iterations/neb0_image03_iter24_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 03:28:23
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 1.62 99 1.63 51 1.65 94 1.69
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.539- 51 1.62 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 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.651- 92 1.62 97 1.64 82 1.66 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 0.649- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.578 0.509 0.699- 92 1.62 95 1.62 100 1.64 94 1.73
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 1.62 7 1.63
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.68
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 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 0.923 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 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 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 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.426 0.587 0.680- 10 1.69 31 1.73
95 0.564 0.344 0.692- 30 1.61 31 1.62
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.829 0.778 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.177 0.644 0.629- 114 0.97 10 1.63
100 0.650 0.515 0.762- 115 0.97 31 1.64
101 0.393 0.670 0.792- 116 0.99 117 1.01
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.227 0.559- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.662- 99 0.97
115 0.748 0.529 0.767- 100 0.97
116 0.481 0.619 0.795- 101 0.99
117 0.388 0.672 0.749- 101 1.01
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
0.302317850 0.087709060 0.608554350
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344431150 0.346673220 0.536577880
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.333432930 0.589987190 0.618990180
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345146450 0.838256110 0.539244080
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814094070 0.121398610 0.616683360
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837468500 0.352742760 0.535773700
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.817599590 0.656029520 0.650588360
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840605400 0.856044610 0.544466310
0.965466700 0.386588950 0.650836420
0.542684460 0.215736800 0.649497460
0.577731870 0.508713190 0.698926520
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301200160 0.186476470 0.552011370
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357848020 0.436506970 0.595017420
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197372360 0.406901760 0.513596440
0.266469850 0.070596270 0.356161400
0.151020400 0.070801940 0.637480270
0.013143400 0.145037230 0.335993460
0.896521390 0.230322070 0.658377020
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.379133170 0.687785110 0.564858890
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375807000 0.944183580 0.591328070
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186110490 0.863820000 0.519659220
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923437350 0.537815370 0.679508150
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784629090 0.200425310 0.556010680
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922038240 0.428234100 0.585851620
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.704990930 0.435656640 0.514431570
0.757940430 0.097847130 0.359697430
0.667751630 0.097144060 0.650748930
0.507396410 0.186302410 0.337791170
0.393198580 0.149052610 0.662098090
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837672680 0.718302270 0.585281830
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886784090 0.978227420 0.593547910
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692253530 0.906526080 0.519172300
0.775356140 0.622372230 0.359647080
0.670121760 0.578371490 0.649565810
0.519321740 0.681792840 0.334086530
0.425723710 0.587011570 0.679811160
0.563665260 0.343895780 0.691781700
0.541105600 0.266790620 0.582201340
0.828936860 0.778447880 0.698610550
0.121299050 0.366104680 0.673376470
0.176684060 0.643579550 0.629400350
0.649789590 0.514559730 0.761940350
0.393382510 0.669658780 0.791638990
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
0.615261900 0.226696180 0.559128280
0.081376170 0.013662210 0.619206870
0.767764950 0.856921410 0.694722080
0.149207160 0.269660870 0.675191670
0.122069240 0.612491100 0.661591980
0.747892520 0.528694930 0.766573410
0.481290880 0.618849970 0.794801060
0.387651350 0.672015020 0.748810950
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
0.30231785 0.08770906 0.60855435
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34443115 0.34667322 0.53657788
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33343293 0.58998719 0.61899018
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34514645 0.83825611 0.53924408
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81409407 0.12139861 0.61668336
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83746850 0.35274276 0.53577370
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81759959 0.65602952 0.65058836
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84060540 0.85604461 0.54446631
