iterations/neb0_image03_iter23_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 03:08:30
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 0.333 0.590 0.619- 39 1.61 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 57 1.62 55 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 0.121 0.617- 66 1.64 47 1.65 76 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 74 1.63 68 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.651- 92 1.63 97 1.64 82 1.66 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 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.216 0.650- 95 1.61 78 1.62 96 1.66 76 1.68
31 0.577 0.509 0.699- 92 1.62 95 1.62 100 1.64 94 1.72
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 1.66
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 0.437 0.595- 10 1.61 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 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 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 0.379 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 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 1.64
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 0.680- 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 0.200 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 1.58 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 0.097 0.651- 17 1.65 30 1.68
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 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 1.66
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 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
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 0.670 0.578 0.650- 31 1.62 24 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.425 0.587 0.680- 10 1.69 31 1.72
95 0.564 0.344 0.692- 30 1.61 31 1.62
96 0.541 0.267 0.582- 110 0.98 30 1.66
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.176 0.644 0.629- 114 0.97 10 1.63
100 0.650 0.514 0.762- 115 0.97 31 1.64
101 0.393 0.670 0.792- 117 1.00 116 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 0.749 0.528 0.767- 100 0.97
116 0.481 0.619 0.795- 101 1.00
117 0.387 0.673 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
0.302295050 0.087762830 0.608576540
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344376280 0.346654200 0.536540720
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.332934740 0.590171780 0.618858610
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345085920 0.838383900 0.539211880
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814206490 0.121407160 0.616675490
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837394360 0.352725030 0.535778120
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.817593220 0.655935390 0.650637980
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840551880 0.856014480 0.544466340
0.965333710 0.386561230 0.650848030
0.542786970 0.215672980 0.649524270
0.577150870 0.509185080 0.699224330
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301192570 0.186462670 0.552027290
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357757840 0.436722760 0.595013270
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197332910 0.406914350 0.513593500
0.266469850 0.070596270 0.356161400
0.151107800 0.070756710 0.637501170
0.013143400 0.145037230 0.335993460
0.896587960 0.230277270 0.658365520
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378797740 0.687667720 0.564719970
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375840840 0.944197500 0.591335740
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186039540 0.863904030 0.519666050
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923520970 0.537692430 0.679516310
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784588380 0.200402410 0.556014170
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922045260 0.428181870 0.585829880
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.704940500 0.435648290 0.514429240
0.757940430 0.097847130 0.359697430
0.667910880 0.096968790 0.650747220
0.507396410 0.186302410 0.337791170
0.393006270 0.149088450 0.662105840
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837522380 0.718326620 0.585229430
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886729450 0.978196430 0.593559860
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692197820 0.906516720 0.519166320
0.775356140 0.622372230 0.359647080
0.669784990 0.578380390 0.649522530
0.519321740 0.681792840 0.334086530
0.425494040 0.587254460 0.679690250
0.563951180 0.343909090 0.691866110
0.541065930 0.266898560 0.582153060
0.829014850 0.778558770 0.698659370
0.121295530 0.366169570 0.673407310
0.176091440 0.643528660 0.629160200
0.650441500 0.513989600 0.762085330
0.392545800 0.670170230 0.791503550
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
0.615273860 0.226682070 0.559128860
0.081478500 0.013673410 0.619220260
0.767652320 0.856970400 0.694707750
0.149198700 0.269682420 0.675209550
0.122041910 0.612475120 0.661579660
0.748512310 0.528489580 0.766907880
0.481158090 0.618795620 0.794763770
0.386982640 0.672602140 0.748987890
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
0.30229505 0.08776283 0.60857654
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34437628 0.34665420 0.53654072
