896520 0.719114210 0.584938130
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886711670 0.979108830 0.593687540
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692713570 0.906534880 0.519134450
0.775356140 0.622372230 0.359647080
0.674438780 0.576398640 0.647692130
0.519321740 0.681792840 0.334086530
0.428608850 0.584508540 0.680036050
0.563437950 0.341004730 0.691120550
0.540939880 0.266104630 0.581433610
0.828757680 0.777828280 0.698650920
0.121882890 0.365504440 0.673012160
0.183317090 0.646086290 0.632523710
0.640724850 0.524887600 0.760165470
0.401969450 0.664176200 0.790569430
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
0.615856210 0.226109870 0.558794760
0.080273710 0.013790270 0.619101320
0.768585100 0.857122410 0.694905120
0.149321340 0.269052150 0.674942600
0.124523650 0.611526510 0.662856630
0.740275540 0.532837120 0.762998420
0.488614830 0.617958100 0.798077480
0.393063280 0.664845720 0.748589830
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
0.30158749 0.08709179 0.60829346
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34465136 0.34621385 0.53660714
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33707981 0.58871525 0.61995020
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34638790 0.83666117 0.53966335
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81393395 0.12218342 0.61679221
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83785809 0.35317325 0.53587485
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82065550 0.65670025 0.65005764
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84129846 0.85707424 0.54436274
0.96590687 0.38648822 0.65082727
0.54145188 0.21330615 0.64845484
0.57571001 0.50725663 0.69575062
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30117731 0.18625540 0.55194530
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35973383 0.43517442 0.59535506
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19782108 0.40692752 0.51355543
0.26646985 0.07059627 0.35616140
0.15025174 0.07125810 0.63692726
0.01314340 0.14503723 0.33599346
0.89547862 0.23140036 0.65853543
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38532924 0.68852659 0.56688907
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37561784 0.94420002 0.59121748
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18731037 0.86114108 0.51945888
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92439791 0.53764719 0.67946287
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78505718 0.20083755 0.55604960
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92248860 0.42891941 0.58585458
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70534697 0.43573639 0.51432884
0.75794043 0.09784713 0.35969743
0.66801037 0.09775446 0.65076576
0.50739641 0.18630241 0.33779117
0.39248549 0.14759413 0.66190059
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84089652 0.71911421 0.58493813
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88671167 0.97910883 0.59368754
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69271357 0.90653488 0.51913445
0.77535614 0.62237223 0.35964708
0.67443878 0.57639864 0.64769213
0.51932174 0.68179284 0.33408653
0.42860885 0.58450854 0.68003605
0.56343795 0.34100473 0.69112055
0.54093988 0.26610463 0.58143361
0.82875768 0.77782828 0.69865092
0.12188289 0.36550444 0.67301216
0.18331709 0.64608629 0.63252371
0.64072485 0.52488760 0.76016547
0.40196945 0.66417620 0.79056943
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
0.61585621 0.22610987 0.55879476
0.08027371 0.01379027 0.61910132
0.76858510 0.85712241 0.69490512
0.14932134 0.26905215 0.67494260
0.12452365 0.61152651 0.66285663
0.74027554 0.53283712 0.76299842
0.48861483 0.61795810 0.79807748
0.39306328 0.66484572 0.74858983
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93876501 0.84865027 14.25090453
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35839314 3.37361854 12.57146036
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28461353 5.73662978 14.52399490
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37531454 8.15269417 12.64306027
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93123287 1.19059434 14.45001052
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16435734 3.44143316 12.55430451
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99672980 6.39909738 15.22934237
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19788141 8.35160566 12.75315608
9.41210563 3.76606489 15.24737302
5.27608038 2.07852338 15.19179249
5.60990256 4.94287092 16.29982289
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93476809 1.81493222 12.93079787
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50536155 4.24047880 13.94778783
