iterations/neb0_image03_iter6_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 21:12:27
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 0.303 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 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 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 0.327 0.591 0.617- 39 1.62 51 1.65 99 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 59 1.63 88 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.839 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.656 0.651- 92 1.62 97 1.64 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.855 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.544 0.216 0.649- 95 1.60 78 1.62 96 1.65 76 1.67
31 0.575 0.508 0.698- 92 1.59 95 1.63 100 1.66 94 1.86
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 0.300 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 0.436 0.595- 10 1.62 7 1.63
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.68
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.070 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.658- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 0.688 0.563- 14 1.61 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 0.945 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- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.519- 12 1.63 14 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.921 0.537 0.679- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 17 1.64 21 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.923 0.427 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 0.435 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.152 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 0.837 0.717 0.585- 28 1.65 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
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 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.579 0.651- 31 1.59 24 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.413 0.596 0.678- 10 1.67 31 1.86
95 0.570 0.341 0.692- 30 1.60 31 1.63
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.168 0.644 0.628- 114 0.97 10 1.65
100 0.649 0.517 0.761- 115 0.99 31 1.66
101 0.388 0.674 0.788- 117 1.09 116 1.18
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 0.226 0.559- 96 0.98
111 0.082 0.013 0.619- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.149 0.270 0.676- 98 0.98
114 0.124 0.611 0.663- 99 0.97
115 0.746 0.529 0.772- 100 0.99
116 0.486 0.618 0.806- 101 1.18
117 0.347 0.696 0.746- 101 1.09
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
0.303203220 0.088171170 0.608796610
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344394090 0.346195080 0.536441680
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.326644670 0.591062930 0.616897520
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345037500 0.839139100 0.539081120
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814086840 0.121056530 0.616658990
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837860940 0.352691640 0.535922600
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.817099130 0.655907950 0.650583180
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840640020 0.855194830 0.544617160
0.965109710 0.386308740 0.651012080
0.543647170 0.216153200 0.649122810
0.575331540 0.507542820 0.697779640
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300028200 0.186498570 0.552185180
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358306140 0.436475110 0.594513300
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197724550 0.406947000 0.513334560
0.266469850 0.070596270 0.356161400
0.151990360 0.069718530 0.637666570
0.013143400 0.145037230 0.335993460
0.897210190 0.229336340 0.658406930
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378175170 0.688092510 0.563390630
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376367800 0.944659910 0.591345460
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186053740 0.863610830 0.519465470
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.920790640 0.536714820 0.679073030
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784673920 0.200426170 0.556119530
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922840030 0.427385840 0.585903610
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705231510 0.435317340 0.514439290
0.757940430 0.097847130 0.359697430
0.667801260 0.098563300 0.650756790
0.507396410 0.186302410 0.337791170
0.394034520 0.151632900 0.662024800
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837387390 0.717479080 0.585404570
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886662800 0.977744770 0.593638570
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692552840 0.906129040 0.519131970
0.775356140 0.622372230 0.359647080
0.669668370 0.578794290 0.650902190
0.519321740 0.681792840 0.334086530
0.412859980 0.596306290 0.678452480
0.569762440 0.341173100 0.692320260
0.540552390 0.265702450 0.581962900
0.828014880 0.777733490 0.698382340
0.120763650 0.366651060 0.673817270
0.168153320 0.644173380 0.627883120
0.649017000 0.516987750 0.761385350
0.388381770 0.674125010 0.788185370
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
0.614780550 0.225789400 0.558909540
0.081973730 0.012932120 0.619397810
0.767042180 0.856079820 0.694416310
0.149369180 0.270409550 0.675645840
0.124293850 0.611190650 0.662671290
0.746350260 0.529304110 0.771669790
0.485808380 0.617648300 0.806166500