0.96546670 0.38658895 0.65083642
0.54268446 0.21573680 0.64949746
0.57773187 0.50871319 0.69892652
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30120016 0.18647647 0.55201137
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35784802 0.43650697 0.59501742
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19737236 0.40690176 0.51359644
0.26646985 0.07059627 0.35616140
0.15102040 0.07080194 0.63748027
0.01314340 0.14503723 0.33599346
0.89652139 0.23032207 0.65837702
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37913317 0.68778511 0.56485889
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37580700 0.94418358 0.59132807
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18611049 0.86382000 0.51965922
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92343735 0.53781537 0.67950815
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78462909 0.20042531 0.55601068
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92203824 0.42823410 0.58585162
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70499093 0.43565664 0.51443157
0.75794043 0.09784713 0.35969743
0.66775163 0.09714406 0.65074893
0.50739641 0.18630241 0.33779117
0.39319858 0.14905261 0.66209809
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83767268 0.71830227 0.58528183
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88678409 0.97822742 0.59354791
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69225353 0.90652608 0.51917230
0.77535614 0.62237223 0.35964708
0.67012176 0.57837149 0.64956581
0.51932174 0.68179284 0.33408653
0.42572371 0.58701157 0.67981116
0.56366526 0.34389578 0.69178170
0.54110560 0.26679062 0.58220134
0.82893686 0.77844788 0.69861055
0.12129905 0.36610468 0.67337647
0.17668406 0.64357955 0.62940035
0.64978959 0.51455973 0.76194035
0.39338251 0.66965878 0.79163899
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
0.61526190 0.22669618 0.55912828
0.08137617 0.01366221 0.61920687
0.76776495 0.85692141 0.69472208
0.14920716 0.26966087 0.67519167
0.12206924 0.61249110 0.66159198
0.74789252 0.52869493 0.76657341
0.48129088 0.61884997 0.79480106
0.38765135 0.67201502 0.74881095
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94588187 0.85466515 14.25701657
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35624734 3.37809479 12.57077487
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.24907717 5.74902398 14.50150386
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36321746 8.16823578 12.63323775
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93279313 1.18294690 14.44746042
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16056105 3.43723833 12.55193480
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.96695204 6.39256157 15.24177591
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19112801 8.34157261 12.75558248
9.40781647 3.76704644 15.24758738
5.28809104 2.10220841 15.21621865
5.62960422 4.95706411 16.37422685
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93499074 1.81708640 12.93234573
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48698562 4.25346360 13.93987771
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92325943 3.96498096 12.03237305
2.59656749 0.68791265 8.34403531
1.47159110 0.68991676 14.93468377
0.12807350 1.41328918 7.87154726
8.73599131 2.24433195 15.42424614
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.69439493 6.70199820 13.23333332
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66198367 9.20042694 13.85344480
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81352017 8.41733850 12.17440992
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99826904 5.24064507 15.91929950
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64567693 1.95300836 13.02604029
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98463566 4.17285011 13.72514428
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86965722 4.24517771 12.05193820
7.38561409 0.95345375 8.42687629
6.50678556 0.94660281 15.24553769
4.94423299 1.81539030 7.91366344
3.83145279 1.45241633 15.51142218
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.16255065 6.99936718 13.71179542
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64110794 9.53216101 13.90545050
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74553992 8.83348021 12.16300251
7.55531834 6.06459417 8.42569670
6.52988087 5.63583688 15.21781994
5.06043722 6.64360761 7.82687232
4.14838806 5.72002858 15.92639832
5.49253467 3.35103053 16.20684030
5.27270612 2.59969317 13.63962669
8.07742602 7.58544525 16.36682441
1.18197676 3.56744116 15.77564846
1.72166602 6.27124508 14.74538999
6.33175770 5.01403467 17.85049470
3.83324506 6.52536944 18.54626493
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
5.99530884 2.20900012 13.09907842
0.79295544 0.13312895 14.50658040
7.48134736 8.35011643 16.27572658
1.45392231 2.62766181 15.81817438
1.18948174 5.96830928 15.49956520
7.28770404 5.15177258 17.95903655
4.68985235 6.03027214 18.62034490
3.77739880 6.54832940 17.54290332
--------------------------------------------------------------------------------------------------------