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92763191 3.96523197 12.03141228
2.59656749 0.68791265 8.34403531
1.46410104 0.69436173 14.92172803
0.12807350 1.41328918 7.87154726
8.72583023 2.25483916 15.42795732
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.75477142 6.70922342 13.28089573
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66014043 9.20058714 13.85085393
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82521218 8.39123425 12.16971641
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.00762904 5.23900627 15.91823869
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64984838 1.95702536 13.02695209
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98902411 4.17952799 13.72521363
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87312659 4.24595482 12.04953148
7.38561409 0.95345375 8.42687629
6.50930681 0.95255074 15.24593198
4.94423299 1.81539030 7.91366344
3.82450421 1.43820443 15.50679521
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.19396478 7.00727898 13.70374333
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64040226 9.54074975 13.90872171
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75002269 8.83356596 12.16211577
7.55531834 6.06459417 8.42569670
6.57194729 5.61661280 15.17392396
5.06043722 6.64360761 7.82687232
4.17650179 5.69563826 15.93166697
5.49031968 3.32285921 16.19135109
5.27109129 2.59300867 13.62164056
8.07568004 7.57940767 16.36777019
1.18766588 3.56159222 15.76711352
1.78630039 6.29567156 14.81856307
6.24342797 5.11467274 17.80891338
3.91691895 6.47194543 18.52120762
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
6.00109998 2.20328693 13.09126482
0.78221272 0.13437680 14.50410761
7.48933916 8.35207504 16.28001478
1.45503492 2.62173025 15.81233925
1.21339829 5.95891000 15.52919301
7.21348175 5.19213541 17.87528282
4.76121926 6.02158147 18.69710382
3.83013438 6.47846945 17.53772299
--------------------------------------------------------------------------------------------------------
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 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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 1353
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) : 0.4235581E+04 (-0.2386670E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -76102.85987946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10963691
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01931380
eigenvalues EBANDS = -1933.62814536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.58068010 eV
energy without entropy = 4235.56136630 energy(sigma->0) = 4235.57424216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4665698E+04 (-0.4566389E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -76102.85987946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10963691
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02301885
eigenvalues EBANDS = -6599.32938929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.11685879 eV
energy without entropy = -430.13987764 energy(sigma->0) = -430.12453174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129305E+03 (-0.5107157E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -76102.85987946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10963691
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01193777
eigenvalues EBANDS = -7112.24881647
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.04736705 eV
energy without entropy = -943.05930482 energy(sigma->0) = -943.05134631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1223870E+02 (-0.1219269E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -76102.85987946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10963691
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01187774
eigenvalues EBANDS = -7124.48745779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.28606839 eV
energy without entropy = -955.29794613 energy(sigma->0) = -955.29002764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4022596E+00 (-0.4017218E+00)
number of electron 559.9999789 magnetization
augmentation part 51.8943957 magnetization
Broyden mixing:
rms(total) = 0.81264E+01 rms(broyden)= 0.81208E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -76102.85987946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10963691
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186633
eigenvalues EBANDS = -7124.88970599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68832801 eV
energy without entropy = -955.70019433 energy(sigma->0) = -955.69228345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081160E+03 (-0.4706688E+02)
number of electron 559.9999830 magnetization
augmentation part 42.2542477 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77405.25769425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.05485043