0.347414290 0.695890080 0.746081800
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
0.30320322 0.08817117 0.60879661
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34439409 0.34619508 0.53644168
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32664467 0.59106293 0.61689752
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34503750 0.83913910 0.53908112
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81408684 0.12105653 0.61665899
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83786094 0.35269164 0.53592260
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81709913 0.65590795 0.65058318
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84064002 0.85519483 0.54461716
0.96510971 0.38630874 0.65101208
0.54364717 0.21615320 0.64912281
0.57533154 0.50754282 0.69777964
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30002820 0.18649857 0.55218518
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35830614 0.43647511 0.59451330
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19772455 0.40694700 0.51333456
0.26646985 0.07059627 0.35616140
0.15199036 0.06971853 0.63766657
0.01314340 0.14503723 0.33599346
0.89721019 0.22933634 0.65840693
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37817517 0.68809251 0.56339063
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37636780 0.94465991 0.59134546
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18605374 0.86361083 0.51946547
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92079064 0.53671482 0.67907303
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78467392 0.20042617 0.55611953
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92284003 0.42738584 0.58590361
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70523151 0.43531734 0.51443929
0.75794043 0.09784713 0.35969743
0.66780126 0.09856330 0.65075679
0.50739641 0.18630241 0.33779117
0.39403452 0.15163290 0.66202480
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83738739 0.71747908 0.58540457
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88666280 0.97774477 0.59363857
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69255284 0.90612904 0.51913197
0.77535614 0.62237223 0.35964708
0.66966837 0.57879429 0.65090219
0.51932174 0.68179284 0.33408653
0.41285998 0.59630629 0.67845248
0.56976244 0.34117310 0.69232026
0.54055239 0.26570245 0.58196290
0.82801488 0.77773349 0.69838234
0.12076365 0.36665106 0.67381727
0.16815332 0.64417338 0.62788312
0.64901700 0.51698775 0.76138535
0.38838177 0.67412501 0.78818537
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
0.61478055 0.22578940 0.55890954
0.08197373 0.01293212 0.61939781
0.76704218 0.85607982 0.69441631
0.14936918 0.27040955 0.67564584
0.12429385 0.61119065 0.66267129
0.74635026 0.52930411 0.77166979
0.48580838 0.61764830 0.80616650
0.34741429 0.69589008 0.74608180
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95450920 0.85916810 14.26269216
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35588622 3.37343564 12.56758402
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.18293019 5.75950633 14.45247769
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36215581 8.17683991 12.62941997
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93272268 1.17961357 14.44688949
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16438511 3.43674020 12.55542318
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.96207539 6.39137696 15.24165455
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19146536 8.33329209 12.75911655
9.40433785 3.76431598 15.25170269
5.29747199 2.10626595 15.20744147
5.60621463 4.94565965 16.34735812
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92357079 1.81730175 12.93641770
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49144969 4.25315314 13.92806735
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92669129 3.96542179 12.02623780
2.59656749 0.68791265 8.34403531
1.48104270 0.67935967 14.93904835
0.12807350 1.41328918 7.87154726
8.74270320 2.23472668 15.42494687
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68505987 6.70499361 13.19893539
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66744828 9.20506845 13.85385221
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81296718 8.41530028 12.16987080
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.97247865 5.22992095 15.90910564
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64611377 1.95301674 13.02859039
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99244856 4.16458439 13.72636229
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87200151 4.24187146 12.05211907
7.38561409 0.95345375 8.42687629
6.50726917 0.96043234 15.24572183
4.94423299 1.81539030 7.91366344
3.83959845 1.47755950 15.50970517
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15977069 6.99134575 13.71467094
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63992606 9.52745792 13.90757445
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74845649 8.82961133 12.16205767
7.55531834 6.06459417 8.42569670
6.52546289 5.63995678 15.24912822
5.06043722 6.64360761 7.82687232
4.02303976 5.81059931 15.89456760
5.55194754 3.32449986 16.21945751
5.26731546 2.58908970 13.63404059
8.06844196 7.57848400 16.36147798
1.17675965 3.57276526 15.78597538
1.63853976 6.27703155 14.70984481
6.32422933 5.03769407 17.83749234
3.78451625 6.56888982 18.46535463
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
5.99061841 2.20016417 13.09395385
0.79877826 0.12601472 14.51105369
