iterations/neb0_image03_iter10_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 22:32:53
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 1.63 45 1.63 35 1.64 78 1.64
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- 43 1.64 39 1.64 35 1.65 41 1.67
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 0.329 0.591 0.618- 39 1.62 51 1.65 99 1.65 94 1.71
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 0.840 0.539- 57 1.62 55 1.62 51 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 0.819 0.657 0.651- 92 1.62 97 1.63 82 1.66 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 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.214 0.649- 78 1.62 95 1.62 96 1.65 76 1.66
31 0.565 0.512 0.697- 94 1.65 92 1.66 95 1.68 100 1.77
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.187 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.437 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.197 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 0.230 0.658- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 0.687 0.564- 14 1.63 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- 14 1.62 3 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 0.520- 14 1.63 12 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 0.922 0.537 0.679- 29 1.67 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- 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 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.662- 30 1.62 3 1.64
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 0.718 0.585- 28 1.64 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 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.671 0.580 0.649- 24 1.62 31 1.66
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.422 0.591 0.680- 31 1.65 10 1.71
95 0.568 0.340 0.692- 30 1.62 31 1.68
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.698- 112 0.97 24 1.63
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.170 0.644 0.628- 114 0.98 10 1.65
100 0.652 0.514 0.764- 115 1.01 31 1.77
101 0.392 0.671 0.787- 117 0.94 116 1.05
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 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.123 0.612 0.662- 99 0.98
115 0.753 0.529 0.771- 100 1.01
116 0.480 0.620 0.801- 101 1.05
117 0.365 0.686 0.749- 101 0.94
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
0.303007980 0.088238370 0.608896950
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.343973960 0.346037210 0.536163260
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.328962430 0.591088050 0.617897120
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344624060 0.839683270 0.538991930
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813994040 0.121235500 0.616745030
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837661600 0.352642630 0.535851100
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818795350 0.656584290 0.650774370
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840521430 0.855440190 0.544556230
0.965184590 0.386432130 0.650848190
0.543266750 0.213732060 0.648824070
0.565096870 0.511843270 0.697290560
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300628000 0.186587180 0.552122900
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357892150 0.437064630 0.594722810
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197436870 0.406901930 0.513437680
0.266469850 0.070596270 0.356161400
0.151896840 0.070237490 0.637627530
0.013143400 0.145037230 0.335993460
0.896904440 0.229688960 0.658386790
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.377883670 0.687107590 0.563570940
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376181930 0.944445840 0.591336690
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185877100 0.863903960 0.519542510
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.921742870 0.536910530 0.679282850
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784542870 0.200497570 0.556044460
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922228980 0.427621480 0.585802580
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.704991030 0.435510700 0.514482140
0.757940430 0.097847130 0.359697430
0.668127490 0.098084460 0.650784730
0.507396410 0.186302410 0.337791170
0.393185600 0.150732760 0.662065520
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.836716410 0.717931510 0.585207970
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886586780 0.977713550 0.593603610
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692292840 0.906278740 0.519169190
0.775356140 0.622372230 0.359647080
0.671398690 0.579639290 0.649338150
0.519321740 0.681792840 0.334086530
0.422222540 0.591371480 0.679694770
0.568263070 0.340237720 0.692495280
0.540933430 0.266715720 0.582004040
0.828195310 0.778146990 0.698495000
0.121115210 0.366425060 0.673721530
0.169698480 0.644219220 0.627641480
0.651513880 0.513941330 0.763649990
0.392103480 0.671226820 0.787230630
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
0.614907200 0.226218640 0.559119680
0.081942340 0.013278910 0.619326940
0.767261490 0.856439600 0.694543020
0.149237590 0.270178600 0.675456330
0.123178000 0.611644800 0.662235400
0.752732160 0.528708880 0.770740190
0.480145120 0.619721560 0.801101820
0.365298580 0.685848630 0.749332700
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
0.30300798 0.08823837 0.60889695
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34397396 0.34603721 0.53616326