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 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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 1352
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) : 0.4231387E+04 (-0.2386232E+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 = 45863.68097097
-Hartree energ DENC = -75973.19169346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77001801
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01031191
eigenvalues EBANDS = -1931.94282562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.38669821 eV
energy without entropy = 4231.37638630 energy(sigma->0) = 4231.38326091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4659325E+04 (-0.4561305E+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 = 45863.68097097
-Hartree energ DENC = -75973.19169346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77001801
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01521178
eigenvalues EBANDS = -6591.27287466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.93845096 eV
energy without entropy = -427.95366274 energy(sigma->0) = -427.94352155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146112E+03 (-0.5123589E+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 = 45863.68097097
-Hartree energ DENC = -75973.19169346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77001801
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160788
eigenvalues EBANDS = -7105.88051991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.54970010 eV
energy without entropy = -942.56130799 energy(sigma->0) = -942.55356940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1236081E+02 (-0.1231375E+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 = 45863.68097097
-Hartree energ DENC = -75973.19169346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77001801
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160225
eigenvalues EBANDS = -7118.24132911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.91051494 eV
energy without entropy = -954.92211719 energy(sigma->0) = -954.91438236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4073961E+00 (-0.4068366E+00)
number of electron 559.9999824 magnetization
augmentation part 51.8778492 magnetization
Broyden mixing:
rms(total) = 0.81187E+01 rms(broyden)= 0.81130E+01
rms(prec ) = 0.84306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -75973.19169346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77001801
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160190
eigenvalues EBANDS = -7118.64872488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.31791105 eV
energy without entropy = -955.32951295 energy(sigma->0) = -955.32177835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080684E+03 (-0.4709761E+02)
number of electron 559.9999855 magnetization
augmentation part 42.2279778 magnetization
Broyden mixing:
rms(total) = 0.37611E+01 rms(broyden)= 0.37588E+01
rms(prec ) = 0.37938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77277.49759189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.68524889
PAW double counting = 45872.87427124 -45476.20962705
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5766.51151279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24947381 eV
energy without entropy = -847.26106965 energy(sigma->0) = -847.25333909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4680192E+00 (-0.1432422E+01)
number of electron 559.9999857 magnetization
augmentation part 41.5535010 magnetization
Broyden mixing:
rms(total) = 0.14601E+01 rms(broyden)= 0.14599E+01
rms(prec ) = 0.14881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.2773 1.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77484.15075952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.74154572
PAW double counting = 65465.20543244 -65068.18843861
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5570.79897245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78145459 eV
energy without entropy = -846.79305046 energy(sigma->0) = -846.78531988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3318640E+00 (-0.9605525E-01)
number of electron 559.9999856 magnetization
augmentation part 41.7633086 magnetization
Broyden mixing:
rms(total) = 0.59445E+00 rms(broyden)= 0.59444E+00
rms(prec ) = 0.61168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
1.0868 1.0868 2.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77580.86529800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.70157556
PAW double counting = 75458.22529613 -75061.26132655
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5477.65957557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44959061 eV
energy without entropy = -846.46118648 energy(sigma->0) = -846.45345590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4326660E-01 (-0.4115557E-01)
number of electron 559.9999857 magnetization
augmentation part 41.6897520 magnetization
Broyden mixing:
rms(total) = 0.85559E-01 rms(broyden)= 0.85513E-01
rms(prec ) = 0.95957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.5197 1.0359 1.0359 1.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77704.87012040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59982710