PAW double counting = 45919.32485532 -45522.70257308
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5774.60036002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57231697 eV
energy without entropy = -847.58391280 energy(sigma->0) = -847.57618225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4638818E+00 (-0.1446032E+01)
number of electron 559.9999832 magnetization
augmentation part 41.5718127 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= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77611.83499624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.21503827
PAW double counting = 65600.73124765 -65203.79043492
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.03789455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10843512 eV
energy without entropy = -847.12003098 energy(sigma->0) = -847.11230041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3328425E+00 (-0.9660049E-01)
number of electron 559.9999832 magnetization
augmentation part 41.7863482 magnetization
Broyden mixing:
rms(total) = 0.59356E+00 rms(broyden)= 0.59354E+00
rms(prec ) = 0.61078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
1.0861 1.0861 2.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77706.80179026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16141336
PAW double counting = 75631.57198951 -75234.68785664
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5487.62795322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77559259 eV
energy without entropy = -846.78718845 energy(sigma->0) = -846.77945788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4477033E-01 (-0.4094856E-01)
number of electron 559.9999832 magnetization
augmentation part 41.7111628 magnetization
Broyden mixing:
rms(total) = 0.85606E-01 rms(broyden)= 0.85561E-01
rms(prec ) = 0.96082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.5211 1.0375 1.0375 1.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77828.95771749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05925867
PAW double counting = 83470.69677612 -83074.39401073
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5370.74373348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73082226 eV
energy without entropy = -846.74241812 energy(sigma->0) = -846.73468755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7031822E-02 (-0.7518044E-02)
number of electron 559.9999832 magnetization
augmentation part 41.6675434 magnetization
Broyden mixing:
rms(total) = 0.60211E-01 rms(broyden)= 0.60182E-01
rms(prec ) = 0.68221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
2.5528 1.6453 1.0257 1.0257 0.6386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77851.67954712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62064741
PAW double counting = 83049.04281721 -82652.70457473
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5348.62580151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73785408 eV
energy without entropy = -846.74944994 energy(sigma->0) = -846.74171937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1629000E-04 (-0.6724335E-03)
number of electron 559.9999832 magnetization
augmentation part 41.6811673 magnetization
Broyden mixing:
rms(total) = 0.34830E-01 rms(broyden)= 0.34827E-01
rms(prec ) = 0.43434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.5111 2.2024 1.0343 1.0343 1.0104 1.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77861.53496854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71640431
PAW double counting = 82844.95701911 -82448.54023239
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5338.94466494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73783779 eV
energy without entropy = -846.74943365 energy(sigma->0) = -846.74170308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1372582E-02 (-0.7054631E-03)
number of electron 559.9999832 magnetization
augmentation part 41.6814655 magnetization
Broyden mixing:
rms(total) = 0.12021E-01 rms(broyden)= 0.12009E-01
rms(prec ) = 0.21072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
2.9283 2.5226 1.1415 1.1415 0.9003 0.9187 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77877.82217259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85742894
PAW double counting = 82522.96713440 -82126.48543094
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5322.86477485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73921037 eV
energy without entropy = -846.75080623 energy(sigma->0) = -846.74307566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3533622E-02 (-0.4483426E-03)
number of electron 559.9999832 magnetization
augmentation part 41.6866479 magnetization
Broyden mixing:
rms(total) = 0.13618E-01 rms(broyden)= 0.13612E-01