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32896243 0.59108805 0.61789712
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34462406 0.83968327 0.53899193
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81399404 0.12123550 0.61674503
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83766160 0.35264263 0.53585110
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81879535 0.65658429 0.65077437
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84052143 0.85544019 0.54455623
0.96518459 0.38643213 0.65084819
0.54326675 0.21373206 0.64882407
0.56509687 0.51184327 0.69729056
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30062800 0.18658718 0.55212290
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35789215 0.43706463 0.59472281
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19743687 0.40690193 0.51343768
0.26646985 0.07059627 0.35616140
0.15189684 0.07023749 0.63762753
0.01314340 0.14503723 0.33599346
0.89690444 0.22968896 0.65838679
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37788367 0.68710759 0.56357094
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37618193 0.94444584 0.59133669
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18587710 0.86390396 0.51954251
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92174287 0.53691053 0.67928285
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78454287 0.20049757 0.55604446
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92222898 0.42762148 0.58580258
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70499103 0.43551070 0.51448214
0.75794043 0.09784713 0.35969743
0.66812749 0.09808446 0.65078473
0.50739641 0.18630241 0.33779117
0.39318560 0.15073276 0.66206552
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83671641 0.71793151 0.58520797
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88658678 0.97771355 0.59360361
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69229284 0.90627874 0.51916919
0.77535614 0.62237223 0.35964708
0.67139869 0.57963929 0.64933815
0.51932174 0.68179284 0.33408653
0.42222254 0.59137148 0.67969477
0.56826307 0.34023772 0.69249528
0.54093343 0.26671572 0.58200404
0.82819531 0.77814699 0.69849500
0.12111521 0.36642506 0.67372153
0.16969848 0.64421922 0.62764148
0.65151388 0.51394133 0.76364999
0.39210348 0.67122682 0.78723063
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
0.61490720 0.22621864 0.55911968
0.08194234 0.01327891 0.61932694
0.76726149 0.85643960 0.69454302
0.14923759 0.27017860 0.67545633
0.12317800 0.61164480 0.66223540
0.75273216 0.52870888 0.77074019
0.48014512 0.61972156 0.80110182
0.36529858 0.68584863 0.74933270
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95260672 0.85982291 14.26504290
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35179234 3.37189731 12.56106128
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.20551519 5.75975111 14.47589600
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.35812712 8.18214248 12.62733046
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93181840 1.18135751 14.44890520
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16244268 3.43626263 12.55374810
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97860390 6.39796743 15.24613369
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19030978 8.33568295 12.75768910
9.40506750 3.76551833 15.24786312
5.29376506 2.08267359 15.20044269
5.50648473 4.98756461 16.33590011
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92941543 1.81816519 12.93495862
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48741564 4.25889762 13.93297568
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92388804 3.96498261 12.02865367
2.59656749 0.68791265 8.34403531
1.48013142 0.68441658 14.93813373
0.12807350 1.41328918 7.87154726
8.73972387 2.23816273 15.42447503
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68221940 6.69539623 13.20315964
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66563710 9.20298249 13.85364675
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81124594 8.41815664 12.17167567
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.98175748 5.23182802 15.91402124
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64483678 1.95371248 13.02683167
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98649429 4.16688054 13.72399539
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86965819 4.24375562 12.05312294
7.38561409 0.95345375 8.42687629
6.51044806 0.95576637 15.24637640
4.94423299 1.81539030 7.91366344
3.83132631 1.46878825 15.51065914
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15323245 6.99575437 13.71006505
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63918529 9.52715370 13.90675542
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74592297 8.83107005 12.16292965
7.55531834 6.06459417 8.42569670
6.54232368 5.64819073 15.21248639
5.06043722 6.64360761 7.82687232
4.11427154 5.76251294 15.92367157
5.53733720 3.31538522 16.22355782
5.27102844 2.59896332 13.63500441
8.07020012 7.58251328 16.36411734
1.18018536 3.57056304 15.78373241
1.65359629 6.27747823 14.70418375
6.34855973 5.00800878 17.89054760
3.82078178 6.54064893 18.44298729
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
5.99185253 2.20434682 13.09887694
0.79847238 0.12939395 14.50939337
7.47644148 8.34542152 16.27153162
1.45421883 2.63270674 15.82437475
1.20028585 5.96006266 15.51463904
7.33486304 5.15190851 18.05665453
4.67868770 6.03876519 18.76795709