PAW double counting = 83289.87715814 -82893.47992322
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5358.94300345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40632401 eV
energy without entropy = -846.41791987 energy(sigma->0) = -846.41018930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6621696E-02 (-0.7408330E-02)
number of electron 559.9999856 magnetization
augmentation part 41.6476465 magnetization
Broyden mixing:
rms(total) = 0.60261E-01 rms(broyden)= 0.60232E-01
rms(prec ) = 0.68335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
2.5500 1.6439 1.0271 1.0271 0.6336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77727.28988755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12714578
PAW double counting = 82849.38481282 -82452.95286667
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5337.09188791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41294570 eV
energy without entropy = -846.42454157 energy(sigma->0) = -846.41681099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.2767224E-03 (-0.6715942E-03)
number of electron 559.9999857 magnetization
augmentation part 41.6601578 magnetization
Broyden mixing:
rms(total) = 0.34517E-01 rms(broyden)= 0.34514E-01
rms(prec ) = 0.43202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.5133 2.2114 1.0274 1.0274 1.0022 1.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77737.87606501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23513324
PAW double counting = 82641.88386823 -82245.37368741
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5326.69165586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41266898 eV
energy without entropy = -846.42426485 energy(sigma->0) = -846.41653427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.8174144E-03 (-0.6708687E-03)
number of electron 559.9999857 magnetization
augmentation part 41.6607510 magnetization
Broyden mixing:
rms(total) = 0.11799E-01 rms(broyden)= 0.11787E-01
rms(prec ) = 0.21000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
2.9406 2.5217 1.1438 1.1438 0.8974 0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77754.69102177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37808590
PAW double counting = 82327.04315127 -81930.46756859
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5310.08587103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41348640 eV
energy without entropy = -846.42508226 energy(sigma->0) = -846.41735168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3096619E-02 (-0.4495355E-03)
number of electron 559.9999857 magnetization
augmentation part 41.6655610 magnetization
Broyden mixing:
rms(total) = 0.13383E-01 rms(broyden)= 0.13377E-01
rms(prec ) = 0.17548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
3.1222 2.5453 1.1483 1.1483 1.1485 1.1485 0.8887 0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77767.67316077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45207557
PAW double counting = 82218.63120837 -81822.00573041
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5297.23071360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41658301 eV
energy without entropy = -846.42817888 energy(sigma->0) = -846.42044830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4020458E-02 (-0.3103898E-03)
number of electron 559.9999857 magnetization
augmentation part 41.6656501 magnetization
Broyden mixing:
rms(total) = 0.93451E-02 rms(broyden)= 0.93360E-02
rms(prec ) = 0.12176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
3.3981 2.4682 2.0835 1.1626 1.1626 0.8882 1.0327 1.0190 1.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77775.21587987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47695153
PAW double counting = 82267.71190402 -81871.08416682
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.71915016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42060347 eV
energy without entropy = -846.43219934 energy(sigma->0) = -846.42446876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4464235E-02 (-0.1154804E-03)
number of electron 559.9999857 magnetization
augmentation part 41.6629953 magnetization
Broyden mixing:
rms(total) = 0.36674E-02 rms(broyden)= 0.36612E-02
rms(prec ) = 0.55803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
4.6862 2.7470 2.4910 1.0984 1.0984 1.0741 1.0741 0.9049 0.9049 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77783.26014984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51344440
PAW double counting = 82360.15987795 -81963.54223456
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.70574348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42506771 eV
energy without entropy = -846.43666358 energy(sigma->0) = -846.42893300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2319039E-02 (-0.4021650E-04)
number of electron 559.9999857 magnetization
augmentation part 41.6621747 magnetization
Broyden mixing:
rms(total) = 0.37662E-02 rms(broyden)= 0.37650E-02
rms(prec ) = 0.44606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7208
5.3021 2.8424 2.4728 1.0497 1.0497 1.2350 1.0328 1.0328 1.1258 0.9073