7.47430446 8.34191571 16.26856310
1.45550109 2.63495719 15.82881453
1.21115905 5.95563727 15.52485093
7.27267577 5.15770863 18.07843291
4.73387231 6.01856268 18.88661079
3.38531601 6.78097562 17.47896566
--------------------------------------------------------------------------------------------------------
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 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4224503E+04 (-0.2385262E+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 = 45906.66484753
-Hartree energ DENC = -76028.12599611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.02429031
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00109949
eigenvalues EBANDS = -1926.11852858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.50343006 eV
energy without entropy = 4224.50452955 energy(sigma->0) = 4224.50379656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4650232E+04 (-0.4552657E+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 = 45906.66484753
-Hartree energ DENC = -76028.12599611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.02429031
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01327105
eigenvalues EBANDS = -6576.36477247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.72844329 eV
energy without entropy = -425.74171434 energy(sigma->0) = -425.73286697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5150132E+03 (-0.5126885E+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 = 45906.66484753
-Hartree energ DENC = -76028.12599611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.02429031
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160464
eigenvalues EBANDS = -7091.37629886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.74163609 eV
energy without entropy = -940.75324073 energy(sigma->0) = -940.74550430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1243530E+02 (-0.1238755E+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 = 45906.66484753
-Hartree energ DENC = -76028.12599611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.02429031
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160033
eigenvalues EBANDS = -7103.81159106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.17693260 eV
energy without entropy = -953.18853293 energy(sigma->0) = -953.18079938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4117759E+00 (-0.4112364E+00)
number of electron 559.9999631 magnetization
augmentation part 51.8632565 magnetization
Broyden mixing:
rms(total) = 0.81195E+01 rms(broyden)= 0.81139E+01
rms(prec ) = 0.84321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -76028.12599611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.02429031
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160009
eigenvalues EBANDS = -7104.22336672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.58870850 eV
energy without entropy = -953.60030859 energy(sigma->0) = -953.59257519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081913E+03 (-0.4723937E+02)
number of electron 559.9999694 magnetization
augmentation part 42.1878529 magnetization
Broyden mixing:
rms(total) = 0.37602E+01 rms(broyden)= 0.37578E+01
rms(prec ) = 0.37930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
1.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77335.12700410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.88771760
PAW double counting = 45858.22366875 -45461.57801818
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -5749.19740992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.39743124 eV
energy without entropy = -845.40902733 energy(sigma->0) = -845.40129661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4873212E+00 (-0.1430829E+01)
number of electron 559.9999697 magnetization
augmentation part 41.5279220 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14902E+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 = 45906.66484753
-Hartree energ DENC = -77540.61955130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.71423583
PAW double counting = 65368.21300440 -64971.19584670
entropy T*S EENTRO = 0.01159660
eigenvalues EBANDS = -5554.41556744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.91011009 eV
energy without entropy = -844.92170669 energy(sigma->0) = -844.91397562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3346450E+00 (-0.9569933E-01)
number of electron 559.9999696 magnetization
augmentation part 41.7342645 magnetization
Broyden mixing:
rms(total) = 0.59406E+00 rms(broyden)= 0.59405E+00
rms(prec ) = 0.61146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
1.0864 1.0864 2.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77639.73535968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.68275352
PAW double counting = 75415.26087571 -75018.30998398
entropy T*S EENTRO = 0.01159670
eigenvalues EBANDS = -5458.86736590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57546511 eV
energy without entropy = -844.58706180 energy(sigma->0) = -844.57933067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4143046E-01 (-0.4185806E-01)
number of electron 559.9999696 magnetization
augmentation part 41.6611587 magnetization
Broyden mixing:
rms(total) = 0.87176E-01 rms(broyden)= 0.87132E-01
rms(prec ) = 0.97916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.5171 1.0359 1.0359 1.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77765.49707305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.52841130
PAW double counting = 83259.91239450 -82863.53181454