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33293474 0.59017178 0.61885861
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34508592 0.83838390 0.53921188
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81420649 0.12140716 0.61667549
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83739436 0.35272503 0.53577812
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81759322 0.65593539 0.65063798
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84055188 0.85601448 0.54446634
0.96533371 0.38656123 0.65084803
0.54278697 0.21567298 0.64952427
0.57715087 0.50918508 0.69922433
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30119257 0.18646267 0.55202729
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35775784 0.43672276 0.59501327
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19733291 0.40691435 0.51359350
0.26646985 0.07059627 0.35616140
0.15110780 0.07075671 0.63750117
0.01314340 0.14503723 0.33599346
0.89658796 0.23027727 0.65836552
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37879774 0.68766772 0.56471997
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37584084 0.94419750 0.59133574
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18603954 0.86390403 0.51966605
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92352097 0.53769243 0.67951631
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78458838 0.20040241 0.55601417
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92204526 0.42818187 0.58582988
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70494050 0.43564829 0.51442924
0.75794043 0.09784713 0.35969743
0.66791088 0.09696879 0.65074722
0.50739641 0.18630241 0.33779117
0.39300627 0.14908845 0.66210584
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83752238 0.71832662 0.58522943
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88672945 0.97819643 0.59355986
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69219782 0.90651672 0.51916632
0.77535614 0.62237223 0.35964708
0.66978499 0.57838039 0.64952253
0.51932174 0.68179284 0.33408653
0.42549404 0.58725446 0.67969025
0.56395118 0.34390909 0.69186611
0.54106593 0.26689856 0.58215306
0.82901485 0.77855877 0.69865937
0.12129553 0.36616957 0.67340731
0.17609144 0.64352866 0.62916020
0.65044150 0.51398960 0.76208533
0.39254580 0.67017023 0.79150355
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
0.61527386 0.22668207 0.55912886
0.08147850 0.01367341 0.61922026
0.76765232 0.85697040 0.69470775
0.14919870 0.26968242 0.67520955
0.12204191 0.61247512 0.66157966
0.74851231 0.52848958 0.76690788
0.48115809 0.61879562 0.79476377
0.38698264 0.67260214 0.74898789
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94565970 0.85518910 14.25753643
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35571267 3.37790945 12.56990430
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.24422265 5.75082268 14.49842148
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36262763 8.16948100 12.63248338
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93388858 1.18303022 14.44727604
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.15983861 3.43706556 12.55203835
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.96688997 6.39164434 15.24293839
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19060650 8.34127902 12.75558318
9.40652058 3.76677632 15.24785938
5.28908993 2.10158653 15.21684675
5.62394277 4.96166236 16.38120385
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93491678 1.81695192 12.93271870
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48610688 4.25556632 13.93978049
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92287502 3.96510364 12.03230417
2.59656749 0.68791265 8.34403531
1.47244276 0.68947602 14.93517341
0.12807350 1.41328918 7.87154726
8.73663999 2.24389541 15.42397673
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.69112639 6.70085432 13.23007875
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66231341 9.20056258 13.85362449
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81282881 8.41815732 12.17456993
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99908386 5.23944710 15.91949067
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64528024 1.95278521 13.02612205
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98470407 4.17234116 13.72463496
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86916581 4.24509635 12.05188362
7.38561409 0.95345375 8.42687629
6.50833735 0.94489492 15.24549763
4.94423299 1.81539030 7.91366344
3.82957886 1.45276557 15.51160375
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.16108608 6.99960445 13.71056781
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64057551 9.53185904 13.90573046
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74499706 8.83338901 12.16286241
7.55531834 6.06459417 8.42569670
6.52659927 5.63592360 15.21680599
5.06043722 6.64360761 7.82687232
4.14615008 5.72239538 15.92356568
5.49532076 3.35116022 16.20881783
5.27231956 2.60074498 13.63849560
8.07818598 7.58652579 16.36796815
1.18194246 3.56807346 15.77637097
1.71589134 6.27074919 14.73976383
6.33811012 5.00847914 17.85389124
3.82509189 6.53035318 18.54309189
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
5.99542538 2.20886263 13.09909201
0.79395258 0.13323808 14.50689410
7.48024985 8.35059381 16.27539086