0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77787.69058196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51748379
PAW double counting = 82379.61076765 -81982.99594229
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5277.27885176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42738675 eV
energy without entropy = -846.43898261 energy(sigma->0) = -846.43125204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1086608E-02 (-0.2592150E-04)
number of electron 559.9999857 magnetization
augmentation part 41.6623876 magnetization
Broyden mixing:
rms(total) = 0.26760E-02 rms(broyden)= 0.26738E-02
rms(prec ) = 0.31328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7111
5.6274 2.8440 2.4568 1.3298 1.2332 1.2332 1.0086 1.0086 1.0571 1.0571
0.8389 0.8389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77788.96004462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51216170
PAW double counting = 82366.06213915 -81969.44798575
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5276.00448166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42847335 eV
energy without entropy = -846.44006922 energy(sigma->0) = -846.43233864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.6846386E-03 (-0.3484317E-05)
number of electron 559.9999857 magnetization
augmentation part 41.6626133 magnetization
Broyden mixing:
rms(total) = 0.13911E-02 rms(broyden)= 0.13908E-02
rms(prec ) = 0.17640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8533
6.7524 3.1550 2.5011 2.5011 0.9696 0.9696 1.1830 1.1830 1.0459 1.0459
0.8851 0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77789.64035727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50983603
PAW double counting = 82355.61560526 -81959.00205657
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5275.32192326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42915799 eV
energy without entropy = -846.44075386 energy(sigma->0) = -846.43302328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5758557E-03 (-0.4169465E-05)
number of electron 559.9999857 magnetization
augmentation part 41.6629105 magnetization
Broyden mixing:
rms(total) = 0.68330E-03 rms(broyden)= 0.68246E-03
rms(prec ) = 0.83888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
7.1077 3.3830 2.5810 2.4983 0.9875 0.9875 1.2130 1.2130 1.0190 1.0190
0.8592 0.8592 1.0861 1.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77790.37787572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50773711
PAW double counting = 82348.76833474 -81952.15548716
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5274.58218065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42973385 eV
energy without entropy = -846.44132972 energy(sigma->0) = -846.43359914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.1012108E-03 (-0.2819653E-05)
number of electron 559.9999857 magnetization
augmentation part 41.6626911 magnetization
Broyden mixing:
rms(total) = 0.63827E-03 rms(broyden)= 0.63726E-03
rms(prec ) = 0.71863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8112
7.3299 3.4974 2.8078 2.4794 1.2587 1.2587 0.9861 0.9861 1.1788 0.9141
0.9141 1.0535 0.9887 0.8356 0.6790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77790.51520670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50966667
PAW double counting = 82350.14585182 -81953.53287184
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5274.44701284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42983506 eV
energy without entropy = -846.44143093 energy(sigma->0) = -846.43370035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4225571E-04 (-0.3395472E-06)
number of electron 559.9999857 magnetization
augmentation part 41.6628056 magnetization
Broyden mixing:
rms(total) = 0.54797E-03 rms(broyden)= 0.54793E-03
rms(prec ) = 0.59712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
7.4574 3.7309 2.8161 2.4519 1.6723 0.9658 0.9658 1.2010 1.2010 1.0135
1.0135 1.0574 1.0574 0.8591 0.8618 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77790.56473800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50978714
PAW double counting = 82349.64927614 -81953.03520011
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5274.39874032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42987731 eV
energy without entropy = -846.44147318 energy(sigma->0) = -846.43374260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2343145E-04 (-0.2212576E-06)
number of electron 559.9999857 magnetization
augmentation part 41.6628561 magnetization
Broyden mixing:
rms(total) = 0.25249E-03 rms(broyden)= 0.25238E-03
rms(prec ) = 0.28718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8958
7.7942 4.6149 2.9232 2.5052 2.1746 0.9849 0.9849 1.2207 1.2207 0.9822
0.9822 1.0414 1.0414 1.0689 1.0017 0.8434 0.8434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77790.60817828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51016475
PAW double counting = 82351.77186172 -81955.15719135
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5274.35629540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42990075 eV
energy without entropy = -846.44149662 energy(sigma->0) = -846.43376604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9893105E-05 (-0.1598792E-06)