3.55958626 6.68312852 17.55512671
--------------------------------------------------------------------------------------------------------
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 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4226572E+04 (-0.2385653E+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 = 45899.35272841
-Hartree energ DENC = -76016.50061800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.31457227
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00869320
eigenvalues EBANDS = -1928.66322218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.57207011 eV
energy without entropy = 4226.56337691 energy(sigma->0) = 4226.56917237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4654764E+04 (-0.4557939E+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 = 45899.35272841
-Hartree energ DENC = -76016.50061800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.31457227
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01392531
eigenvalues EBANDS = -6583.43273745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.19221306 eV
energy without entropy = -428.20613837 energy(sigma->0) = -428.19685483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137565E+03 (-0.5115027E+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 = 45899.35272841
-Hartree energ DENC = -76016.50061800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.31457227
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02540376
eigenvalues EBANDS = -7097.20075776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.94875491 eV
energy without entropy = -941.97415867 energy(sigma->0) = -941.95722283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233343E+02 (-0.1228609E+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 = 45899.35272841
-Hartree energ DENC = -76016.50061800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.31457227
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02537862
eigenvalues EBANDS = -7109.53416754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.28218984 eV
energy without entropy = -954.30756846 energy(sigma->0) = -954.29064938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4077084E+00 (-0.4071724E+00)
number of electron 559.9999564 magnetization
augmentation part 51.8883249 magnetization
Broyden mixing:
rms(total) = 0.81092E+01 rms(broyden)= 0.81035E+01
rms(prec ) = 0.84221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -76016.50061800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.31457227
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02542002
eigenvalues EBANDS = -7109.94191730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.68989820 eV
energy without entropy = -954.71531822 energy(sigma->0) = -954.69837154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1082525E+03 (-0.4721174E+02)
number of electron 559.9999642 magnetization
augmentation part 42.2208227 magnetization
Broyden mixing:
rms(total) = 0.37547E+01 rms(broyden)= 0.37524E+01
rms(prec ) = 0.37873E+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 = 45899.35272841
-Hartree energ DENC = -77321.88329947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.24202687
PAW double counting = 45800.68284566 -45404.02937598
entropy T*S EENTRO = 0.01159754
eigenvalues EBANDS = -5756.53105904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43736503 eV
energy without entropy = -846.44896257 energy(sigma->0) = -846.44123088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4319483E+00 (-0.1454406E+01)
number of electron 559.9999646 magnetization
augmentation part 41.5509384 magnetization
Broyden mixing:
rms(total) = 0.14609E+01 rms(broyden)= 0.14607E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
1.2750 1.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77527.04722800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.18279022
PAW double counting = 65260.55063186 -64863.52803096
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5562.24507514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00541674 eV
energy without entropy = -846.01701262 energy(sigma->0) = -846.00928203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3217423E+00 (-0.9850326E-01)
number of electron 559.9999644 magnetization
augmentation part 41.7611069 magnetization
Broyden mixing:
rms(total) = 0.59767E+00 rms(broyden)= 0.59766E+00
rms(prec ) = 0.61483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
1.0837 1.0837 2.4911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77623.05454185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.08692078
PAW double counting = 75162.06084673 -74765.10040135
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -5469.75799404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68367443 eV
energy without entropy = -845.69527034 energy(sigma->0) = -845.68753973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3641043E-01 (-0.4180226E-01)
number of electron 559.9999645 magnetization
augmentation part 41.6871216 magnetization
Broyden mixing:
rms(total) = 0.85668E-01 rms(broyden)= 0.85623E-01
rms(prec ) = 0.95947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.5239 1.3324 1.0286 1.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77746.70072501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.94126100
PAW double counting = 82947.59152764 -82551.19953107
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5351.36129184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64726399 eV