1.45383988 2.62787180 15.81859327
1.18921542 5.96815356 15.49927657
7.29374347 5.14977158 17.96687240
4.68855840 6.02974254 18.61947128
3.77088268 6.55405048 17.54704861
--------------------------------------------------------------------------------------------------------
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 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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 1351
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) : 0.4230720E+04 (-0.2386148E+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 = 45857.99632076
-Hartree energ DENC = -75968.69396651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71435002
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00923586
eigenvalues EBANDS = -1931.36571140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.72014514 eV
energy without entropy = 4230.71090927 energy(sigma->0) = 4230.71706652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4658611E+04 (-0.4560719E+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 = 45857.99632076
-Hartree energ DENC = -75968.69396651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71435002
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01491770
eigenvalues EBANDS = -6589.98203773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.89049936 eV
energy without entropy = -427.90541706 energy(sigma->0) = -427.89547193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146096E+03 (-0.5123542E+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 = 45857.99632076
-Hartree energ DENC = -75968.69396651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71435002
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160736
eigenvalues EBANDS = -7104.58829943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.50007140 eV
energy without entropy = -942.51167875 energy(sigma->0) = -942.50394052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1237029E+02 (-0.1232361E+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 = 45857.99632076
-Hartree energ DENC = -75968.69396651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71435002
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160202
eigenvalues EBANDS = -7116.95857976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.87035707 eV
energy without entropy = -954.88195909 energy(sigma->0) = -954.87422441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4033092E+00 (-0.4027670E+00)
number of electron 559.9999793 magnetization
augmentation part 51.8750120 magnetization
Broyden mixing:
rms(total) = 0.81162E+01 rms(broyden)= 0.81106E+01
rms(prec ) = 0.84282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -75968.69396651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71435002
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160168
eigenvalues EBANDS = -7117.36188858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27366622 eV
energy without entropy = -955.28526791 energy(sigma->0) = -955.27753345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080501E+03 (-0.4710065E+02)
number of electron 559.9999831 magnetization
augmentation part 42.2230613 magnetization
Broyden mixing:
rms(total) = 0.37598E+01 rms(broyden)= 0.37575E+01
rms(prec ) = 0.37924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77273.29132123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.61914509
PAW double counting = 45859.82925042 -45463.15677552
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5764.94897422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22358788 eV
energy without entropy = -847.23518372 energy(sigma->0) = -847.22745316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4653129E+00 (-0.1432472E+01)
number of electron 559.9999833 magnetization
augmentation part 41.5481902 magnetization
Broyden mixing:
rms(total) = 0.14602E+01 rms(broyden)= 0.14600E+01
rms(prec ) = 0.14882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771 1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77479.93338059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.65456124
PAW double counting = 65428.32651947 -65031.29398801
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5569.23707474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75827502 eV
energy without entropy = -846.76987089 energy(sigma->0) = -846.76214031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3322457E+00 (-0.9650488E-01)
number of electron 559.9999832 magnetization
augmentation part 41.7605024 magnetization
Broyden mixing:
rms(total) = 0.59427E+00 rms(broyden)= 0.59426E+00
rms(prec ) = 0.61152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
1.0866 1.0866 2.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77576.79248534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.60625950
PAW double counting = 75410.17321000 -75013.18517912
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5475.95292195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42602930 eV
energy without entropy = -846.43762517 energy(sigma->0) = -846.42989459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4308484E-01 (-0.4136549E-01)
number of electron 559.9999833 magnetization
augmentation part 41.6855623 magnetization
Broyden mixing:
rms(total) = 0.85597E-01 rms(broyden)= 0.85551E-01