rms(prec ) = 0.17734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
3.1203 2.5432 1.1309 1.1309 1.1437 1.1437 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77890.12846311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92646323
PAW double counting = 82412.23379246 -82015.70106027
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5310.68208096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74274399 eV
energy without entropy = -846.75433985 energy(sigma->0) = -846.74660928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4274603E-02 (-0.3070851E-03)
number of electron 559.9999832 magnetization
augmentation part 41.6868160 magnetization
Broyden mixing:
rms(total) = 0.96353E-02 rms(broyden)= 0.96269E-02
rms(prec ) = 0.12438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
3.4224 2.4817 2.0210 1.1329 1.1329 0.9076 1.0383 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77897.27610442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95051717
PAW double counting = 82458.25695727 -82061.72108082
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5303.56591245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74701860 eV
energy without entropy = -846.75861446 energy(sigma->0) = -846.75088388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4614595E-02 (-0.1126957E-03)
number of electron 559.9999832 magnetization
augmentation part 41.6841193 magnetization
Broyden mixing:
rms(total) = 0.34573E-02 rms(broyden)= 0.34512E-02
rms(prec ) = 0.55104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
4.7147 2.7406 2.5000 1.0929 1.0929 1.0670 1.0670 0.9066 0.9066 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77904.97725012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98622677
PAW double counting = 82549.65484517 -82153.12808779
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5295.89597188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75163319 eV
energy without entropy = -846.76322905 energy(sigma->0) = -846.75549848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2552438E-02 (-0.4503128E-04)
number of electron 559.9999832 magnetization
augmentation part 41.6831012 magnetization
Broyden mixing:
rms(total) = 0.37954E-02 rms(broyden)= 0.37940E-02
rms(prec ) = 0.44789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
5.3003 2.8364 2.4712 1.0461 1.0461 1.2351 1.0124 1.0124 1.1154 0.8693
0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77909.53637928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99130862
PAW double counting = 82576.95612793 -82180.43326085
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.34058671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75418563 eV
energy without entropy = -846.76578149 energy(sigma->0) = -846.75805092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1075172E-02 (-0.2387120E-04)
number of electron 559.9999832 magnetization
augmentation part 41.6831232 magnetization
Broyden mixing:
rms(total) = 0.26346E-02 rms(broyden)= 0.26326E-02
rms(prec ) = 0.30997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
5.5946 2.8217 2.4628 1.3561 1.0195 1.0195 1.1612 1.1612 1.0465 1.0465
0.8320 0.8320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77910.72958758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98569842
PAW double counting = 82561.11415810 -82164.59226857
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.14186583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75526080 eV
energy without entropy = -846.76685666 energy(sigma->0) = -846.75912609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6509282E-03 (-0.3215817E-05)
number of electron 559.9999832 magnetization
augmentation part 41.6834475 magnetization
Broyden mixing:
rms(total) = 0.14536E-02 rms(broyden)= 0.14533E-02
rms(prec ) = 0.18408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8421
6.6880 3.1304 2.4898 2.4898 0.9700 0.9700 1.1789 1.1789 0.8733 0.9677
0.9677 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77911.37953817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98264217
PAW double counting = 82550.62445586 -82154.10283698
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.48923928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75591173 eV
energy without entropy = -846.76750759 energy(sigma->0) = -846.75977702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.6007858E-03 (-0.4214752E-05)
number of electron 559.9999832 magnetization
augmentation part 41.6837800 magnetization
Broyden mixing:
rms(total) = 0.71561E-03 rms(broyden)= 0.71480E-03
rms(prec ) = 0.88096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
7.0475 3.3823 2.5868 2.4785 0.9869 0.9869 1.1866 1.1866 1.0221 1.0221