energy without entropy = -845.65885987 energy(sigma->0) = -845.65112929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.6497076E-02 (-0.6519997E-02)
number of electron 559.9999645 magnetization
augmentation part 41.6478148 magnetization
Broyden mixing:
rms(total) = 0.60328E-01 rms(broyden)= 0.60302E-01
rms(prec ) = 0.68319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
2.5607 1.5918 1.0071 1.0071 0.7329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77769.37905612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49862569
PAW double counting = 82604.77939270 -82208.35901766
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5329.27520096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65376107 eV
energy without entropy = -845.66535695 energy(sigma->0) = -845.65762636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4596500E-04 (-0.6457734E-03)
number of electron 559.9999645 magnetization
augmentation part 41.6593387 magnetization
Broyden mixing:
rms(total) = 0.32808E-01 rms(broyden)= 0.32805E-01
rms(prec ) = 0.41505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.5164 2.2681 1.0213 1.0213 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77781.22710913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.62628026
PAW double counting = 82376.37048657 -81979.86746986
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5317.63739823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65371511 eV
energy without entropy = -845.66531099 energy(sigma->0) = -845.65758040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.8515844E-03 (-0.6191212E-03)
number of electron 559.9999645 magnetization
augmentation part 41.6593636 magnetization
Broyden mixing:
rms(total) = 0.11152E-01 rms(broyden)= 0.11142E-01
rms(prec ) = 0.20344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.9632 2.5149 1.1475 1.1475 0.9225 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77798.65333389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77563458
PAW double counting = 82033.60106507 -81637.02951839
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5300.42990935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65456669 eV
energy without entropy = -845.66616257 energy(sigma->0) = -845.65843198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2563843E-02 (-0.4005763E-03)
number of electron 559.9999645 magnetization
augmentation part 41.6639051 magnetization
Broyden mixing:
rms(total) = 0.12768E-01 rms(broyden)= 0.12763E-01
rms(prec ) = 0.16955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4962
3.0810 2.5406 1.1133 1.1133 1.1751 1.1588 0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77811.80365648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85345750
PAW double counting = 81937.18396251 -81540.56738531
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5287.40500404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65713053 eV
energy without entropy = -845.66872642 energy(sigma->0) = -845.66099583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3437778E-02 (-0.2322823E-03)
number of electron 559.9999645 magnetization
augmentation part 41.6628148 magnetization
Broyden mixing:
rms(total) = 0.87182E-02 rms(broyden)= 0.87107E-02
rms(prec ) = 0.11697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
3.4064 2.4708 2.1273 1.1752 1.1752 0.9074 1.0508 1.0172 1.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77819.34864451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88032134
PAW double counting = 81987.92995540 -81591.31693848
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5279.88675735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66056831 eV
energy without entropy = -845.67216419 energy(sigma->0) = -845.66443361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4525700E-02 (-0.1199856E-03)
number of electron 559.9999645 magnetization
augmentation part 41.6608804 magnetization
Broyden mixing:
rms(total) = 0.38566E-02 rms(broyden)= 0.38506E-02
rms(prec ) = 0.54841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7277
4.8926 2.7822 2.4783 1.0723 1.0723 1.0976 1.0976 0.8853 0.9496 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77828.57041102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91908990
PAW double counting = 82075.15813104 -81678.55136452
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5270.70203470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66509401 eV
energy without entropy = -845.67668990 energy(sigma->0) = -845.66895931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1975756E-02 (-0.3903964E-04)
number of electron 559.9999645 magnetization
augmentation part 41.6600235 magnetization
Broyden mixing:
rms(total) = 0.36824E-02 rms(broyden)= 0.36813E-02
rms(prec ) = 0.42903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7154
5.3089 2.8094 2.4662 1.0538 1.0538 1.2675 1.0138 1.0138 1.1008 0.9365
0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77832.76804818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92347377
PAW double counting = 82089.20715268 -81692.60398199
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5266.50716133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66706977 eV
energy without entropy = -845.67866565 energy(sigma->0) = -845.67093506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.8758992E-03 (-0.2308649E-04)
number of electron 559.9999645 magnetization
augmentation part 41.6602668 magnetization