rms(prec ) = 0.95999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
2.5196 1.0358 1.0358 1.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77701.28736683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.51603609
PAW double counting = 83237.39605972 -82840.97934031
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5356.75342075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38294446 eV
energy without entropy = -846.39454033 energy(sigma->0) = -846.38680975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6545314E-02 (-0.7378891E-02)
number of electron 559.9999833 magnetization
augmentation part 41.6439271 magnetization
Broyden mixing:
rms(total) = 0.60267E-01 rms(broyden)= 0.60239E-01
rms(prec ) = 0.68344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
2.5507 1.6483 1.0272 1.0272 0.6345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77723.77962008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03907136
PAW double counting = 82795.68793524 -82399.23607892
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5334.82588500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38948977 eV
energy without entropy = -846.40108564 energy(sigma->0) = -846.39335506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3705797E-03 (-0.6709415E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6564283 magnetization
Broyden mixing:
rms(total) = 0.34410E-01 rms(broyden)= 0.34407E-01
rms(prec ) = 0.43109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
2.5149 2.2128 1.0277 1.0277 1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77734.48003646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14768034
PAW double counting = 82587.55972149 -82191.03019556
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5324.31137662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38911919 eV
energy without entropy = -846.40071506 energy(sigma->0) = -846.39298448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.7125662E-03 (-0.6658586E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6571256 magnetization
Broyden mixing:
rms(total) = 0.11761E-01 rms(broyden)= 0.11750E-01
rms(prec ) = 0.20994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
2.9424 2.5210 1.1437 1.1437 0.8992 0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77751.34440512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28936188
PAW double counting = 82274.40183965 -81877.80760749
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5307.65410830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38983176 eV
energy without entropy = -846.40142763 energy(sigma->0) = -846.39369705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3018185E-02 (-0.4470299E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6619415 magnetization
Broyden mixing:
rms(total) = 0.13366E-01 rms(broyden)= 0.13360E-01
rms(prec ) = 0.17546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
3.1197 2.5451 1.1516 1.1516 1.1478 1.1478 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77764.43535059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36367659
PAW double counting = 82166.21867380 -81769.57505945
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5294.68987791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39284995 eV
energy without entropy = -846.40444582 energy(sigma->0) = -846.39671524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3961160E-02 (-0.3093544E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6619289 magnetization
Broyden mixing:
rms(total) = 0.93105E-02 rms(broyden)= 0.93014E-02
rms(prec ) = 0.12157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
3.4002 2.4698 2.0885 1.1653 1.1653 0.8885 1.0332 1.0189 1.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77772.05194652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38914932
PAW double counting = 82215.77400717 -81819.12837546
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5287.10473323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39681111 eV
energy without entropy = -846.40840698 energy(sigma->0) = -846.40067640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4456132E-02 (-0.1169316E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6593115 magnetization
Broyden mixing:
rms(total) = 0.37091E-02 rms(broyden)= 0.37029E-02
rms(prec ) = 0.55959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6978
4.6942 2.7482 2.4899 1.0991 1.0991 1.0733 1.0733 0.9080 0.9080 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77780.21980877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42580466
PAW double counting = 82307.93005849 -81911.29409576
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5278.96831349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40126724 eV
energy without entropy = -846.41286311 energy(sigma->0) = -846.40513253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2279133E-02 (-0.3980753E-04)
number of electron 559.9999833 magnetization
augmentation part 41.6585174 magnetization
Broyden mixing:
rms(total) = 0.37749E-02 rms(broyden)= 0.37737E-02
rms(prec ) = 0.44685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
5.3043 2.8410 2.4737 1.0474 1.0474 1.2154 1.0352 1.0352 1.1358 0.9062
0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77784.63429644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42992036