entropy T*S EENTRO = 0.01159681
eigenvalues EBANDS = -5338.33956820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.53403465 eV
energy without entropy = -844.54563146 energy(sigma->0) = -844.53790025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5376622E-02 (-0.6846111E-02)
number of electron 559.9999696 magnetization
augmentation part 41.6210730 magnetization
Broyden mixing:
rms(total) = 0.58607E-01 rms(broyden)= 0.58579E-01
rms(prec ) = 0.67354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
2.5509 1.6887 1.0286 1.0286 0.6615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77788.71592885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.04103425
PAW double counting = 82778.56958970 -82382.15184736
entropy T*S EENTRO = 0.01159688
eigenvalues EBANDS = -5315.67587441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.53941127 eV
energy without entropy = -844.55100815 energy(sigma->0) = -844.54327690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.9837326E-03 (-0.6892686E-03)
number of electron 559.9999696 magnetization
augmentation part 41.6327811 magnetization
Broyden mixing:
rms(total) = 0.32452E-01 rms(broyden)= 0.32449E-01
rms(prec ) = 0.41910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.5060 2.2809 1.0180 1.0180 1.0219 1.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77800.72096530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16404019
PAW double counting = 82565.82385087 -82169.32637913
entropy T*S EENTRO = 0.01159691
eigenvalues EBANDS = -5303.87258960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.53842753 eV
energy without entropy = -844.55002445 energy(sigma->0) = -844.54229317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2880666E-03 (-0.7201621E-03)
number of electron 559.9999696 magnetization
augmentation part 41.6340307 magnetization
Broyden mixing:
rms(total) = 0.11653E-01 rms(broyden)= 0.11641E-01
rms(prec ) = 0.21218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
2.9667 2.5181 1.1464 1.1464 0.8892 0.9457 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77818.52440996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.30466914
PAW double counting = 82258.37006068 -81861.80655485
entropy T*S EENTRO = 0.01159700
eigenvalues EBANDS = -5286.27609612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.53871560 eV
energy without entropy = -844.55031260 energy(sigma->0) = -844.54258127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2542001E-02 (-0.4381717E-03)
number of electron 559.9999696 magnetization
augmentation part 41.6384096 magnetization
Broyden mixing:
rms(total) = 0.13236E-01 rms(broyden)= 0.13230E-01
rms(prec ) = 0.17655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
3.1284 2.5428 1.1875 1.1875 1.1471 1.1471 0.8796 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77832.00044797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38221909
PAW double counting = 82167.83142429 -81771.22383839
entropy T*S EENTRO = 0.01159705
eigenvalues EBANDS = -5272.92423020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54125760 eV
energy without entropy = -844.55285466 energy(sigma->0) = -844.54512329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3860041E-02 (-0.2900958E-03)
number of electron 559.9999696 magnetization
augmentation part 41.6374026 magnetization
Broyden mixing:
rms(total) = 0.90101E-02 rms(broyden)= 0.90010E-02
rms(prec ) = 0.12016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
3.6492 2.4094 2.4094 1.1691 1.1691 0.8870 1.0164 1.0308 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77840.27192029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41102805
PAW double counting = 82221.67604785 -81825.06984398
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -5264.68404487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.54511764 eV
energy without entropy = -844.55671473 energy(sigma->0) = -844.54898334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5007452E-02 (-0.1465157E-03)
number of electron 559.9999696 magnetization
augmentation part 41.6357763 magnetization
Broyden mixing:
rms(total) = 0.42617E-02 rms(broyden)= 0.42550E-02
rms(prec ) = 0.56914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
4.8493 2.7579 2.4689 1.0932 1.0932 1.0929 1.0929 0.9315 0.9315 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77849.93323351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44454933
PAW double counting = 82317.43688555 -81920.83791105
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -5255.05403108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55012510 eV
energy without entropy = -844.56172224 energy(sigma->0) = -844.55399081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1823174E-02 (-0.3862971E-04)
number of electron 559.9999696 magnetization
augmentation part 41.6346736 magnetization
Broyden mixing:
rms(total) = 0.35603E-02 rms(broyden)= 0.35589E-02
rms(prec ) = 0.42470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6971
5.2723 2.7966 2.4588 1.1334 1.1334 1.0454 1.0454 0.8448 0.9749 0.9817
0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77853.36492109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44755332
PAW double counting = 82321.09144476 -81924.49579384
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -5251.62384708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55194827 eV
energy without entropy = -844.56354542 energy(sigma->0) = -844.55581398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9271099E-03 (-0.1737151E-04)