Broyden mixing:
rms(total) = 0.26724E-02 rms(broyden)= 0.26706E-02
rms(prec ) = 0.31241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6956
5.5500 2.7983 2.4460 1.3558 1.1970 1.1970 1.0250 1.0250 0.8998 0.8998
0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77833.67185149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91894172
PAW double counting = 82074.27644636 -81677.67374181
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5265.59923573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66794567 eV
energy without entropy = -845.67954155 energy(sigma->0) = -845.67181096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.6719247E-03 (-0.3299994E-05)
number of electron 559.9999645 magnetization
augmentation part 41.6605159 magnetization
Broyden mixing:
rms(total) = 0.12149E-02 rms(broyden)= 0.12146E-02
rms(prec ) = 0.16022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
6.9152 3.1803 2.5121 2.4354 0.9579 0.9579 1.1439 1.1439 1.0433 1.0433
0.9772 0.9772 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77834.36138607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91623052
PAW double counting = 82063.61283981 -81667.01051478
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5264.90728235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66861759 eV
energy without entropy = -845.68021348 energy(sigma->0) = -845.67248289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5304127E-03 (-0.3976497E-05)
number of electron 559.9999645 magnetization
augmentation part 41.6607018 magnetization
Broyden mixing:
rms(total) = 0.65551E-03 rms(broyden)= 0.65465E-03
rms(prec ) = 0.81225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
7.1969 3.3641 2.5655 2.5043 1.2591 1.2591 0.9710 0.9710 1.0193 1.0193
1.0865 1.0865 0.8955 0.8955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77835.09435714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91384319
PAW double counting = 82059.38643009 -81662.78503596
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5264.17152347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66914800 eV
energy without entropy = -845.68074389 energy(sigma->0) = -845.67301330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1170453E-03 (-0.2994329E-05)
number of electron 559.9999645 magnetization
augmentation part 41.6605169 magnetization
Broyden mixing:
rms(total) = 0.63732E-03 rms(broyden)= 0.63623E-03
rms(prec ) = 0.70899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8218
7.4522 3.5192 2.7836 2.4742 0.9601 0.9601 1.1718 1.1718 1.1549 1.1549
0.9684 0.9684 0.9591 0.8142 0.8142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77835.21683582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91573689
PAW double counting = 82060.19768148 -81663.59563304
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5264.05170985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66926505 eV
energy without entropy = -845.68086094 energy(sigma->0) = -845.67313034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3225719E-04 (-0.3632937E-06)
number of electron 559.9999645 magnetization
augmentation part 41.6606754 magnetization
Broyden mixing:
rms(total) = 0.57145E-03 rms(broyden)= 0.57142E-03
rms(prec ) = 0.61686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7963
7.4007 3.6234 2.7642 2.4399 1.5248 1.1956 1.1956 0.9719 0.9719 1.0102
1.0102 0.8762 0.9741 0.9741 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77835.23996620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91513407
PAW double counting = 82059.33198178 -81662.72911482
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5264.02882743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66929731 eV
energy without entropy = -845.68089319 energy(sigma->0) = -845.67316260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1834291E-04 (-0.1413613E-06)
number of electron 559.9999645 magnetization
augmentation part 41.6606809 magnetization
Broyden mixing:
rms(total) = 0.31125E-03 rms(broyden)= 0.31118E-03
rms(prec ) = 0.34884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9048
7.8185 4.6357 2.9456 2.5100 2.2171 1.0069 1.0069 0.9899 0.9899 1.2044
1.2044 1.1172 1.0146 1.0146 0.9658 0.8700 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77835.25583862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91578357
PAW double counting = 82061.21193992 -81664.60883454
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5264.01386127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66931565 eV
energy without entropy = -845.68091154 energy(sigma->0) = -845.67318094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1661269E-04 (-0.2057201E-06)
number of electron 559.9999645 magnetization
augmentation part 41.6606375 magnetization
Broyden mixing:
rms(total) = 0.91102E-04 rms(broyden)= 0.90847E-04
rms(prec ) = 0.11289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8747
7.9552 4.6349 2.8848 2.5115 2.3365 1.0119 1.0119 0.9855 0.9855 1.3342
1.1644 1.1644 1.0583 1.0583 0.9809 0.9063 0.9063 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77835.31214083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91678550
PAW double counting = 82061.81101405 -81665.20751247
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5263.95897380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66933226 eV
energy without entropy = -845.68092815 energy(sigma->0) = -845.67319756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1620974E-05 (-0.6362465E-07)