PAW double counting = 82326.98706142 -81930.35377737
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5274.55754196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40354637 eV
energy without entropy = -846.41514224 energy(sigma->0) = -846.40741166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1080441E-02 (-0.2588640E-04)
number of electron 559.9999833 magnetization
augmentation part 41.6587331 magnetization
Broyden mixing:
rms(total) = 0.26713E-02 rms(broyden)= 0.26691E-02
rms(prec ) = 0.31288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
5.6275 2.8420 2.4564 1.0067 1.0067 1.2372 1.2372 1.3157 1.0577 1.0577
0.8401 0.8401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77785.90087620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42473792
PAW double counting = 82313.71377194 -81917.08124724
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5273.28610085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40462681 eV
energy without entropy = -846.41622268 energy(sigma->0) = -846.40849210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.6867326E-03 (-0.3392747E-05)
number of electron 559.9999833 magnetization
augmentation part 41.6589459 magnetization
Broyden mixing:
rms(total) = 0.13923E-02 rms(broyden)= 0.13920E-02
rms(prec ) = 0.17668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
6.7572 3.1556 2.5025 2.5025 0.9670 0.9670 1.1880 1.1880 1.0462 1.0462
0.9492 0.9492 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77786.57967834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42245984
PAW double counting = 82303.16266673 -81906.53076537
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5272.60508402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40531354 eV
energy without entropy = -846.41690942 energy(sigma->0) = -846.40917883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5814100E-03 (-0.4083405E-05)
number of electron 559.9999833 magnetization
augmentation part 41.6592484 magnetization
Broyden mixing:
rms(total) = 0.69254E-03 rms(broyden)= 0.69175E-03
rms(prec ) = 0.84696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8513
7.1180 3.3815 2.5842 2.4921 0.9871 0.9871 1.2170 1.2170 1.0211 1.0211
0.8607 0.8607 1.0851 1.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77787.31674131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42022870
PAW double counting = 82296.25337305 -81899.62217964
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5271.86566337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40589495 eV
energy without entropy = -846.41749083 energy(sigma->0) = -846.40976024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.1018306E-03 (-0.2912394E-05)
number of electron 559.9999833 magnetization
augmentation part 41.6590362 magnetization
Broyden mixing:
rms(total) = 0.64017E-03 rms(broyden)= 0.63912E-03
rms(prec ) = 0.71975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8110
7.3387 3.4941 2.8046 2.4784 1.2604 1.2604 0.9854 0.9854 1.1732 0.9204
0.9204 1.0597 0.9773 0.8406 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77787.45379338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42217455
PAW double counting = 82297.76590241 -81901.13458272
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5271.73078527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40599678 eV
energy without entropy = -846.41759266 energy(sigma->0) = -846.40986207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4159900E-04 (-0.3321886E-06)
number of electron 559.9999833 magnetization
augmentation part 41.6591475 magnetization
Broyden mixing:
rms(total) = 0.55611E-03 rms(broyden)= 0.55607E-03
rms(prec ) = 0.60511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
7.4583 3.7159 2.8136 2.4511 1.6330 1.2165 1.2165 0.9651 0.9651 1.0058
1.0058 1.0579 1.0579 0.8593 0.8646 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77787.50030915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42230017
PAW double counting = 82297.19070483 -81900.55832304
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5271.68549882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40603838 eV
energy without entropy = -846.41763426 energy(sigma->0) = -846.40990367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2348116E-04 (-0.2170837E-06)
number of electron 559.9999833 magnetization
augmentation part 41.6591946 magnetization
Broyden mixing:
rms(total) = 0.25767E-03 rms(broyden)= 0.25756E-03
rms(prec ) = 0.29228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
7.8193 4.6199 2.9270 2.5021 2.1790 0.9851 0.9851 1.2277 1.2277 0.9767
0.9767 1.0331 1.0331 1.0448 1.0179 0.8453 0.8453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77787.54075586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42267821
PAW double counting = 82299.25459870 -81902.62162551
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5271.64604502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40606186 eV
energy without entropy = -846.41765774 energy(sigma->0) = -846.40992716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1023991E-04 (-0.1624610E-06)
number of electron 559.9999833 magnetization
augmentation part 41.6591421 magnetization
Broyden mixing:
rms(total) = 0.11956E-03 rms(broyden)= 0.11939E-03