number of electron 559.9999857 magnetization
augmentation part 41.6628561 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45863.68097097
-Hartree energ DENC = -77790.66501937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51110960
PAW double counting = 82352.31805834 -81955.70319809
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5274.30059895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42991064 eV
energy without entropy = -846.44150651 energy(sigma->0) = -846.43377593
--------------------------------------------------------------------------------------------------------
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 -90.2974 2 -90.2925 3 -90.2158 4 -89.9489 5 -90.0604
6 -90.2153 7 -90.3855 8 -90.1832 9 -90.2375 10 -90.2408
11 -89.9212 12 -90.4291 13 -90.2028 14 -90.3159 15 -90.4469
16 -90.2744 17 -91.2022 18 -89.9625 19 -90.3859 20 -90.1871
21 -90.4859 22 -90.2378 23 -90.1691 24 -90.7568 25 -89.9413
26 -90.5683 27 -90.1811 28 -91.2303 29 -90.8333 30 -90.6517
31 -90.8478 32 -75.4365 33 -76.2990 34 -76.1451 35 -75.9956
36 -76.4505 37 -76.1128 38 -76.1385 39 -75.8634 40 -76.0554
41 -76.2241 42 -76.0644 43 -75.7069 44 -76.1865 45 -76.3146
46 -76.1883 47 -76.7801 48 -75.4650 49 -75.9793 50 -76.0982
51 -76.1183 52 -76.4179 53 -76.2169 54 -76.1531 55 -76.1878
56 -76.0432 57 -76.3137 58 -76.0441 59 -76.3431 60 -76.1174
61 -76.0713 62 -76.6057 63 -75.4651 64 -76.4949 65 -76.1276
66 -76.9437 67 -76.5021 68 -76.4252 69 -76.1127 70 -76.6280
71 -76.0667 72 -76.3725 73 -76.0507 74 -76.5674 75 -76.2659
76 -76.7571 77 -76.2817 78 -76.3313 79 -75.4902 80 -76.1058
81 -76.0844 82 -76.5655 83 -76.4843 84 -76.2394 85 -76.1546
86 -76.9607 87 -76.0426 88 -76.5459 89 -76.0329 90 -76.5060
91 -76.1761 92 -76.4736 93 -76.1845 94 -76.1572 95 -76.6282
96 -76.4816 97 -76.3779 98 -76.3684 99 -76.0156 100 -76.6694
101 -74.7486 102 -38.9243 103 -40.6599 104 -38.9600 105 -40.6130
106 -38.9374 107 -40.7070 108 -38.9654 109 -40.6860 110 -40.4341
111 -40.3327 112 -40.5976 113 -40.2406 114 -40.1169 115 -40.9014
116 -38.6563 117 -38.3744
E-fermi : -1.2534 XC(G=0): -6.1464 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -2.9699 2.00000
266 -2.9604 2.00000
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269 -2.8583 2.00000
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276 -2.5568 2.00000
277 -2.4978 2.00000
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280 -1.4218 2.00016
281 2.4712 -0.00000
282 3.1324 -0.00000
283 3.5511 -0.00000
284 3.7942 -0.00000
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286 4.4657 0.00000
287 4.4968 0.00000
288 4.5289 0.00000
289 4.5638 0.00000
290 4.7558 0.00000
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295 5.2373 0.00000
296 5.2962 0.00000
297 5.3340 0.00000
298 5.3737 0.00000
299 5.4311 0.00000
300 5.4681 0.00000
301 5.5855 0.00000
302 5.6295 0.00000
303 5.6870 0.00000
304 5.7189 0.00000
305 5.8239 0.00000
306 5.8617 0.00000
307 5.9200 0.00000
308 6.0101 0.00000
309 6.0321 0.00000
310 6.0963 0.00000
311 6.1995 0.00000
312 6.2207 0.00000
313 6.2331 0.00000
314 6.2425 0.00000
315 6.3186 0.00000
316 6.3555 0.00000
317 6.3645 0.00000
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320 6.4357 0.00000
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322 6.5499 0.00000
323 6.5871 0.00000
324 6.6078 0.00000
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335 6.9045 0.00000
336 6.9266 0.00000
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338 7.0000 0.00000
339 7.0815 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.209 26.805 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.805 37.410 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.076 -0.081 -0.007 -0.033
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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
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57452.38911 57435.01974-69023.91642 -46.58201 399.78528 -160.25581
Hartree 67409.54461 67130.18792-56748.96450 11.76967 440.08726 -102.62918
E(xc) -2610.53395 -2609.12993 -2610.61281 0.60399 -0.11271 -0.46624
Local ************************117869.22081 44.60058 -858.51475 227.27639
n-local -801.11880 -794.60184 -780.88671 -9.92723 -5.29319 1.47299
augment 335.34407 331.99998 329.72008 0.69292 1.76720 2.00288
Kinetic 10529.39374 10477.12388 10439.00081 9.34328 26.39146 28.40227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8177671 -23.8020056 -42.8415498 10.5011939 4.1105474 -4.1967079
in kB -14.9938227 -17.1431955 -30.8562679 7.5633971 2.9605874 -3.0226437
external PRESSURE = -20.9977620 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.463E+01 0.109E+02 0.733E+02 -.417E+01 -.101E+02 -.732E+02 -.441E+00 -.735E+00 -.562E-01 -.131E-04 -.770E-04 -.286E-03
0.232E+01 0.778E+01 0.231E+03 -.248E+01 -.757E+01 -.231E+03 0.807E-01 -.261E+00 -.315E+00 -.282E-04 -.556E-04 0.155E-03
0.441E+02 0.560E+02 -.456E+03 -.439E+02 -.571E+02 0.456E+03 -.144E+00 0.111E+01 0.850E-01 0.814E-04 -.225E-03 0.319E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.146E+01 0.541E-04 -.170E-04 0.219E-03