number of electron 559.9999645 magnetization
augmentation part 41.6606375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45899.35272841
-Hartree energ DENC = -77835.32752290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91674978
PAW double counting = 82062.06827416 -81665.46484040
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5263.94348981
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66933388 eV
energy without entropy = -845.68092977 energy(sigma->0) = -845.67319918
--------------------------------------------------------------------------------------------------------
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 -90.3055 2 -90.3017 3 -90.2616 4 -89.9612 5 -90.0691
6 -90.2256 7 -90.4347 8 -90.1891 9 -90.2451 10 -90.5035
11 -89.9340 12 -90.4294 13 -90.2133 14 -90.3598 15 -90.4505
16 -90.2811 17 -91.1567 18 -89.9747 19 -90.3819 20 -90.1963
21 -90.4280 22 -90.2385 23 -90.1749 24 -90.5019 25 -89.9540
26 -90.5711 27 -90.1906 28 -91.1622 29 -90.7582 30 -90.5288
31 -90.9629 32 -75.4497 33 -76.3025 34 -76.1549 35 -76.0499
36 -76.4638 37 -76.1249 38 -76.1475 39 -75.9404 40 -76.0667
41 -76.2520 42 -76.0757 43 -75.7682 44 -76.1968 45 -76.3306
46 -76.1952 47 -76.6865 48 -75.4786 49 -75.9835 50 -76.1073
51 -76.1857 52 -76.4332 53 -76.2225 54 -76.1628 55 -76.2768
56 -76.0549 57 -76.3473 58 -76.0557 59 -76.4017 60 -76.1248
61 -76.0772 62 -76.4342 63 -75.4787 64 -76.5011 65 -76.1356
66 -76.8932 67 -76.5142 68 -76.4223 69 -76.1199 70 -76.5539
71 -76.0773 72 -76.3510 73 -76.0613 74 -76.5129 75 -76.2696
76 -76.7801 77 -76.2889 78 -76.3993 79 -75.5046 80 -76.1021
81 -76.0923 82 -76.4509 83 -76.4990 84 -76.2388 85 -76.1623
86 -76.9055 87 -76.0537 88 -76.5116 89 -76.0439 90 -76.4682
91 -76.1780 92 -76.0134 93 -76.1893 94 -76.5595 95 -76.2991
96 -76.4971 97 -76.2461 98 -76.3708 99 -76.2073 100 -75.7357
101 -74.7678 102 -38.9374 103 -40.6742 104 -38.9741 105 -40.6301
106 -38.9505 107 -40.7187 108 -38.9801 109 -40.7016 110 -40.4644
111 -40.3270 112 -40.5248 113 -40.2627 114 -40.1511 115 -39.7557
116 -38.4210 117 -39.5815
E-fermi : -1.3528 XC(G=0): -6.1525 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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264 -2.9604 2.00000
265 -2.9508 2.00000
266 -2.9149 2.00000
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268 -2.8437 2.00000
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270 -2.8015 2.00000
271 -2.7375 2.00000
272 -2.6988 2.00000
273 -2.6640 2.00000
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275 -2.5699 2.00000
276 -2.5100 2.00000
277 -2.4931 2.00000
278 -2.4334 2.00000
279 -2.2242 2.00000
280 -1.5214 2.00037
281 2.4923 -0.00000
282 3.1204 -0.00000
283 3.4418 -0.00000
284 3.7409 -0.00000
285 4.3706 0.00000
286 4.4503 0.00000
287 4.4816 0.00000
288 4.5195 0.00000
289 4.6127 0.00000
290 4.7103 0.00000
291 4.7722 0.00000
292 4.8745 0.00000
293 5.1586 0.00000
294 5.1939 0.00000
295 5.2304 0.00000
296 5.2925 0.00000
297 5.3522 0.00000
298 5.3639 0.00000
299 5.4025 0.00000
300 5.4586 0.00000
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302 5.6345 0.00000
303 5.6796 0.00000
304 5.7743 0.00000
305 5.7963 0.00000
306 5.8661 0.00000
307 5.9284 0.00000
308 5.9929 0.00000
309 6.0305 0.00000
310 6.0674 0.00000
311 6.1768 0.00000
312 6.2175 0.00000
313 6.2372 0.00000
314 6.2437 0.00000
315 6.2771 0.00000
316 6.3296 0.00000
317 6.3584 0.00000
318 6.3820 0.00000
319 6.3953 0.00000
320 6.4069 0.00000
321 6.5273 0.00000
322 6.5409 0.00000
323 6.5540 0.00000
324 6.6000 0.00000
325 6.6319 0.00000
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327 6.6809 0.00000
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331 6.8084 0.00000
332 6.8194 0.00000
333 6.8537 0.00000
334 6.8687 0.00000
335 6.8847 0.00000
336 6.9256 0.00000
337 6.9426 0.00000
338 6.9806 0.00000
339 7.0222 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9255 2.00000
3 -21.7935 2.00000
4 -21.6926 2.00000
5 -21.5865 2.00000
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339 7.0293 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
19.210 26.806 -0.002 -0.000 -0.001 -0.003 -0.001 -0.002
26.806 37.412 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.003 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.077 -0.082 -0.007 -0.034
-7.078 3.882 -0.118 -0.010 -0.043 0.047 0.005 0.020
0.200 -0.118 5.980 0.059 -0.119 -1.969 -0.015 0.046
0.015 -0.010 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.077 -0.043 -0.119 0.022 5.977 0.046 -0.009 -1.965
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-0.034 0.020 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 57536.06585 57512.49754-69149.39909 -77.52554 359.15362 -122.57178
Hartree 67479.31070 67212.70529-56856.62950 6.84574 420.81625 -96.04686
E(xc) -2609.95313 -2608.43159 -2609.79820 0.63440 -0.22417 -0.21915
Local ************************118105.11634 77.75240 -804.60091 193.47305
n-local -798.42537 -795.08108 -784.55641 -11.96159 -5.49707 0.62062
augment 335.41863 332.07074 329.94336 0.95318 2.13951 1.44207
Kinetic 10524.43976 10473.34638 10437.52574 13.70343 32.88280 17.32285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.4935738 -27.1842528 -44.2005684 10.4020153 4.6700339 -5.9792000
in kB -17.6412917 -19.5792307 -31.8350897 7.4919645 3.3635529 -4.3064688