rms(prec ) = 0.13919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8791
7.8297 4.8010 2.8750 2.4774 2.3869 1.3340 1.3340 0.9822 0.9822 1.0877
1.0877 1.1417 0.9700 0.9700 1.0148 0.8524 0.8483 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77787.59605089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42360067
PAW double counting = 82299.82913782 -81903.19594241
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5271.59190491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40607210 eV
energy without entropy = -846.41766798 energy(sigma->0) = -846.40993739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2302171E-05 (-0.5924158E-07)
number of electron 559.9999833 magnetization
augmentation part 41.6591421 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45857.99632076
-Hartree energ DENC = -77787.61574512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42378521
PAW double counting = 82300.15239874 -81903.51932677
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5271.57227409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40607441 eV
energy without entropy = -846.41767028 energy(sigma->0) = -846.40993970
--------------------------------------------------------------------------------------------------------
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 -90.2921 2 -90.2889 3 -90.2063 4 -89.9486 5 -90.0530
6 -90.2133 7 -90.3802 8 -90.1781 9 -90.2339 10 -90.2354
11 -89.9209 12 -90.4212 13 -90.2009 14 -90.3093 15 -90.4416
16 -90.2707 17 -91.1930 18 -89.9622 19 -90.3786 20 -90.1851
21 -90.4788 22 -90.2322 23 -90.1654 24 -90.7582 25 -89.9410
26 -90.5608 27 -90.1792 28 -91.2174 29 -90.8277 30 -90.6548
31 -90.8712 32 -75.4370 33 -76.2921 34 -76.1423 35 -75.9901
36 -76.4509 37 -76.1074 38 -76.1358 39 -75.8442 40 -76.0543
41 -76.2177 42 -76.0633 43 -75.7032 44 -76.1823 45 -76.3122
46 -76.1839 47 -76.7801 48 -75.4655 49 -75.9729 50 -76.0954
51 -76.1118 52 -76.4184 53 -76.2116 54 -76.1504 55 -76.1813
56 -76.0421 57 -76.3091 58 -76.0430 59 -76.3384 60 -76.1130
61 -76.0670 62 -76.6089 63 -75.4656 64 -76.4885 65 -76.1248
66 -76.9383 67 -76.5026 68 -76.4192 69 -76.1097 70 -76.6200
71 -76.0654 72 -76.3619 73 -76.0496 74 -76.5602 75 -76.2611
76 -76.7518 77 -76.2773 78 -76.3254 79 -75.4908 80 -76.0990
81 -76.0817 82 -76.5511 83 -76.4849 84 -76.2331 85 -76.1516
86 -76.9504 87 -76.0415 88 -76.5349 89 -76.0318 90 -76.4969
91 -76.1713 92 -76.4376 93 -76.1801 94 -76.1588 95 -76.5982
96 -76.4689 97 -76.3734 98 -76.3570 99 -76.0222 100 -76.6804
101 -74.7908 102 -38.9247 103 -40.6609 104 -38.9605 105 -40.6142
106 -38.9379 107 -40.7079 108 -38.9660 109 -40.6872 110 -40.4196
111 -40.3337 112 -40.5830 113 -40.2263 114 -40.1090 115 -40.9045
116 -38.6071 117 -38.4832
E-fermi : -1.2885 XC(G=0): -6.1468 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -2.9671 2.00000
266 -2.9585 2.00000
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270 -2.8315 2.00000
271 -2.7928 2.00000
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275 -2.6238 2.00000
276 -2.5569 2.00000
277 -2.4972 2.00000
278 -2.4523 2.00000
279 -2.4207 2.00000
280 -1.4570 2.00017
281 2.4676 -0.00000
282 3.1318 -0.00000
283 3.5276 -0.00000
284 3.7747 -0.00000
285 4.3239 0.00000
286 4.4638 0.00000
287 4.4946 0.00000
288 4.5294 0.00000
289 4.5627 0.00000
290 4.7379 0.00000
291 4.8219 0.00000
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293 5.1647 0.00000
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295 5.2394 0.00000
296 5.2986 0.00000
297 5.3393 0.00000
298 5.3744 0.00000
299 5.4311 0.00000
300 5.4634 0.00000
301 5.5835 0.00000
302 5.6313 0.00000
303 5.6841 0.00000
304 5.7222 0.00000
305 5.8236 0.00000
306 5.8598 0.00000
307 5.9214 0.00000
308 6.0088 0.00000
309 6.0280 0.00000
310 6.0932 0.00000
311 6.2011 0.00000
312 6.2226 0.00000
313 6.2352 0.00000
314 6.2442 0.00000
315 6.3179 0.00000
316 6.3541 0.00000
317 6.3661 0.00000
318 6.3949 0.00000
319 6.4231 0.00000
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322 6.5497 0.00000
323 6.5867 0.00000
324 6.6097 0.00000
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331 6.8093 0.00000
332 6.8356 0.00000
333 6.8756 0.00000
334 6.8853 0.00000
335 6.9047 0.00000
336 6.9280 0.00000
337 6.9626 0.00000
338 7.0017 0.00000
339 7.0863 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9069 2.00000
3 -21.8001 2.00000
4 -21.7590 2.00000
5 -21.6861 2.00000
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339 7.0582 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.208 26.804 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.804 37.409 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.004 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.076 -0.081 -0.007 -0.033
-7.078 3.882 -0.118 -0.010 -0.042 0.047 0.004 0.019
0.200 -0.118 5.980 0.059 -0.119 -1.968 -0.015 0.046
0.015 -0.010 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
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-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 57450.44639 57433.76134-69026.39995 -47.52192 396.82543 -157.42938
Hartree 67410.10005 67132.13411-56754.54084 11.89425 437.70266 -101.64822
E(xc) -2610.43430 -2609.02561 -2610.50040 0.60738 -0.11506 -0.46194
Local ************************117877.85085 45.34802 -853.22057 223.80580
n-local -800.99284 -794.67360 -781.11530 -10.10229 -5.31288 1.54640