number of electron 559.9999696 magnetization
augmentation part 41.6347475 magnetization
Broyden mixing:
rms(total) = 0.23767E-02 rms(broyden)= 0.23751E-02
rms(prec ) = 0.28825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7445
5.7585 2.8040 2.4505 1.4446 1.4446 1.1918 1.0579 1.0579 0.8941 0.8941
0.9681 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77854.37841616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44442391
PAW double counting = 82311.51473399 -81914.91938482
entropy T*S EENTRO = 0.01159714
eigenvalues EBANDS = -5250.60784795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55287538 eV
energy without entropy = -844.56447252 energy(sigma->0) = -844.55674109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.7932039E-03 (-0.3010251E-05)
number of electron 559.9999696 magnetization
augmentation part 41.6350357 magnetization
Broyden mixing:
rms(total) = 0.14054E-02 rms(broyden)= 0.14051E-02
rms(prec ) = 0.17734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8608
6.8404 3.2382 2.5263 2.4008 1.1772 1.1772 1.0213 1.0213 1.0183 1.0183
0.8647 0.9434 0.9434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77855.11872712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44065480
PAW double counting = 82302.88297362 -81906.28781047
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -5249.86437509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55366858 eV
energy without entropy = -844.56526573 energy(sigma->0) = -844.55753430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.5584142E-03 (-0.3451696E-05)
number of electron 559.9999696 magnetization
augmentation part 41.6352842 magnetization
Broyden mixing:
rms(total) = 0.80025E-03 rms(broyden)= 0.79977E-03
rms(prec ) = 0.94906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8566
7.1317 3.3212 2.5997 2.4529 1.2874 1.2874 0.9731 0.9731 0.8656 0.8656
1.0367 1.0367 1.0806 1.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77855.79462448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.43824718
PAW double counting = 82297.02776146 -81900.43336627
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -5249.18586055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55422700 eV
energy without entropy = -844.56582414 energy(sigma->0) = -844.55809271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.1060234E-03 (-0.4061893E-05)
number of electron 559.9999696 magnetization
augmentation part 41.6351018 magnetization
Broyden mixing:
rms(total) = 0.76532E-03 rms(broyden)= 0.76393E-03
rms(prec ) = 0.84239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8015
7.2795 3.4287 2.7302 2.4545 1.2924 1.2924 0.9723 0.9723 1.1123 1.1123
0.9330 0.9330 0.8898 0.8097 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77855.92046670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44092998
PAW double counting = 82296.91657307 -81900.32190747
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -5249.06307756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55433302 eV
energy without entropy = -844.56593017 energy(sigma->0) = -844.55819874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3631280E-04 (-0.4179932E-06)
number of electron 559.9999696 magnetization
augmentation part 41.6352040 magnetization
Broyden mixing:
rms(total) = 0.58905E-03 rms(broyden)= 0.58901E-03
rms(prec ) = 0.64114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8097
7.3659 3.5785 2.7891 2.4286 1.4346 1.4346 1.2827 1.0740 1.0740 0.8504
0.9029 0.9029 0.9528 0.9528 0.9657 0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77855.94855014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44072606
PAW double counting = 82296.77282093 -81900.17739475
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -5249.03558710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55436933 eV
energy without entropy = -844.56596648 energy(sigma->0) = -844.55823505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2611955E-04 (-0.3027450E-06)
number of electron 559.9999696 magnetization
augmentation part 41.6352216 magnetization
Broyden mixing:
rms(total) = 0.24365E-03 rms(broyden)= 0.24344E-03
rms(prec ) = 0.28023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
7.8895 4.5956 2.8811 2.4801 2.0566 1.3291 1.3291 0.9932 0.9932 0.9536
0.9536 0.9746 0.9746 1.0034 1.0034 0.8717 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77855.98347869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44126314
PAW double counting = 82297.84995792 -81901.25405540
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -5249.00169809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55439545 eV
energy without entropy = -844.56599261 energy(sigma->0) = -844.55826117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1072168E-04 (-0.1349941E-06)
number of electron 559.9999696 magnetization
augmentation part 41.6352263 magnetization
Broyden mixing:
rms(total) = 0.12937E-03 rms(broyden)= 0.12923E-03
rms(prec ) = 0.15035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8971
7.9311 4.8003 2.8941 2.5025 2.4033 1.3944 1.3944 1.0124 1.0124 1.0056
1.0056 1.0349 1.0349 1.0468 1.0468 0.8540 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77856.03196551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44152474
PAW double counting = 82298.03059295 -81901.43446775
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -5248.95370628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55440617 eV