external PRESSURE = -23.0185374 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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-.406E+02 0.615E+01 -.902E+03 0.185E+02 -.150E+02 0.922E+03 0.214E+02 0.960E+01 -.203E+02 -.206E-03 0.877E-04 0.751E-03
0.947E+02 -.103E+03 -.741E+03 -.114E+03 0.114E+03 0.775E+03 0.208E+02 -.126E+02 -.290E+02 -.614E-03 0.359E-03 0.645E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.116E-05 -.493E-04 -.702E-05
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.103E-04 -.405E-04 -.343E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.672E-05 -.151E-04 0.195E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.118E-06 0.509E-04 -.897E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.891E-05 -.465E-04 0.118E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.308E-05 -.501E-04 0.772E-07
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.267E-04 -.250E-04 0.426E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.187E-05 0.532E-04 -.373E-04
-.327E+02 0.389E+02 -.272E+02 0.385E+02 -.420E+02 0.226E+02 -.571E+01 0.308E+01 0.448E+01 -.772E-05 -.275E-04 0.424E-04
0.457E+02 0.543E+02 -.960E+02 -.514E+02 -.588E+02 0.927E+02 0.577E+01 0.461E+01 0.336E+01 -.169E-05 -.573E-04 0.566E-04
0.478E+02 -.756E+02 -.146E+03 -.528E+02 0.823E+02 0.145E+03 0.500E+01 -.662E+01 0.531E+00 -.464E-04 -.248E-04 0.967E-04
-.254E+02 0.751E+02 -.162E+03 0.280E+02 -.829E+02 0.163E+03 -.247E+01 0.780E+01 -.462E+00 0.174E-04 -.947E-05 0.182E-03
0.279E+02 -.363E+01 -.200E+03 -.317E+02 0.124E+01 0.207E+03 0.390E+01 0.248E+01 -.660E+01 -.910E-06 0.282E-04 0.229E-03
-.848E+02 -.987E+01 -.156E+03 0.900E+02 0.109E+02 0.157E+03 -.697E+01 -.931E+00 -.147E+01 0.155E-05 0.267E-04 0.748E-04
-.447E+02 0.202E+02 -.143E+03 0.477E+02 -.219E+02 0.143E+03 -.508E+01 0.295E+01 -.245E+01 -.707E-04 0.252E-04 0.572E-04
0.435E+02 -.402E+02 -.637E+02 -.459E+02 0.414E+02 0.531E+02 0.308E+01 -.168E+01 0.878E+01 -.553E-04 0.504E-04 0.148E-03
-----------------------------------------------------------------------------------------------
-.133E+03 -.440E+02 0.863E+02 0.711E-13 0.362E-12 0.540E-12 0.133E+03 0.440E+02 -.863E+02 -.611E-03 0.447E-03 0.235E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.002864 0.065663 0.066498
3.63426 1.19171 7.19257 -0.077406 -0.053963 -0.074102
2.95261 0.85982 14.26504 -0.122184 -0.048246 -0.115717
0.97123 3.85722 3.50329 -0.013204 -0.029183 -0.021070
0.90298 3.70573 10.83359 -0.205168 0.488371 -0.665057
3.41744 3.59745 5.35298 -0.004425 0.008939 -0.077650
3.35179 3.37190 12.56106 0.118189 0.050784 0.067851
1.24822 6.13428 8.94548 -0.107624 -0.231733 0.222208
3.69168 6.06675 7.18110 -0.031879 0.006330 0.037899
3.20552 5.75975 14.47590 0.214498 -0.098544 -0.050132
1.09875 8.71490 3.43082 -0.004357 -0.009854 -0.035891
0.85291 8.51974 10.85694 0.231982 -0.132430 -0.111543
3.49687 8.47842 5.34982 -0.013009 -0.033449 -0.082483
3.35813 8.18214 12.62733 0.135796 -0.238241 0.039952
6.08082 1.67149 9.05690 0.025064 -0.045088 -0.213743
8.46497 0.94761 7.21716 0.073135 -0.025842 -0.106149
7.93182 1.18136 14.44891 0.107582 0.037913 -0.047883
5.80672 3.57953 3.47663 0.044079 -0.018142 -0.009840
5.83939 4.12208 10.79654 -0.251397 0.859564 -0.189063
8.24510 3.37049 5.37307 0.016593 0.057794 -0.080101
8.16244 3.43626 12.55375 -0.031830 0.024004 0.001210
6.15272 6.59847 9.01979 -0.059137 -0.085430 0.120276
8.52731 5.87548 7.14392 0.058380 0.016163 0.024821
7.97860 6.39797 15.24613 -0.263994 -0.227500 -0.050457
5.87792 8.45681 3.45466 0.041796 -0.005121 0.000432
5.74215 8.99612 10.84903 0.368615 -0.643052 0.561432
8.34349 8.26946 5.30158 -0.001314 0.011014 -0.102753
8.19031 8.33568 12.75769 0.043664 -0.028103 0.030483
9.40507 3.76552 15.24786 -0.137706 0.060225 0.068711
5.29377 2.08267 15.20044 0.084567 0.560285 0.329670
5.50648 4.98756 16.33590 3.035184 -0.832206 0.781223
0.68906 0.15158 2.41805 -0.010683 -0.017276 0.019014
0.78567 0.28331 10.26951 -0.108818 0.009967 -0.070481
2.92915 2.34931 6.28508 0.004794 0.008849 0.033147
2.92942 1.81817 12.93496 -0.015354 -0.076831 0.006300
1.49618 2.62137 2.51760 0.005187 0.038271 0.009335
1.51343 2.69829 9.71899 -0.017128 -0.157764 -0.068145
4.06631 4.77389 6.27283 0.020148 -0.071245 -0.010480
3.48742 4.25890 13.93298 0.019170 0.068783 0.173115
4.52441 3.01355 4.30959 0.032602 -0.021340 0.010565
4.36128 3.65678 11.25752 -0.553663 -0.686270 1.231450
2.16173 4.24702 4.55125 -0.041490 0.021326 0.017257
1.92389 3.96498 12.02865 0.041926 0.019192 0.026406
2.59657 0.68791 8.34404 0.026829 -0.004559 -0.016119
1.48013 0.68442 14.93813 -0.081080 -0.035192 -0.031095
0.12807 1.41329 7.87155 -0.034873 0.028420 -0.027238
8.73972 2.23816 15.42448 0.009449 0.008199 -0.017480
0.48642 5.07362 2.56712 -0.004661 -0.015275 0.021853
0.68239 5.13945 10.10047 -0.269981 0.169159 -0.469926
2.99592 7.23511 6.28094 -0.015539 0.049470 -0.008086
3.68222 6.69540 13.20316 0.076522 0.085614 0.414882
1.60715 7.43449 2.49554 0.004632 0.000886 0.019115
1.39514 7.58721 9.65202 -0.021244 0.135772 0.056110
4.10124 9.67208 6.28252 0.019375 -0.027527 0.022210
3.66564 9.20298 13.85365 0.009197 0.018802 0.022411
4.63566 7.89038 4.34491 0.013727 0.003144 0.029923
4.27747 8.48321 11.32740 0.143758 0.024327 -0.105069
2.26703 9.11407 4.49902 -0.018308 0.024666 0.030910
1.81125 8.41816 12.17168 0.046828 -0.024329 0.035547
2.69151 5.62938 8.39388 0.062198 0.022244 -0.068028
0.27148 6.26216 7.65740 -0.009376 0.065400 -0.075525
8.98176 5.23183 15.91402 0.205704 -0.066009 0.059006
5.42859 9.62889 2.44543 0.010174 -0.013011 0.011658