augment 335.33885 331.99655 329.70111 0.71238 1.77434 1.97663
Kinetic 10528.93057 10476.77305 10438.40432 9.69022 26.46792 27.98972
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4874628 -24.3096442 -43.0030191 10.6280468 4.1218293 -4.2209863
in kB -15.4761654 -17.5088179 -30.9725649 7.6547618 2.9687131 -3.0401301
external PRESSURE = -21.3191827 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.431E+02 0.618E+01 -.927E+03 0.205E+02 -.144E+02 0.953E+03 0.218E+02 0.892E+01 -.257E+02 -.101E-03 0.174E-03 0.821E-03
0.116E+03 -.111E+03 -.730E+03 -.144E+03 0.128E+03 0.762E+03 0.298E+02 -.173E+02 -.332E+02 -.568E-03 0.384E-03 0.773E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.932E-05 -.224E-04 -.279E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.556E-05 -.333E-04 -.643E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.229E-04 0.111E-04 -.114E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.563E-06 0.350E-04 -.110E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.309E-05 -.228E-04 -.111E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.129E-05 -.438E-04 -.252E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.174E-04 -.653E-06 0.999E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.657E-05 0.440E-04 -.600E-04
-.325E+02 0.386E+02 -.272E+02 0.381E+02 -.417E+02 0.228E+02 -.565E+01 0.302E+01 0.446E+01 -.152E-04 -.189E-04 0.433E-04
0.455E+02 0.547E+02 -.958E+02 -.513E+02 -.594E+02 0.924E+02 0.579E+01 0.466E+01 0.339E+01 0.115E-05 -.487E-04 0.711E-04
0.474E+02 -.751E+02 -.145E+03 -.523E+02 0.816E+02 0.145E+03 0.495E+01 -.654E+01 0.524E+00 -.266E-04 -.572E-04 0.104E-03
-.250E+02 0.749E+02 -.162E+03 0.275E+02 -.826E+02 0.163E+03 -.244E+01 0.776E+01 -.471E+00 0.218E-04 -.160E-04 0.192E-03
0.339E+02 -.463E+01 -.197E+03 -.385E+02 0.214E+01 0.203E+03 0.466E+01 0.244E+01 -.643E+01 -.225E-04 0.304E-04 0.244E-03
-.907E+02 -.108E+02 -.157E+03 0.987E+02 0.122E+02 0.158E+03 -.813E+01 -.113E+01 -.124E+01 -.305E-05 0.451E-04 0.841E-04
-.507E+02 0.224E+02 -.132E+03 0.563E+02 -.255E+02 0.134E+03 -.640E+01 0.368E+01 -.809E+00 -.115E-03 0.594E-04 0.985E-04
0.253E+02 -.312E+02 -.691E+02 -.263E+02 0.316E+02 0.624E+02 0.594E+00 -.259E+00 0.752E+01 -.603E-04 0.614E-04 0.199E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.456E+02 0.926E+02 0.622E-12 0.654E-12 0.810E-12 0.134E+03 0.456E+02 -.926E+02 -.580E-03 0.500E-03 0.202E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.012981 0.071853 0.070278
3.63426 1.19171 7.19257 -0.080526 -0.054777 -0.071577
2.94566 0.85519 14.25754 0.063940 0.000707 0.037019
0.97123 3.85722 3.50329 -0.012199 -0.028338 -0.022288
0.90298 3.70573 10.83359 -0.078933 0.502552 -0.579536
3.41744 3.59745 5.35298 -0.004949 0.008191 -0.078180
3.35571 3.37791 12.56990 0.000508 -0.076731 -0.071591
1.24822 6.13428 8.94548 -0.103901 -0.233228 0.222329
3.69168 6.06675 7.18110 -0.035124 0.005459 0.036647
3.24422 5.75082 14.49842 0.315645 -0.118387 0.275168
1.09875 8.71490 3.43082 -0.002854 -0.011602 -0.037743
0.85291 8.51974 10.85694 0.369005 -0.135877 -0.025705
3.49687 8.47842 5.34982 -0.012982 -0.032850 -0.083573
3.36263 8.16948 12.63248 0.016919 0.010731 0.013063
6.08082 1.67149 9.05690 0.014633 -0.053488 -0.215369
8.46497 0.94761 7.21716 0.076044 -0.025513 -0.109044
7.93389 1.18303 14.44728 -0.128856 -0.004124 0.049718
5.80672 3.57953 3.47663 0.042467 -0.016026 -0.010910
5.83939 4.12208 10.79654 -0.348889 0.847917 -0.253131
8.24510 3.37049 5.37307 0.016637 0.057556 -0.082191
8.15984 3.43707 12.55204 0.099801 0.007820 0.007124
6.15272 6.59847 9.01979 -0.062956 -0.082500 0.111581
8.52731 5.87548 7.14392 0.061456 0.015768 0.020122
7.96689 6.39164 15.24294 0.285378 0.194891 -0.067586
5.87792 8.45681 3.45466 0.041007 -0.006464 -0.001687
5.74215 8.99612 10.84903 0.286826 -0.634264 0.532646
8.34349 8.26946 5.30158 -0.001145 0.011609 -0.105236
8.19061 8.34128 12.75558 0.064060 -0.025849 0.021131
9.40652 3.76678 15.24786 0.092513 0.037784 -0.041169
5.28909 2.10159 15.21685 -0.061559 -0.286909 -0.298619
5.62394 4.96166 16.38120 -1.222956 0.097147 -1.303025
0.68906 0.15158 2.41805 -0.011340 -0.016629 0.019227
0.78567 0.28331 10.26951 -0.120970 0.003324 -0.065569
2.92915 2.34931 6.28508 0.005160 0.009296 0.032822
2.93492 1.81695 12.93272 -0.024631 0.013834 -0.023912
1.49618 2.62137 2.51760 0.004629 0.038112 0.009707
1.51343 2.69829 9.71899 -0.027373 -0.157638 -0.071669
4.06631 4.77389 6.27283 0.020736 -0.070462 -0.009530
3.48611 4.25557 13.93978 0.097342 -0.140899 0.002831
4.52441 3.01355 4.30959 0.032868 -0.021551 0.011018
4.36128 3.65678 11.25752 -0.542757 -0.666652 1.278562
2.16173 4.24702 4.55125 -0.041427 0.021250 0.017960
1.92288 3.96510 12.03230 0.049776 -0.014016 -0.020486
2.59657 0.68791 8.34404 0.026083 -0.004830 -0.018312
1.47244 0.68948 14.93517 -0.013056 0.013274 -0.036461
0.12807 1.41329 7.87155 -0.037984 0.027479 -0.028158
8.73664 2.24390 15.42398 -0.058090 0.005980 0.029830
0.48642 5.07362 2.56712 -0.005358 -0.016165 0.022747
0.68239 5.13945 10.10047 -0.276910 0.170031 -0.471076
2.99592 7.23511 6.28094 -0.015124 0.048847 -0.007221
3.69113 6.70085 13.23008 0.272006 -0.008011 0.179977
1.60715 7.43449 2.49554 0.003553 0.001864 0.020900
1.39514 7.58721 9.65202 -0.029598 0.134502 0.054926
4.10124 9.67208 6.28252 0.019955 -0.027641 0.022333