energy without entropy = -844.56600333 energy(sigma->0) = -844.55827189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.3382898E-05 (-0.5758266E-07)
number of electron 559.9999696 magnetization
augmentation part 41.6352263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.66484753
-Hartree energ DENC = -77856.05621600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44200559
PAW double counting = 82298.68114564 -81902.08514678
entropy T*S EENTRO = 0.01159715
eigenvalues EBANDS = -5248.92981367
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55440956 eV
energy without entropy = -844.56600671 energy(sigma->0) = -844.55827528
--------------------------------------------------------------------------------------------------------
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 -90.2684 2 -90.2793 3 -90.1980 4 -89.9607 5 -90.0173
6 -90.2148 7 -90.3264 8 -90.1524 9 -90.2230 10 -90.0142
11 -89.9328 12 -90.3774 13 -90.2020 14 -90.2352 15 -90.4234
16 -90.2603 17 -91.1478 18 -89.9768 19 -90.3553 20 -90.1862
21 -90.4335 22 -90.2124 23 -90.1547 24 -90.6714 25 -89.9550
26 -90.5357 27 -90.1804 28 -91.1990 29 -90.7539 30 -90.5958
31 -90.9983 32 -75.4530 33 -76.2600 34 -76.1379 35 -75.9666
36 -76.4685 37 -76.0781 38 -76.1312 39 -75.8212 40 -76.0623
41 -76.1883 42 -76.0697 43 -75.6783 44 -76.1657 45 -76.2637
46 -76.1674 47 -76.6997 48 -75.4827 49 -75.9414 50 -76.0903
51 -76.0644 52 -76.4365 53 -76.1756 54 -76.1461 55 -76.1738
56 -76.0498 57 -76.2697 58 -76.0492 59 -76.2989 60 -76.0938
61 -76.0502 62 -76.4877 63 -75.4844 64 -76.4703 65 -76.1209
66 -76.8999 67 -76.5229 68 -76.3934 69 -76.1037 70 -76.5664
71 -76.0722 72 -76.3258 73 -76.0570 74 -76.5221 75 -76.2452
76 -76.7289 77 -76.2641 78 -76.3400 79 -75.5127 80 -76.0761
81 -76.0781 82 -76.5484 83 -76.5071 84 -76.2074 85 -76.1457
86 -76.9172 87 -76.0483 88 -76.4962 89 -76.0391 90 -76.4563
91 -76.1547 92 -76.4708 93 -76.1654 94 -75.6711 95 -76.7331
96 -76.5118 97 -76.2989 98 -76.3378 99 -75.9570 100 -76.3483
101 -74.2799 102 -38.9413 103 -40.6815 104 -38.9783 105 -40.6353
106 -38.9571 107 -40.7316 108 -38.9885 109 -40.7135 110 -40.4525
111 -40.2821 112 -40.5526 113 -40.2154 114 -40.0532 115 -40.5475
116 -37.7924 117 -37.9341
E-fermi : -0.7649 XC(G=0): -6.1579 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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260 -3.0430 2.00000
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262 -3.0079 2.00000
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264 -2.9651 2.00000
265 -2.9584 2.00000
266 -2.9034 2.00000
267 -2.8505 2.00000
268 -2.8315 2.00000
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270 -2.7541 2.00000
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272 -2.6597 2.00000
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275 -2.5724 2.00000
276 -2.5082 2.00000
277 -2.4343 2.00000
278 -2.4307 2.00000
279 -1.5055 2.00000
280 -0.9333 2.00013
281 2.4869 -0.00000
282 3.1158 -0.00000
283 3.3937 -0.00000
284 3.7678 -0.00000
285 4.2197 -0.00000
286 4.3798 -0.00000
287 4.4357 -0.00000
288 4.4624 -0.00000
289 4.5487 -0.00000
290 4.5987 0.00000
291 4.8140 0.00000
292 4.8291 0.00000
293 5.0357 0.00000
294 5.1527 0.00000
295 5.2101 0.00000
296 5.2438 0.00000
297 5.3194 0.00000
298 5.3647 0.00000
299 5.4043 0.00000
300 5.4546 0.00000
301 5.4949 0.00000
302 5.5531 0.00000
303 5.6978 0.00000
304 5.7767 0.00000
305 5.7848 0.00000
306 5.8616 0.00000
307 5.9434 0.00000
308 5.9744 0.00000
309 5.9929 0.00000
310 6.0811 0.00000
311 6.1944 0.00000
312 6.2253 0.00000
313 6.2450 0.00000
314 6.2687 0.00000
315 6.3344 0.00000
316 6.3403 0.00000
317 6.3668 0.00000
318 6.3792 0.00000
319 6.4199 0.00000
320 6.4292 0.00000
321 6.5340 0.00000
322 6.5371 0.00000
323 6.5583 0.00000
324 6.6047 0.00000
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326 6.6518 0.00000
327 6.6781 0.00000
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330 6.7932 0.00000
331 6.8163 0.00000
332 6.8290 0.00000
333 6.8726 0.00000
334 6.8911 0.00000
335 6.9007 0.00000
336 6.9348 0.00000
337 6.9543 0.00000
338 7.0131 0.00000
339 7.0407 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9117 2.00000
3 -21.7749 2.00000
4 -21.7150 2.00000
5 -21.6673 2.00000
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337 6.9890 0.00000
338 7.0128 0.00000
339 7.0542 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
19.205 26.800 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.800 37.403 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.987 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.987
-0.004 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000
-0.001 -0.002 -0.000 7.987 -0.000 -0.001 14.905 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905
total augmentation occupancy for first ion, spin component: 1
13.358 -7.078 0.200 0.013 0.076 -0.081 -0.006 -0.034
-7.078 3.882 -0.118 -0.008 -0.043 0.047 0.004 0.019
0.200 -0.118 5.980 0.059 -0.119 -1.968 -0.015 0.046
0.013 -0.008 0.059 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.043 -0.119 0.021 5.977 0.046 -0.009 -1.965
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-0.034 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 57517.97706 57553.35423-69164.85500 -29.24167 362.39027 -131.73898
Hartree 67509.14103 67250.98543-56904.00333 17.48995 418.12733 -96.78016
E(xc) -2609.43966 -2608.03018 -2609.51326 0.53738 -0.23103 -0.14944
Local ************************118165.36212 23.30658 -803.34368 201.79264