5.59987 0.78541 10.34024 0.066848 -0.050202 0.240925
7.95691 1.90265 6.00586 -0.027918 0.025650 0.037781
7.64484 1.95371 13.02683 0.023109 -0.052856 0.027693
6.33020 2.31104 2.53359 -0.015235 0.025006 0.008156
6.41125 3.16724 9.60722 0.078064 -0.056176 0.189715
8.55761 4.33848 6.64003 -0.012699 -0.087847 -0.034169
8.98649 4.16688 13.72400 0.100974 0.023714 0.009816
9.49345 3.21236 4.35201 0.051554 -0.030915 0.000023
9.21417 3.18482 11.40914 1.088593 -0.329597 -1.757171
6.97112 3.95283 4.55476 -0.044602 0.014275 0.012377
6.86966 4.24376 12.05312 0.034424 -0.016882 -0.039635
7.38561 0.95345 8.42688 -0.091383 0.025613 0.079309
6.51045 0.95577 15.24638 0.026640 -0.227980 -0.044209
4.94423 1.81539 7.91366 0.073669 0.016018 0.086026
3.83133 1.46879 15.51066 -0.145054 -0.201230 -0.031709
5.39188 4.76836 2.47371 -0.008706 -0.001757 -0.010945
5.71996 5.64559 10.25988 -0.194605 0.060660 -0.341452
8.04192 6.78240 5.88734 -0.033643 0.041313 0.002495
8.15323 6.99575 13.71007 0.244680 0.117016 -0.127906
6.37031 7.17392 2.51569 0.011201 0.017849 0.012079
6.31022 8.09821 9.62411 -0.016995 0.123807 -0.049512
8.65981 9.20799 6.59356 0.011130 -0.025583 0.018918
8.63919 9.52715 13.90676 0.013064 0.076295 0.008696
9.59077 8.13619 4.28109 0.063608 -0.027077 0.017254
9.11864 8.07752 11.38299 -0.744359 0.390116 1.668650
7.07350 8.86620 4.48648 -0.054079 0.039074 -0.002382
6.74592 8.83107 12.16293 0.000111 0.011363 -0.033055
7.55532 6.06459 8.42570 -0.019443 -0.007345 -0.006935
6.54232 5.64819 15.21249 -0.839788 -0.380428 0.284543
5.06044 6.64361 7.82687 0.005483 0.021661 -0.047633
4.11427 5.76251 15.92367 -0.607108 -0.190209 -0.573308
5.53734 3.31539 16.22356 -0.404350 0.869214 -0.324553
5.27103 2.59896 13.63500 -0.082994 -0.085589 -0.114949
8.07020 7.58251 16.36412 0.109561 0.123785 0.103623
1.18019 3.57056 15.78373 0.040796 0.045387 -0.033324
1.65360 6.27748 14.70418 0.738165 -0.245776 0.641135
6.34856 5.00801 17.89055 -0.771032 0.748930 -0.916306
3.82078 6.54065 18.44299 1.505062 -0.785087 4.527327
0.99677 1.09538 2.51430 0.002783 -0.016071 -0.013189
1.93781 2.90544 1.70088 0.006960 -0.015889 -0.004041
0.92650 5.96792 2.56807 0.009228 0.009984 -0.010551
2.03831 7.68318 1.66149 -0.000353 -0.015122 0.005502
5.76374 0.82128 2.53251 0.003402 -0.014546 -0.027958
6.70644 2.57656 1.67841 0.000344 -0.012142 0.001858
5.76637 5.69054 2.53888 0.013662 0.017469 -0.010578
6.75992 7.42664 1.66255 0.004544 -0.019204 0.004962
5.99185 2.20435 13.09888 0.074145 -0.021829 -0.120841
0.79847 0.12939 14.50939 -0.006789 0.020874 0.018169
7.47644 8.34542 16.27153 0.004120 0.016384 0.011502
1.45422 2.63271 15.82437 0.035705 -0.066417 0.012597
1.20029 5.96006 15.51464 0.064201 0.090009 -0.134461
7.33486 5.15191 18.05665 -1.759947 0.046483 -0.910076
4.67869 6.03877 18.76796 -2.104002 1.331596 -2.076624
3.55959 6.68313 17.55513 0.651882 -0.412577 -1.835234
-----------------------------------------------------------------------------------
total drift: 0.090269 0.061999 0.021427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6693338827 eV
energy without entropy= -845.6809297691 energy(sigma->0) = -845.67319918
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.987 0.503 2.122
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 0.605 0.926 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.932 0.457 2.006
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 0.623 0.985 0.515 2.123
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
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 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.952 0.477 2.049
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.623 0.956 0.475 2.054
30 0.631 0.985 0.501 2.116
31 0.602 0.875 0.409 1.887
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 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 3.000 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.233 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.971 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 1.236 2.979 0.006 4.221
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 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.199
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 2.999 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 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.960 0.007 4.207
77 1.231 3.005 0.005 4.241
78 1.245 2.973 0.008 4.226
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 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 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.238 2.980 0.006 4.224
93 1.231 3.007 0.005 4.242
94 1.237 2.950 0.005 4.192
95 1.236 2.970 0.005 4.211
96 1.246 2.985 0.011 4.241
97 1.243 2.959 0.011 4.212
98 1.245 2.959 0.011 4.215
99 1.248 2.940 0.010 4.199
100 1.233 2.908 0.007 4.148
101 1.229 2.959 0.012 4.200
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 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.149 0.006 0.000 0.155
114 0.149 0.006 0.000 0.155
115 0.139 0.005 0.000 0.144
116 0.130 0.004 0.000 0.134
117 0.162 0.007 0.001 0.170
--------------------------------------------------
tot 108.06 239.13 16.03 363.22
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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): 1052.002
User time (sec): 858.434
System time (sec): 193.569
Elapsed time (sec): 1052.766
Maximum memory used (kb): 944944.
Average memory used (kb): N/A
Minor page faults: 299456
Major page faults: 0
Voluntary context switches: 23478