1.0937 1.0937 0.8614 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77912.14168488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97981851
PAW double counting = 82542.97188800 -82146.45109986
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.72403894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75651252 eV
energy without entropy = -846.76810838 energy(sigma->0) = -846.76037780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.1089784E-03 (-0.3367097E-05)
number of electron 559.9999832 magnetization
augmentation part 41.6835498 magnetization
Broyden mixing:
rms(total) = 0.68196E-03 rms(broyden)= 0.68079E-03
rms(prec ) = 0.76577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8079
7.3056 3.5513 2.7953 2.4813 1.2279 1.2279 0.9813 0.9813 1.1977 1.0557
0.9272 0.9272 0.9394 0.8622 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77912.32521469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98233559
PAW double counting = 82544.66598299 -82148.14528253
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.54304752
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75662150 eV
energy without entropy = -846.76821736 energy(sigma->0) = -846.76048678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4382406E-04 (-0.3283313E-06)
number of electron 559.9999832 magnetization
augmentation part 41.6836649 magnetization
Broyden mixing:
rms(total) = 0.58666E-03 rms(broyden)= 0.58662E-03
rms(prec ) = 0.63696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
7.3972 3.7604 2.8132 2.4501 1.7224 0.9686 0.9686 1.2005 1.2005 0.9715
0.9715 1.0548 1.0548 0.8544 0.8571 0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77912.38889638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98243895
PAW double counting = 82543.64254365 -82147.12078454
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.48057166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75666532 eV
energy without entropy = -846.76826118 energy(sigma->0) = -846.76053061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2330270E-04 (-0.2348721E-06)
number of electron 559.9999832 magnetization
augmentation part 41.6837041 magnetization
Broyden mixing:
rms(total) = 0.25993E-03 rms(broyden)= 0.25980E-03
rms(prec ) = 0.29595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
7.7149 4.5896 2.9311 2.4955 2.2457 0.9829 0.9829 1.1631 1.1631 0.9744
0.9744 1.0852 1.0241 1.0241 1.0135 0.8439 0.8439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77912.44174182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98297375
PAW double counting = 82546.04563858 -82149.52322519
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.42893860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75668862 eV
energy without entropy = -846.76828448 energy(sigma->0) = -846.76055391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9655247E-05 (-0.1559341E-06)
number of electron 559.9999832 magnetization
augmentation part 41.6837041 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45998.87983781
-Hartree energ DENC = -77912.50421847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98380309
PAW double counting = 82546.70659642 -82150.18390979
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.36757418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75669828 eV
energy without entropy = -846.76829414 energy(sigma->0) = -846.76056356
--------------------------------------------------------------------------------------------------------
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 -90.3405 2 -90.3171 3 -90.2437 4 -89.9558 5 -90.1150
6 -90.2306 7 -90.4514 8 -90.2117 9 -90.2598 10 -90.2920
11 -89.9279 12 -90.4890 13 -90.2179 14 -90.4001 15 -90.4770
16 -90.3001 17 -91.2365 18 -89.9693 19 -90.4170 20 -90.2025
21 -90.5186 22 -90.2660 23 -90.1910 24 -90.7431 25 -89.9481
26 -90.6071 27 -90.1963 28 -91.2556 29 -90.8505 30 -90.6412
31 -90.6366 32 -75.4395 33 -76.3619 34 -76.1652 35 -76.0483
36 -76.4529 37 -76.1560 38 -76.1573 39 -75.9744 40 -76.0663
41 -76.2602 42 -76.0758 43 -75.7702 44 -76.2183 45 -76.3679
46 -76.2217 47 -76.8282 48 -75.4681 49 -76.0198 50 -76.1168
51 -76.1928 52 -76.4201 53 -76.2374 54 -76.1728 55 -76.2291
56 -76.0540 57 -76.3450 58 -76.0554 59 -76.3785 60 -76.1444
61 -76.0957 62 -76.6038 63 -75.4682 64 -76.5320 65 -76.1474
66 -76.9927 67 -76.5045 68 -76.4530 69 -76.1323 70 -76.6570
71 -76.0777 72 -76.4152 73 -76.0621 74 -76.5882 75 -76.2949
76 -76.8076 77 -76.3085 78 -76.3954 79 -75.4931 80 -76.1366
81 -76.1023 82 -76.5958 83 -76.4865 84 -76.2702 85 -76.1755
86 -77.0061 87 -76.0533 88 -76.6033 89 -76.0442 90 -76.5487
91 -76.2020 92 -76.3707 93 -76.2093 94 -76.3909 95 -76.5661
96 -76.5601 97 -76.3771 98 -76.4118 99 -76.0449 100 -76.4241
101 -74.4672 102 -38.9270 103 -40.6600 104 -38.9627 105 -40.6130