0.174E+02 -.480E+00 -.765E+02 -.146E+02 0.175E+01 0.772E+02 -.291E+01 -.770E+00 -.124E+01 -.714E-04 -.302E-04 -.473E-03
0.816E+01 0.274E+00 0.375E+03 -.798E+01 -.966E-01 -.375E+03 -.184E+00 -.168E+00 0.290E+00 -.587E-04 -.361E-04 0.396E-03
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0.899E+02 -.467E+02 0.891E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.229E-03 -.331E-03 0.199E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.811E-05 -.386E-04 -.682E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.139E-04 -.537E-04 -.325E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.139E-04 -.231E-05 0.263E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.122E-04 0.760E-04 -.103E-03
-.325E+02 0.386E+02 -.271E+02 0.382E+02 -.416E+02 0.226E+02 -.566E+01 0.301E+01 0.448E+01 -.220E-04 -.238E-04 0.179E-04
0.454E+02 0.547E+02 -.958E+02 -.512E+02 -.594E+02 0.924E+02 0.578E+01 0.466E+01 0.338E+01 -.248E-04 -.106E-03 0.311E-04
0.473E+02 -.754E+02 -.146E+03 -.522E+02 0.819E+02 0.145E+03 0.495E+01 -.657E+01 0.514E+00 -.117E-03 -.170E-04 0.124E-03
-.250E+02 0.749E+02 -.162E+03 0.275E+02 -.827E+02 0.163E+03 -.244E+01 0.777E+01 -.474E+00 0.508E-04 -.459E-04 0.250E-03
0.345E+02 -.453E+01 -.197E+03 -.391E+02 0.201E+01 0.203E+03 0.473E+01 0.245E+01 -.641E+01 -.832E-05 0.395E-04 0.322E-03
-.909E+02 -.106E+02 -.157E+03 0.990E+02 0.119E+02 0.158E+03 -.816E+01 -.111E+01 -.120E+01 -.542E-04 0.516E-04 0.132E-03
-.515E+02 0.227E+02 -.132E+03 0.576E+02 -.261E+02 0.134E+03 -.662E+01 0.380E+01 -.810E+00 -.184E-03 0.886E-04 0.138E-03
0.255E+02 -.313E+02 -.702E+02 -.265E+02 0.317E+02 0.640E+02 0.592E+00 -.248E+00 0.731E+01 -.707E-04 0.694E-04 0.318E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.448E+02 0.934E+02 0.497E-12 -.639E-13 -.572E-11 0.134E+03 0.448E+02 -.934E+02 -.909E-03 0.127E-02 0.221E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.014204 0.072632 0.067101
3.63426 1.19171 7.19257 -0.080935 -0.054907 -0.074386
2.94588 0.85467 14.25702 0.047747 0.021018 0.065473
0.97123 3.85722 3.50329 -0.012166 -0.028131 -0.025292
0.90298 3.70573 10.83359 -0.063721 0.504098 -0.574160
3.41744 3.59745 5.35298 -0.005110 0.008274 -0.081140
3.35625 3.37809 12.57077 -0.016537 -0.102712 -0.131844
1.24822 6.13428 8.94548 -0.103224 -0.232453 0.219188
3.69168 6.06675 7.18110 -0.035625 0.005362 0.033656
3.24908 5.74902 14.50150 0.255613 -0.091955 0.263792
1.09875 8.71490 3.43082 -0.002758 -0.011619 -0.040788
0.85291 8.51974 10.85694 0.383421 -0.138357 -0.022527
3.49687 8.47842 5.34982 -0.013099 -0.032721 -0.086557
3.36322 8.16824 12.63324 0.012903 0.032763 -0.004599
6.08082 1.67149 9.05690 0.014432 -0.053731 -0.218460
8.46497 0.94761 7.21716 0.075827 -0.025792 -0.112266
7.93279 1.18295 14.44746 -0.112174 0.012961 0.055635
5.80672 3.57953 3.47663 0.042386 -0.015799 -0.014023
5.83939 4.12208 10.79654 -0.342782 0.847576 -0.250175
8.24510 3.37049 5.37307 0.016542 0.057908 -0.085323
8.16056 3.43724 12.55193 0.088498 0.011530 0.025639
6.15272 6.59847 9.01979 -0.063036 -0.082563 0.108006
8.52731 5.87548 7.14392 0.061365 0.015445 0.016868
7.96695 6.39256 15.24178 0.364788 0.190162 -0.036921
5.87792 8.45681 3.45466 0.040947 -0.006515 -0.004814
5.74215 8.99612 10.84903 0.287345 -0.635628 0.535340
8.34349 8.26946 5.30158 -0.001214 0.011959 -0.108398
8.19113 8.34157 12.75558 0.061263 -0.039604 0.031399
9.40782 3.76705 15.24759 0.039425 0.053178 -0.026414
5.28809 2.10221 15.21622 -0.031190 -0.341441 -0.302133
5.62960 4.95706 16.37423 -1.387179 0.195064 -1.127905
0.68906 0.15158 2.41805 -0.011331 -0.016883 0.020347
0.78567 0.28331 10.26951 -0.121895 0.000927 -0.061777
2.92915 2.34931 6.28508 0.005139 0.008649 0.034241
2.93499 1.81709 12.93235 -0.020586 0.004015 -0.013311
1.49618 2.62137 2.51760 0.004471 0.038525 0.010733
1.51343 2.69829 9.71899 -0.028798 -0.157158 -0.070783
4.06631 4.77389 6.27283 0.020880 -0.069637 -0.008059
3.48699 4.25346 13.93988 0.103507 -0.079635 0.050173
4.52441 3.01355 4.30959 0.032148 -0.021539 0.012493
4.36128 3.65678 11.25752 -0.539601 -0.666139 1.287208
2.16173 4.24702 4.55125 -0.040737 0.021233 0.019442
1.92326 3.96498 12.03237 0.046036 -0.012633 -0.022144
2.59657 0.68791 8.34404 0.025179 -0.004840 -0.016901
1.47159 0.68992 14.93468 0.007880 0.010967 -0.049400
0.12807 1.41329 7.87155 -0.037412 0.027503 -0.026585
8.73599 2.24433 15.42425 -0.059710 0.007269 0.021552
0.48642 5.07362 2.56712 -0.005308 -0.016521 0.023980
0.68239 5.13945 10.10047 -0.277867 0.168736 -0.468604
2.99592 7.23511 6.28094 -0.015142 0.048170 -0.005755
3.69439 6.70200 13.23333 0.270642 -0.055521 0.195260
1.60715 7.43449 2.49554 0.003365 0.002402 0.021967
1.39514 7.58721 9.65202 -0.031233 0.134739 0.054745
4.10124 9.67208 6.28252 0.020046 -0.026848 0.023772
3.66198 9.20043 13.85344 0.007094 0.003279 -0.015852
4.63566 7.89038 4.34491 0.012901 0.003273 0.032481
4.27747 8.48321 11.32740 0.114423 -0.050381 -0.020866
2.26703 9.11407 4.49902 -0.017620 0.024815 0.033215
1.81352 8.41734 12.17441 0.057981 -0.093613 -0.038698
2.69151 5.62938 8.39388 0.061310 0.023062 -0.066658
0.27148 6.26216 7.65740 -0.010774 0.065450 -0.074277
8.99827 5.24065 15.91930 -0.168371 -0.023680 -0.044710
5.42859 9.62889 2.44543 0.010844 -0.012290 0.013455