n-local -798.90668 -792.20551 -778.67199 -9.95568 -5.36646 0.42923
augment 335.39681 331.71398 329.73530 0.78524 2.04121 1.45854
Kinetic 10524.95319 10469.56336 10434.37578 11.59782 32.45759 15.99417
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.8211293 -25.3498701 -43.9731762 14.5196194 6.0752361 -8.9940025
in kB -20.0379357 -18.2580319 -31.6713124 10.4576345 4.3756380 -6.4778551
external PRESSURE = -23.3224267 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.865E+02 -.150E+03 -.700E+03 -.100E+03 0.173E+03 0.672E+03 0.141E+02 -.230E+02 0.274E+02 0.184E-04 0.308E-03 0.954E-03
-.344E+02 -.142E+01 -.920E+03 0.120E+02 -.435E+01 0.940E+03 0.218E+02 0.631E+01 -.198E+02 -.164E-03 0.916E-04 0.616E-03
0.804E+02 -.928E+02 -.717E+03 -.963E+02 0.103E+03 0.742E+03 0.171E+02 -.103E+02 -.240E+02 -.740E-03 0.505E-03 0.752E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.534E+00 0.861E-05 -.122E-04 -.342E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.330E-04 -.611E-04 -.304E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.237E-04 0.266E-04 -.387E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.271E-04 0.388E-04 -.717E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.681E-05 -.106E-04 -.704E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.188E-05 -.681E-04 0.574E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.106E-04 0.141E-04 0.335E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.430E-05 0.494E-04 -.221E-04
-.327E+02 0.384E+02 -.268E+02 0.384E+02 -.415E+02 0.223E+02 -.567E+01 0.301E+01 0.448E+01 0.163E-04 -.444E-04 0.366E-04
0.458E+02 0.541E+02 -.960E+02 -.516E+02 -.587E+02 0.927E+02 0.580E+01 0.462E+01 0.337E+01 0.124E-04 -.233E-04 0.974E-04
0.478E+02 -.757E+02 -.146E+03 -.528E+02 0.824E+02 0.145E+03 0.499E+01 -.661E+01 0.535E+00 0.844E-05 -.562E-04 0.100E-03
-.260E+02 0.750E+02 -.163E+03 0.285E+02 -.827E+02 0.163E+03 -.250E+01 0.775E+01 -.476E+00 0.120E-04 -.225E-04 0.184E-03
0.276E+02 -.259E+01 -.202E+03 -.314E+02 0.192E-01 0.209E+03 0.379E+01 0.259E+01 -.685E+01 -.574E-05 0.411E-04 0.208E-03
-.866E+02 -.906E+01 -.163E+03 0.933E+02 0.101E+02 0.164E+03 -.752E+01 -.901E+00 -.219E+01 0.190E-04 0.362E-04 0.562E-04
-.340E+02 0.144E+02 -.138E+03 0.333E+02 -.139E+02 0.136E+03 -.310E+01 0.178E+01 -.185E+01 -.988E-04 0.449E-04 0.411E-04
0.434E+02 -.399E+02 -.833E+02 -.428E+02 0.395E+02 0.814E+02 0.235E+01 -.125E+01 0.475E+01 -.476E-04 0.560E-04 0.163E-03
-----------------------------------------------------------------------------------------------
-.111E+03 -.451E+02 0.952E+02 0.426E-12 0.767E-12 0.185E-12 0.111E+03 0.452E+02 -.952E+02 -.922E-03 -.353E-03 0.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.007374 0.073008 0.093269
3.63426 1.19171 7.19257 -0.082133 -0.054983 -0.052257
2.95451 0.85917 14.26269 -0.067802 0.006095 0.064539
0.97123 3.85722 3.50329 -0.012540 -0.029709 -0.002568
0.90298 3.70573 10.83359 -0.122226 0.492261 -0.629536
3.41744 3.59745 5.35298 -0.005381 0.008525 -0.056850
3.35589 3.37344 12.56758 -0.035389 -0.149403 -0.233948
1.24822 6.13428 8.94548 -0.104757 -0.223767 0.249742
3.69168 6.06675 7.18110 -0.037091 0.005987 0.059293
3.18293 5.75951 14.45248 0.473955 -0.045219 0.504959
1.09875 8.71490 3.43082 -0.003721 -0.010310 -0.018752
0.85291 8.51974 10.85694 0.328634 -0.136317 -0.066139
3.49687 8.47842 5.34982 -0.014137 -0.033502 -0.062410
3.36216 8.17684 12.62942 -0.029188 0.141942 -0.064200
6.08082 1.67149 9.05690 0.020904 -0.043122 -0.203369
8.46497 0.94761 7.21716 0.079960 -0.023340 -0.088458
7.93272 1.17961 14.44689 -0.004579 0.043282 0.081616
5.80672 3.57953 3.47663 0.042641 -0.019038 0.013080
5.83939 4.12208 10.79654 -0.309181 0.840590 -0.205746
8.24510 3.37049 5.37307 0.018161 0.055537 -0.060361
8.16439 3.43674 12.55542 0.038060 -0.031850 -0.034355
6.15272 6.59847 9.01979 -0.063211 -0.076595 0.127846
8.52731 5.87548 7.14392 0.066537 0.018742 0.041224
7.96208 6.39138 15.24165 0.343302 0.061274 0.071803
5.87792 8.45681 3.45466 0.040105 -0.003563 0.021361
5.74215 8.99612 10.84903 0.307757 -0.663524 0.570583
8.34349 8.26946 5.30158 0.000187 0.009467 -0.083614
8.19147 8.33329 12.75912 0.057572 0.036600 -0.035508
9.40434 3.76432 15.25170 -0.023737 -0.002167 -0.031078
5.29747 2.10627 15.20744 -0.045927 -0.480213 -0.253079
5.60621 4.94566 16.34736 -2.070493 1.040018 0.316108
0.68906 0.15158 2.41805 -0.011733 -0.014877 0.012595
0.78567 0.28331 10.26951 -0.122167 0.013266 -0.080982
2.92915 2.34931 6.28508 0.005242 0.014268 0.022370
2.92357 1.81730 12.93642 0.021971 0.014752 -0.058548
1.49618 2.62137 2.51760 0.005495 0.036473 0.002772
1.51343 2.69829 9.71899 -0.028232 -0.171157 -0.089102
4.06631 4.77389 6.27283 0.020614 -0.076327 -0.020860
3.49145 4.25315 13.92807 -0.013655 0.153394 0.165449
4.52441 3.01355 4.30959 0.038501 -0.020792 -0.000644
4.36128 3.65678 11.25752 -0.499047 -0.694610 1.237341
2.16173 4.24702 4.55125 -0.046389 0.021789 0.007200
1.92669 3.96542 12.02624 0.043796 0.006036 0.027145
2.59657 0.68791 8.34404 0.033020 -0.004589 -0.029228
1.48104 0.67936 14.93905 0.015157 0.028521 0.000238
0.12807 1.41329 7.87155 -0.044843 0.026660 -0.040711
8.74270 2.23473 15.42495 -0.038189 0.034080 -0.001044
0.48642 5.07362 2.56712 -0.005982 -0.013595 0.014695
0.68239 5.13945 10.10047 -0.284419 0.176331 -0.483492
2.99592 7.23511 6.28094 -0.014916 0.054397 -0.018441
3.68506 6.70499 13.19894 0.000539 -0.273645 0.271690
1.60715 7.43449 2.49554 0.004789 -0.001325 0.013454
1.39514 7.58721 9.65202 -0.033830 0.124036 0.029080