106 -38.9402 107 -40.7069 108 -38.9680 109 -40.6858 110 -40.5067
111 -40.3879 112 -40.5940 113 -40.2955 114 -40.1334 115 -40.6416
116 -38.5664 117 -38.4078
E-fermi : -1.0599 XC(G=0): -6.1418 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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260 -3.0954 2.00000
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265 -3.0030 2.00000
266 -2.9818 2.00000
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269 -2.8601 2.00000
270 -2.8349 2.00000
271 -2.8233 2.00000
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275 -2.6538 2.00000
276 -2.5618 2.00000
277 -2.5073 2.00000
278 -2.5043 2.00000
279 -2.4277 2.00000
280 -1.2283 2.00007
281 2.4974 -0.00000
282 3.1300 -0.00000
283 3.6121 -0.00000
284 4.0027 -0.00000
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286 4.4706 0.00000
287 4.5039 0.00000
288 4.5411 0.00000
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290 4.8200 0.00000
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292 5.0649 0.00000
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294 5.1784 0.00000
295 5.2278 0.00000
296 5.2783 0.00000
297 5.3164 0.00000
298 5.3871 0.00000
299 5.4480 0.00000
300 5.5034 0.00000
301 5.5962 0.00000
302 5.6164 0.00000
303 5.7041 0.00000
304 5.7316 0.00000
305 5.8460 0.00000
306 5.8857 0.00000
307 5.9309 0.00000
308 6.0079 0.00000
309 6.0662 0.00000
310 6.0961 0.00000
311 6.1886 0.00000
312 6.2121 0.00000
313 6.2236 0.00000
314 6.2333 0.00000
315 6.3103 0.00000
316 6.3316 0.00000
317 6.3605 0.00000
318 6.4131 0.00000
319 6.4280 0.00000
320 6.4875 0.00000
321 6.5108 0.00000
322 6.5536 0.00000
323 6.5862 0.00000
324 6.5938 0.00000
325 6.6124 0.00000
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336 6.9215 0.00000
337 6.9582 0.00000
338 7.0061 0.00000
339 7.0425 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
19.214 26.812 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.812 37.420 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.075 -0.081 -0.008 -0.033
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0.199 -0.117 5.979 0.059 -0.120 -1.968 -0.015 0.046
0.018 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.976 0.046 -0.009 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -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 57588.83293 57537.16414-69127.30575 -71.21989 423.48926 -166.05125
Hartree 67516.64013 67221.33502-56825.34911 -0.30921 462.29537 -108.65653
E(xc) -2611.04718 -2609.64262 -2611.15339 0.62154 -0.11660 -0.47331
Local ************************118046.56946 80.98007 -905.88976 240.77389
n-local -800.54933 -794.73248 -781.40166 -10.41733 -5.24760 1.18123
augment 335.28872 332.08313 329.92467 0.64256 1.82277 1.98481
Kinetic 10529.75273 10478.90383 10443.68780 8.12300 27.94864 28.00008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3592880 -23.0413342 -41.4307928 8.4207370 4.3020828 -3.2410813
in kB -12.5028820 -16.5953282 -29.8401820 6.0649654 3.0985391 -2.3343617
external PRESSURE = -19.6461307 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 0.111E+02 0.733E+02 -.414E+01 -.102E+02 -.733E+02 -.455E+00 -.754E+00 -.252E-01 -.492E-04 -.105E-03 -.279E-03
0.240E+01 0.781E+01 0.231E+03 -.255E+01 -.760E+01 -.231E+03 0.760E-01 -.262E+00 -.302E+00 0.566E-05 -.296E-04 0.174E-03
0.460E+02 0.564E+02 -.454E+03 -.457E+02 -.576E+02 0.454E+03 -.270E+00 0.117E+01 -.484E-04 0.804E-04 -.239E-03 0.420E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.410E-04 -.222E-04 0.191E-03
0.169E+02 -.107E+01 -.774E+02 -.141E+02 0.232E+01 0.779E+02 -.278E+01 -.742E+00 -.108E+01 -.727E-04 -.535E-05 -.426E-03
0.818E+01 0.268E+00 0.375E+03 -.800E+01 -.874E-01 -.375E+03 -.184E+00 -.170E+00 0.300E+00 -.279E-04 -.609E-04 0.461E-03
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0.799E+02 0.880E+02 -.861E+03 -.830E+02 -.715E+02 0.892E+03 0.298E+01 -.165E+02 -.307E+02 0.257E-03 -.473E-03 0.611E-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 0.938E-06 -.619E-04 -.273E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.290E-04 -.408E-04 -.867E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.233E-04 -.372E-04 0.222E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.284E-04 0.794E-04 -.156E-03
-.332E+02 0.388E+02 -.272E+02 0.389E+02 -.418E+02 0.228E+02 -.573E+01 0.301E+01 0.440E+01 0.352E-04 -.599E-04 -.189E-04
0.453E+02 0.551E+02 -.965E+02 -.512E+02 -.598E+02 0.932E+02 0.582E+01 0.469E+01 0.330E+01 -.133E-04 -.102E-03 0.383E-04
0.462E+02 -.760E+02 -.146E+03 -.511E+02 0.825E+02 0.145E+03 0.488E+01 -.663E+01 0.476E+00 -.106E-03 -.339E-04 0.145E-03
-.244E+02 0.751E+02 -.163E+03 0.269E+02 -.830E+02 0.163E+03 -.242E+01 0.781E+01 -.499E+00 0.418E-04 0.159E-04 0.258E-03