3.66231 9.20056 13.85362 0.000334 0.003635 -0.018946
4.63566 7.89038 4.34491 0.013637 0.003236 0.030977
4.27747 8.48321 11.32740 0.116083 -0.044872 -0.031809
2.26703 9.11407 4.49902 -0.018298 0.024799 0.031700
1.81283 8.41816 12.17457 0.062444 -0.088054 -0.036561
2.69151 5.62938 8.39388 0.062026 0.023130 -0.068154
0.27148 6.26216 7.65740 -0.011240 0.065441 -0.075651
8.99908 5.23945 15.91949 -0.199439 0.017967 -0.035197
5.42859 9.62889 2.44543 0.010768 -0.012053 0.012212
5.59987 0.78541 10.34024 0.076939 -0.049735 0.237726
7.95691 1.90265 6.00586 -0.028169 0.025264 0.038917
7.64528 1.95279 13.02612 0.038407 0.033592 -0.007826
6.33020 2.31104 2.53359 -0.014475 0.024439 0.007756
6.41125 3.16724 9.60722 0.088337 -0.048986 0.199358
8.55761 4.33848 6.64003 -0.013161 -0.087008 -0.032421
8.98470 4.17234 13.72463 -0.001658 0.008508 0.021912
9.49345 3.21236 4.35201 0.050698 -0.031165 0.001086
9.21417 3.18482 11.40914 1.027136 -0.323330 -1.699854
6.97112 3.95283 4.55476 -0.043717 0.013947 0.013511
6.86917 4.24510 12.05188 0.056395 0.002215 0.018904
7.38561 0.95345 8.42688 -0.090879 0.026162 0.081463
6.50834 0.94489 15.24550 -0.102431 0.239023 0.007182
4.94423 1.81539 7.91366 0.077545 0.017406 0.087423
3.82958 1.45277 15.51160 0.109537 0.045543 -0.041536
5.39188 4.76836 2.47371 -0.007685 -0.003219 -0.009196
5.71996 5.64559 10.25988 -0.185686 0.064664 -0.337888
8.04192 6.78240 5.88734 -0.033905 0.040329 0.004429
8.16109 6.99960 13.71057 0.088466 -0.002753 0.041750
6.37031 7.17392 2.51569 0.011827 0.018478 0.013619
6.31022 8.09821 9.62411 -0.004571 0.123478 -0.044908
8.65981 9.20799 6.59356 0.010675 -0.025441 0.020300
8.64058 9.53186 13.90573 0.038226 -0.010256 -0.020961
9.59077 8.13619 4.28109 0.062511 -0.027127 0.018687
9.11864 8.07752 11.38299 -0.774076 0.398204 1.682589
7.07350 8.86620 4.48648 -0.053233 0.039160 -0.001007
6.74500 8.83339 12.16286 0.060872 -0.010100 0.016123
7.55532 6.06459 8.42570 -0.020786 -0.007509 -0.002842
6.52660 5.63592 15.21681 0.571037 0.135159 -0.301222
5.06044 6.64361 7.82687 0.009073 0.021707 -0.044102
4.14615 5.72240 15.92357 0.643217 -0.321646 0.473815
5.49532 3.35116 16.20882 0.049541 -0.409537 -0.105680
5.27232 2.60074 13.63850 0.033880 -0.086287 0.025295
8.07819 7.58653 16.36797 -0.145588 -0.128253 -0.132425
1.18194 3.56807 15.77637 0.026656 -0.041184 -0.006959
1.71589 6.27075 14.73976 0.205584 0.099019 0.288107
6.33811 5.00848 17.85389 -0.743898 0.651076 0.288195
3.82509 6.53035 18.54309 1.071072 -0.529860 -0.738080
0.99677 1.09538 2.51430 0.003008 -0.016127 -0.012937
1.93781 2.90544 1.70088 0.007452 -0.015485 -0.004136
0.92650 5.96792 2.56807 0.009802 0.010574 -0.010924
2.03831 7.68318 1.66149 0.000436 -0.015867 0.004291
5.76374 0.82128 2.53251 0.002995 -0.015299 -0.027586
6.70644 2.57656 1.67841 -0.000176 -0.011787 0.003050
5.76637 5.69054 2.53888 0.013310 0.017786 -0.011113
6.75992 7.42664 1.66255 0.003567 -0.019541 0.004511
5.99543 2.20886 13.09909 -0.029631 -0.022429 -0.002728
0.79395 0.13324 14.50689 -0.057830 -0.033656 -0.009346
7.48025 8.35059 16.27539 0.080826 -0.077556 0.013256
1.45384 2.62787 15.81859 0.017306 0.001346 0.001153
1.18922 5.96815 15.49928 0.105499 -0.051109 0.175774
7.29374 5.14977 17.96687 -0.140242 0.252808 -0.166703
4.68856 6.02974 18.61947 -0.813201 0.583521 0.513809
3.77088 6.55405 17.54705 -0.412624 0.149259 0.770710
-----------------------------------------------------------------------------------
total drift: 0.090914 0.065264 0.006171
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4060744065 eV
energy without entropy= -846.4176702785 energy(sigma->0) = -846.40993970
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.951 0.479 2.048
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.940 0.463 2.021
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.937
29 0.624 0.957 0.474 2.056
30 0.626 0.972 0.490 2.089
31 0.616 0.943 0.471 2.030
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 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 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 2.999 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 2.996 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 2.947 0.007 4.195
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
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 2.972 0.005 4.206
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 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.242 2.989 0.007 4.238
93 1.231 3.007 0.005 4.242
94 1.233 2.939 0.005 4.177
95 1.232 3.004 0.005 4.241
96 1.245 2.982 0.010 4.237
97 1.244 2.949 0.011 4.204
98 1.246 2.958 0.011 4.214
99 1.243 2.962 0.010 4.215
100 1.235 2.970 0.010 4.215
101 1.256 2.903 0.015 4.173
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.151 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 0.149 0.006 0.000 0.155
116 0.150 0.005 0.000 0.155
117 0.149 0.005 0.000 0.155
--------------------------------------------------
tot 108.11 239.21 16.08 363.40
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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): 1047.556
User time (sec): 856.847
System time (sec): 190.709
Elapsed time (sec): 1048.818
Maximum memory used (kb): 944452.
Average memory used (kb): N/A
Minor page faults: 294755
Major page faults: 0
Voluntary context switches: 24236