4.10124 9.67208 6.28252 0.019990 -0.032359 0.011982
3.66745 9.20507 13.85385 0.028053 -0.040266 -0.036121
4.63566 7.89038 4.34491 0.019393 0.003201 0.019236
4.27747 8.48321 11.32740 0.220551 0.063110 -0.146592
2.26703 9.11407 4.49902 -0.022929 0.025094 0.021195
1.81297 8.41530 12.16987 0.058237 -0.006332 0.039673
2.69151 5.62938 8.39388 0.068711 0.022128 -0.081126
0.27148 6.26216 7.65740 -0.018815 0.063660 -0.089131
8.97248 5.22992 15.90911 -0.006027 -0.064978 0.127628
5.42859 9.62889 2.44543 0.010657 -0.010566 0.004024
5.59987 0.78541 10.34024 0.081029 -0.045228 0.241663
7.95691 1.90265 6.00586 -0.029609 0.030296 0.028231
7.64611 1.95302 13.02859 0.018213 0.025644 -0.038877
6.33020 2.31104 2.53359 -0.014196 0.023037 -0.000182
6.41125 3.16724 9.60722 0.086970 -0.054937 0.187057
8.55761 4.33848 6.64003 -0.014859 -0.092518 -0.043486
8.99245 4.16458 13.72636 -0.005895 0.014462 -0.067573
9.49345 3.21236 4.35201 0.055370 -0.029661 -0.009391
9.21417 3.18482 11.40914 1.064654 -0.327836 -1.733652
6.97112 3.95283 4.55476 -0.050376 0.014976 0.001243
6.87200 4.24187 12.05212 0.021757 0.015115 0.010191
7.38561 0.95345 8.42688 -0.089137 0.024712 0.072756
6.50727 0.96043 15.24572 0.064918 -0.066643 -0.026675
4.94423 1.81539 7.91366 0.073122 0.015536 0.079373
3.83960 1.47756 15.50971 -0.222311 -0.150246 -0.046060
5.39188 4.76836 2.47371 -0.008243 0.000791 -0.020953
5.71996 5.64559 10.25988 -0.179962 0.057734 -0.334147
8.04192 6.78240 5.88734 -0.035429 0.045226 -0.006493
8.15977 6.99135 13.71467 0.046519 0.074386 -0.150597
6.37031 7.17392 2.51569 0.012254 0.013935 0.003613
6.31022 8.09821 9.62411 -0.007526 0.119309 -0.057865
8.65981 9.20799 6.59356 0.009353 -0.030369 0.009158
8.63993 9.52746 13.90757 0.003912 -0.033899 -0.020915
9.59077 8.13619 4.28109 0.067257 -0.026127 0.008257
9.11864 8.07752 11.38299 -0.782739 0.366142 1.719741
7.07350 8.86620 4.48648 -0.059403 0.039313 -0.012731
6.74846 8.82961 12.16206 0.014866 -0.006990 0.005898
7.55532 6.06459 8.42570 -0.017850 -0.008939 -0.012380
6.52546 5.63996 15.24913 0.324517 0.312795 -1.128937
5.06044 6.64361 7.82687 0.005006 0.020201 -0.053572
4.02304 5.81060 15.89457 2.064864 -1.356327 0.471916
5.55195 3.32450 16.21946 -0.215464 0.210671 -0.114533
5.26732 2.58909 13.63404 0.021566 0.040689 -0.187704
8.06844 7.57848 16.36148 -0.013358 0.022631 0.014409
1.17676 3.57277 15.78598 0.097225 -0.028840 0.016219
1.63854 6.27703 14.70984 0.504423 -0.113789 0.086055
6.32423 5.03769 17.83749 -0.540300 0.544675 0.423032
3.78452 6.56889 18.46535 1.075274 -0.535941 0.991842
0.99677 1.09538 2.51430 0.002766 -0.017021 -0.011503
1.93781 2.90544 1.70088 0.006945 -0.015875 -0.001624
0.92650 5.96792 2.56807 0.009435 0.010207 -0.008847
2.03831 7.68318 1.66149 -0.000384 -0.014723 0.006891
5.76374 0.82128 2.53251 0.002767 -0.016195 -0.025867
6.70644 2.57656 1.67841 0.000429 -0.012541 0.006300
5.76637 5.69054 2.53888 0.013220 0.017454 -0.007796
6.75992 7.42664 1.66255 0.004543 -0.017910 0.009111
5.99062 2.20016 13.09395 0.027409 -0.007722 -0.032030
0.79878 0.12601 14.51105 -0.001922 -0.006491 -0.001788
7.47430 8.34192 16.26856 0.005437 0.014314 0.027516
1.45550 2.63496 15.82881 0.018323 0.000125 0.006070
1.21116 5.95564 15.52485 0.005458 0.015871 0.056198
7.27268 5.15771 18.07843 -0.815878 0.125593 -0.668656
4.73387 6.01856 18.88661 -3.806351 2.233677 -3.386483
3.38532 6.78098 17.47897 2.884190 -1.695229 2.843641
-----------------------------------------------------------------------------------
total drift: 0.103231 0.060878 0.031040
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.5544095578 eV
energy without entropy= -844.5660067122 energy(sigma->0) = -844.55827528
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.475 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.953 0.473 2.048
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.624 0.990 0.520 2.134
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.951 0.476 2.046
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 0.600 0.897 0.437 1.934
29 0.624 0.960 0.477 2.061
30 0.631 0.990 0.506 2.127
31 0.609 0.904 0.439 1.952
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 4.227
35 1.236 2.978 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 3.002 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.988 0.006 4.230
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
63 1.239 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 2.992 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 2.998 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.223
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 3.009 0.007 4.254
93 1.231 3.007 0.005 4.242
94 1.243 2.890 0.005 4.138
95 1.236 2.997 0.006 4.239
96 1.245 2.987 0.010 4.242
97 1.244 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.246 2.950 0.011 4.206
100 1.229 2.966 0.008 4.203
101 1.231 2.838 0.006 4.076
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.144 0.005 0.000 0.150
116 0.106 0.002 0.000 0.108
117 0.120 0.003 0.000 0.124
--------------------------------------------------
tot 108.02 239.13 16.08 363.23
total amount of memory used by VASP MPI-rank0 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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): 1065.448
User time (sec): 876.151
System time (sec): 189.297
Elapsed time (sec): 1066.064
Maximum memory used (kb): 944332.
Average memory used (kb): N/A
Minor page faults: 325536
Major page faults: 0
Voluntary context switches: 23301