0.380E+02 -.181E+01 -.193E+03 -.429E+02 -.965E+00 0.200E+03 0.503E+01 0.271E+01 -.600E+01 0.146E-04 0.524E-04 0.291E-03
-.918E+02 -.578E+01 -.156E+03 0.997E+02 0.657E+01 0.157E+03 -.814E+01 -.654E+00 -.840E+00 -.635E-04 0.523E-04 0.183E-03
-.526E+02 0.203E+02 -.141E+03 0.598E+02 -.241E+02 0.143E+03 -.716E+01 0.379E+01 -.178E+01 -.129E-03 0.542E-04 0.162E-03
0.298E+02 -.307E+02 -.705E+02 -.307E+02 0.308E+02 0.634E+02 0.966E+00 -.185E+00 0.777E+01 -.757E-04 0.761E-04 0.310E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.337E+02 0.101E+03 0.401E-12 0.497E-12 0.142E-13 0.136E+03 0.338E+02 -.101E+03 -.590E-03 0.128E-02 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.029104 0.084396 0.032258
3.63426 1.19171 7.19257 -0.077075 -0.055047 -0.091663
2.93877 0.84865 14.25090 0.000080 0.021020 0.032645
0.97123 3.85722 3.50329 -0.011308 -0.027732 -0.040738
0.90298 3.70573 10.83359 -0.030553 0.514213 -0.555459
3.41744 3.59745 5.35298 -0.004426 0.009696 -0.096331
3.35839 3.37362 12.57146 0.029843 -0.086336 -0.171941
1.24822 6.13428 8.94548 -0.098836 -0.210438 0.203109
3.69168 6.06675 7.18110 -0.034880 0.005463 0.020377
3.28461 5.73663 14.52399 -0.025712 0.004315 -0.050415
1.09875 8.71490 3.43082 -0.001803 -0.012029 -0.056031
0.85291 8.51974 10.85694 0.521262 -0.239602 0.020667
3.49687 8.47842 5.34982 -0.013037 -0.034042 -0.101315
3.37531 8.15269 12.64306 0.027302 0.058486 -0.101912
6.08082 1.67149 9.05690 0.016331 -0.046012 -0.230484
8.46497 0.94761 7.21716 0.068200 -0.029582 -0.130557
7.93123 1.19059 14.45001 -0.059616 0.011038 0.047480
5.80672 3.57953 3.47663 0.043291 -0.015744 -0.029419
5.83939 4.12208 10.79654 -0.305238 0.846342 -0.243172
8.24510 3.37049 5.37307 0.016845 0.060884 -0.100752
8.16436 3.44143 12.55430 0.043331 0.052376 0.004735
6.15272 6.59847 9.01979 -0.061863 -0.084938 0.098237
8.52731 5.87548 7.14392 0.060532 0.014041 0.004174
7.99673 6.39910 15.22934 0.030971 0.021162 0.068351
5.87792 8.45681 3.45466 0.041640 -0.007174 -0.019935
5.74215 8.99612 10.84903 0.317201 -0.648584 0.545876
8.34349 8.26946 5.30158 -0.000980 0.011531 -0.124228
8.19788 8.35161 12.75316 0.030030 -0.076738 0.099849
9.41211 3.76606 15.24737 -0.011250 0.142566 -0.033228
5.27608 2.07852 15.19179 0.136210 -0.020201 -0.009515
5.60990 4.94287 16.29982 -0.238470 0.035668 -0.236624
0.68906 0.15158 2.41805 -0.010485 -0.018752 0.026090
0.78567 0.28331 10.26951 -0.109516 -0.028562 0.004470
2.92915 2.34931 6.28508 0.005347 0.003794 0.042670
2.93477 1.81493 12.93080 -0.057542 0.003375 -0.051514
1.49618 2.62137 2.51760 0.004513 0.040039 0.016426
1.51343 2.69829 9.71899 -0.030071 -0.156541 -0.058423
4.06631 4.77389 6.27283 0.021628 -0.066928 -0.001253
3.50536 4.24048 13.94779 -0.020643 0.080678 0.022695
4.52441 3.01355 4.30959 0.029049 -0.022198 0.020219
4.36128 3.65678 11.25752 -0.535148 -0.655134 1.277467
2.16173 4.24702 4.55125 -0.036279 0.020371 0.027229
1.92763 3.96523 12.03141 0.033392 0.003817 0.017434
2.59657 0.68791 8.34404 0.015695 -0.004720 -0.004365
1.46410 0.69436 14.92173 -0.063418 -0.007631 -0.004587
0.12807 1.41329 7.87155 -0.028015 0.025511 -0.010154
8.72583 2.25484 15.42796 -0.007109 -0.041536 0.036482
0.48642 5.07362 2.56712 -0.004435 -0.018636 0.029993
0.68239 5.13945 10.10047 -0.274727 0.154383 -0.448515
2.99592 7.23511 6.28094 -0.014313 0.044740 0.001000
3.75477 6.70922 13.28090 0.096949 -0.040118 0.012490
1.60715 7.43449 2.49554 0.003354 0.004167 0.027631
1.39514 7.58721 9.65202 -0.050257 0.130120 0.020806
4.10124 9.67208 6.28252 0.020322 -0.022580 0.031872
3.66014 9.20059 13.85085 0.020232 -0.022517 -0.015416
4.63566 7.89038 4.34491 0.010028 0.003047 0.040042
4.27747 8.48321 11.32740 0.104832 -0.125509 0.087532
2.26703 9.11407 4.49902 -0.013235 0.024548 0.041103
1.82521 8.39123 12.16972 0.016476 -0.118317 -0.018683
2.69151 5.62938 8.39388 0.058549 0.020343 -0.058972
0.27148 6.26216 7.65740 -0.008758 0.061923 -0.068881
9.00763 5.23901 15.91824 0.013179 0.032560 0.000553
5.42859 9.62889 2.44543 0.011652 -0.014138 0.019259
5.59987 0.78541 10.34024 0.075932 -0.058619 0.251086
7.95691 1.90265 6.00586 -0.025902 0.019839 0.049087
7.64985 1.95703 13.02695 0.014694 0.041106 -0.009403
6.33020 2.31104 2.53359 -0.014620 0.026320 0.014318
6.41125 3.16724 9.60722 0.085044 -0.053235 0.198150
8.55761 4.33848 6.64003 -0.011854 -0.084328 -0.024267
8.98902 4.17953 13.72521 0.037724 -0.041666 -0.019501
9.49345 3.21236 4.35201 0.046530 -0.032925 0.010423
9.21417 3.18482 11.40914 1.091797 -0.322582 -1.716364
6.97112 3.95283 4.55476 -0.038417 0.012990 0.022875
6.87313 4.24595 12.04953 0.028441 0.004265 0.015936
7.38561 0.95345 8.42688 -0.091419 0.025763 0.089650
6.50931 0.95255 15.24593 -0.083210 -0.000441 -0.071679
4.94423 1.81539 7.91366 0.080610 0.016338 0.095275
3.82450 1.43820 15.50680 -0.028344 -0.005076 -0.091550