5.59987 0.78541 10.34024 0.077521 -0.050931 0.239965
7.95691 1.90265 6.00586 -0.028133 0.024561 0.040437
7.64568 1.95301 13.02604 0.035156 0.031623 -0.005960
6.33020 2.31104 2.53359 -0.014601 0.024816 0.008807
6.41125 3.16724 9.60722 0.088542 -0.047971 0.200856
8.55761 4.33848 6.64003 -0.013107 -0.086264 -0.030856
8.98464 4.17285 13.72514 -0.002600 0.006212 0.000619
9.49345 3.21236 4.35201 0.049875 -0.031331 0.002581
9.21417 3.18482 11.40914 1.040766 -0.324271 -1.710219
6.97112 3.95283 4.55476 -0.042962 0.013896 0.015087
6.86966 4.24518 12.05194 0.048922 0.002414 0.015074
7.38561 0.95345 8.42688 -0.091575 0.026362 0.083094
6.50679 0.94660 15.24554 -0.063110 0.212384 0.003830
4.94423 1.81539 7.91366 0.078504 0.017665 0.089034
3.83145 1.45242 15.51142 0.024720 0.012808 -0.055285
5.39188 4.76836 2.47371 -0.007567 -0.003606 -0.007810
5.71996 5.64559 10.25988 -0.185605 0.064063 -0.335640
8.04192 6.78240 5.88734 -0.033899 0.039646 0.005969
8.16255 6.99937 13.71180 0.087312 0.038243 -0.026839
6.37031 7.17392 2.51569 0.011718 0.019026 0.014731
6.31022 8.09821 9.62411 -0.003714 0.124413 -0.042951
8.65981 9.20799 6.59356 0.010720 -0.024672 0.021926
8.64111 9.53216 13.90545 0.026455 -0.006110 -0.013711
9.59077 8.13619 4.28109 0.061655 -0.027252 0.020205
9.11864 8.07752 11.38299 -0.771302 0.396851 1.683974
7.07350 8.86620 4.48648 -0.052490 0.039165 0.000545
6.74554 8.83348 12.16300 0.054223 -0.011601 0.013304
7.55532 6.06459 8.42570 -0.021626 -0.007217 -0.000994
6.52988 5.63584 15.21782 0.561523 0.132088 -0.424201
5.06044 6.64361 7.82687 0.010106 0.021967 -0.042365
4.14839 5.72003 15.92640 0.675574 -0.334294 0.425113
5.49253 3.35103 16.20684 0.080854 -0.463359 -0.095012
5.27271 2.59969 13.63963 0.027938 -0.058593 -0.033704
8.07743 7.58545 16.36682 -0.126118 -0.121221 -0.107190
1.18198 3.56744 15.77565 0.051269 -0.024524 0.001043
1.72167 6.27125 14.74539 0.226387 0.110653 0.225951
6.33176 5.01403 17.85049 -0.708852 0.628474 0.296877
3.83325 6.52537 18.54626 0.737138 -0.336284 -1.054872
0.99677 1.09538 2.51430 0.002966 -0.016024 -0.013247
1.93781 2.90544 1.70088 0.007400 -0.015425 -0.004628
0.92650 5.96792 2.56807 0.009796 0.010715 -0.011288
2.03831 7.68318 1.66149 0.000401 -0.015911 0.003739
5.76374 0.82128 2.53251 0.002937 -0.015219 -0.027899
6.70644 2.57656 1.67841 -0.000265 -0.011728 0.002579
5.76637 5.69054 2.53888 0.013248 0.017888 -0.011498
6.75992 7.42664 1.66255 0.003443 -0.019571 0.003958
5.99531 2.20900 13.09908 -0.021615 -0.026357 -0.003319
0.79296 0.13313 14.50658 -0.045634 -0.024949 -0.003719
7.48135 8.35012 16.27573 0.058771 -0.050007 0.013187
1.45392 2.62766 15.81817 0.020692 -0.016228 0.002535
1.18948 5.96831 15.49957 0.092555 -0.068856 0.216294
7.28770 5.15177 17.95904 -0.096693 0.249311 -0.136656
4.68985 6.03027 18.62034 -0.505536 0.402653 0.544478
3.77740 6.54833 17.54290 -0.395501 0.140183 1.059411
-----------------------------------------------------------------------------------
total drift: 0.096425 0.058858 0.007720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4299106385 eV
energy without entropy= -846.4415065082 energy(sigma->0) = -846.43377593
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.472 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.951 0.478 2.047
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.983 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 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.987 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 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.466 2.028
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 1.936
29 0.624 0.957 0.474 2.055
30 0.627 0.975 0.493 2.096
31 0.618 0.948 0.476 2.042
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 2.973 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 2.970 0.010 4.220
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 1.234 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 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.944 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 3.022 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 2.948 0.007 4.196
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 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 4.204
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 2.992 0.007 4.241
93 1.231 3.007 0.005 4.242
94 1.234 2.939 0.005 4.177
95 1.232 3.006 0.005 4.244
96 1.245 2.983 0.010 4.238
97 1.244 2.950 0.011 4.205
98 1.246 2.958 0.011 4.215
99 1.243 2.963 0.010 4.216
100 1.236 2.971 0.010 4.216
101 1.255 2.905 0.015 4.175
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 0.149 0.006 0.000 0.155
116 0.152 0.005 0.000 0.158
117 0.147 0.005 0.000 0.153
--------------------------------------------------
tot 108.11 239.23 16.09 363.43
total amount of memory used by VASP MPI-rank0 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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): 1065.632
User time (sec): 877.703
System time (sec): 187.930
Elapsed time (sec): 1066.752
Maximum memory used (kb): 942376.
Average memory used (kb): N/A
Minor page faults: 304489
Major page faults: 0
Voluntary context switches: 23714