5.39188 4.76836 2.47371 -0.006835 -0.005711 -0.002018
5.71996 5.64559 10.25988 -0.193703 0.065176 -0.332382
8.04192 6.78240 5.88734 -0.032698 0.036743 0.012678
8.19396 7.00728 13.70374 0.122890 0.068108 -0.028102
6.37031 7.17392 2.51569 0.011697 0.020864 0.020307
6.31022 8.09821 9.62411 -0.000355 0.128427 -0.040285
8.65981 9.20799 6.59356 0.012610 -0.019537 0.031044
8.64040 9.54075 13.90872 0.056212 -0.036952 -0.042348
9.59077 8.13619 4.28109 0.058289 -0.028167 0.027986
9.11864 8.07752 11.38299 -0.655531 0.472132 1.591395
7.07350 8.86620 4.48648 -0.047869 0.038819 0.008389
6.75002 8.83357 12.16212 -0.002710 0.019593 -0.003779
7.55532 6.06459 8.42570 -0.023342 -0.006425 0.005114
6.57195 5.61661 15.17392 0.118048 -0.119202 -0.270466
5.06044 6.64361 7.82687 0.013365 0.022360 -0.036550
4.17650 5.69564 15.93167 0.101993 -0.047158 -0.003873
5.49032 3.32286 16.19135 0.195551 -0.096688 -0.141303
5.27109 2.59301 13.62164 0.000709 -0.164024 -0.023308
8.07568 7.57941 16.36777 -0.066050 -0.084578 -0.137886
1.18767 3.56159 15.76711 0.058688 0.010726 -0.008365
1.78630 6.29567 14.81856 -0.029823 0.096154 0.105940
6.24343 5.11467 17.80891 -0.230157 0.365035 -0.018033
3.91692 6.47195 18.52121 -0.460676 0.332466 0.008922
0.99677 1.09538 2.51430 0.003612 -0.015808 -0.014851
1.93781 2.90544 1.70088 0.007836 -0.015759 -0.007123
0.92650 5.96792 2.56807 0.010531 0.010913 -0.013023
2.03831 7.68318 1.66149 0.000833 -0.016535 0.001317
5.76374 0.82128 2.53251 0.003616 -0.014995 -0.029480
6.70644 2.57656 1.67841 0.000295 -0.012082 0.000123
5.76637 5.69054 2.53888 0.013957 0.018054 -0.013149
6.75992 7.42664 1.66255 0.004044 -0.020165 0.001458
6.00110 2.20329 13.09126 0.000910 -0.028679 -0.072404
0.78221 0.13438 14.50411 -0.058968 -0.036543 -0.012392
7.48934 8.35208 16.28001 0.058274 -0.092989 0.000652
1.45503 2.62173 15.81234 0.041235 -0.062247 0.008302
1.21340 5.95891 15.52919 0.183411 -0.069975 0.163820
7.21348 5.19214 17.87528 -0.176251 0.126448 -0.011909
4.76122 6.02158 18.69710 0.076535 0.048577 -0.026726
3.83013 6.47847 17.53772 0.024444 -0.022723 0.671534
-----------------------------------------------------------------------------------
total drift: 0.025538 0.088353 0.006921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7566982777 eV
energy without entropy= -846.7682941395 energy(sigma->0) = -846.76056356
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.990 0.506 2.129
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.961 0.488 2.068
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.621 0.977 0.509 2.106
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.954 0.478 2.053
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 0.619 0.944 0.467 2.030
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.960 0.477 2.060
30 0.629 0.982 0.498 2.109
31 0.622 0.964 0.486 2.073
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 2.980 0.006 4.222
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 4.233
39 1.236 3.004 0.006 4.246
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 1.237 3.005 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.204
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 2.986 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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
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 1.243 2.992 0.007 4.241
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 2.996 0.007 4.244
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 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.245 2.970 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 1.230 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 2.951 0.005 4.189
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 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.240 2.990 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.236 2.968 0.005 4.209
95 1.234 2.999 0.005 4.238
96 1.246 2.983 0.010 4.239
97 1.243 2.951 0.011 4.205
98 1.246 2.960 0.011 4.216
99 1.240 2.969 0.010 4.219
100 1.239 2.963 0.010 4.213
101 1.247 2.940 0.015 4.202
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 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.151 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 0.150 0.006 0.000 0.156
116 0.156 0.006 0.000 0.162
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.12 239.34 16.12 363.58
total amount of memory used by VASP MPI-rank0 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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): 1061.563
User time (sec): 877.243
System time (sec): 184.321
Elapsed time (sec): 1062.511
Maximum memory used (kb): 943952.
Average memory used (kb): N/A
Minor page faults: 330234
Major page faults: 0
Voluntary context switches: 22268