./iterations/neb0_image03_iter55_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 14:37:48
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 0.301 0.087 0.608- 55 1.62 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 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.346 0.536- 39 1.64 43 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 0.336 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 55 1.62 51 1.62 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 0.123 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 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.656 0.650- 92 1.63 97 1.63 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.575 0.507 0.694- 95 1.63 92 1.63 100 1.65 94 1.66
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.300 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.595- 10 1.62 7 1.64
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 0.198 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 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 0.388 0.689 0.567- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.859 0.519- 14 1.64 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.680- 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 0.201 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.923 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.661- 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 0.843 0.719 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.979 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.676 0.574 0.646- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.679- 31 1.66 10 1.66
95 0.565 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.264 0.581- 110 0.98 30 1.65
97 0.829 0.777 0.698- 112 0.97 24 1.63
98 0.122 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.648 0.634- 114 0.97 10 1.63
100 0.637 0.531 0.759- 115 0.98 31 1.65
101 0.402 0.662 0.792- 116 0.99 117 0.99
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.225 0.558- 96 0.98
111 0.079 0.013 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.150 0.269 0.675- 98 0.98
114 0.128 0.610 0.664- 99 0.97
115 0.737 0.536 0.762- 100 0.98
116 0.492 0.620 0.799- 101 0.99
117 0.396 0.660 0.750- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.300973710 0.086945770 0.608173040
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344840950 0.345620440 0.536256120
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336399080 0.589184180 0.619408360
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346911890 0.836535490 0.539493320
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813691700 0.122579950 0.616891110
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838081740 0.353708760 0.535878000
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821044900 0.656316510 0.649912530
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841493340 0.857006710 0.544555400
0.966215020 0.387269930 0.650805660
0.541631660 0.212816680 0.648172980
0.575211960 0.507204380 0.694479810
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300342590 0.186045200 0.551700710
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359520750 0.435280740 0.595030470
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197945120 0.407054430 0.513526050
0.266469850 0.070596270 0.356161400
0.149253990 0.071244720 0.636683270
0.013143400 0.145037230 0.335993460
0.895323110 0.231703060 0.658794390
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387711160 0.689007270 0.566980810
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375567370 0.944167030 0.591087240
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187564850 0.858685860 0.519279690
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925141450 0.538206900 0.679523390
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785245350 0.201478490 0.556132520
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923267010 0.428837470 0.585755040
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705416560 0.435975140 0.514330850
0.757940430 0.097847130 0.359697430
0.667448280 0.097558230 0.650522190
0.507396410 0.186302410 0.337791170
0.392395470 0.147619480 0.661499470
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.843121200 0.719482600 0.585057700
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886877400 0.979417330 0.593699690
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692818920 0.906737610 0.519171070
0.775356140 0.622372230 0.359647080
0.675849540 0.573923430 0.646301780
0.519321740 0.681792840 0.334086530
0.428572540 0.584832990 0.679178420
0.565486030 0.340617860 0.690564560
0.540570350 0.264085420 0.581048480
0.828527590 0.776893340 0.698302620
0.122469660 0.365257090 0.672769630
0.183896700 0.648369500 0.633650560
0.637333570 0.531105820 0.759131570
0.402322400 0.661860590 0.791824500
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
0.616084730 0.225437320 0.558317530
0.079185270 0.013440190 0.618988280
0.769176750 0.856533120 0.694939530
0.149613240 0.268543210 0.674833410
0.127906810 0.610289120 0.664215080
0.737039540 0.535970660 0.762039380
0.492424950 0.619574320 0.799275980
0.396157570 0.660410410 0.749682520
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
0.30097371 0.08694577 0.60817304
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34484095 0.34562044 0.53625612
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33639908 0.58918418 0.61940836
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34691189 0.83653549 0.53949332
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81369170 0.12257995 0.61689111
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83808174 0.35370876 0.53587800
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82104490 0.65631651 0.64991253
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84149334 0.85700671 0.54455540
0.96621502 0.38726993 0.65080566
0.54163166 0.21281668 0.64817298
0.57521196 0.50720438 0.69447981
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30034259 0.18604520 0.55170071
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35952075 0.43528074 0.59503047
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19794512 0.40705443 0.51352605
0.26646985 0.07059627 0.35616140
0.14925399 0.07124472 0.63668327
0.01314340 0.14503723 0.33599346
0.89532311 0.23170306 0.65879439
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38771116 0.68900727 0.56698081
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37556737 0.94416703 0.59108724
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18756485 0.85868586 0.51927969
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92514145 0.53820690 0.67952339
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78524535 0.20147849 0.55613252
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92326701 0.42883747 0.58575504
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70541656 0.43597514 0.51433085
0.75794043 0.09784713 0.35969743
0.66744828 0.09755823 0.65052219
0.50739641 0.18630241 0.33779117
0.39239547 0.14761948 0.66149947
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84312120 0.71948260 0.58505770
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88687740 0.97941733 0.59369969
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69281892 0.90673761 0.51917107
0.77535614 0.62237223 0.35964708
0.67584954 0.57392343 0.64630178
0.51932174 0.68179284 0.33408653
0.42857254 0.58483299 0.67917842
0.56548603 0.34061786 0.69056456
0.54057035 0.26408542 0.58104848
0.82852759 0.77689334 0.69830262
0.12246966 0.36525709 0.67276963
0.18389670 0.64836950 0.63365056
0.63733357 0.53110582 0.75913157
0.40232240 0.66186059 0.79182450
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
0.61608473 0.22543732 0.55831753
0.07918527 0.01344019 0.61898828
0.76917675 0.85653312 0.69493953
0.14961324 0.26854321 0.67483341
0.12790681 0.61028912 0.66421508
0.73703954 0.53597066 0.76203938
0.49242495 0.61957432 0.79927598
0.39615757 0.66041041 0.74968252
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93278414 0.84722741 14.24808337
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.36024057 3.36783617 12.56323678
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27798028 5.74119919 14.51130085
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.38042047 8.15146951 12.63907686
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92887231 1.19445826 14.45232752
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16653666 3.44665134 12.55437830
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00052424 6.39535809 15.22594278
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19978038 8.35094762 12.75766965
9.41510834 3.77368212 15.24686674
5.27783222 2.07375383 15.18518916
5.60504941 4.94236178 16.27005076
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92663431 1.81288396 12.92506769
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50328523 4.24151482 13.94018344
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92884059 3.96646862 12.03072397
2.59656749 0.68791265 8.34403531
1.45437864 0.69423135 14.91601191
0.12807350 1.41328918 7.87154726
8.72431489 2.25778876 15.43402415
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77798161 6.71390732 13.28304498
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65964863 9.20026567 13.84780271
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82769192 8.36730980 12.16551841
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01487433 5.24446026 15.91965653
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65168197 1.96327088 13.02889472
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99660919 4.17872954 13.72288164
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87380469 4.24828128 12.04957857
7.38561409 0.95345375 8.42687629
6.50382962 0.95063861 15.24022570
4.94423299 1.81539030 7.91366344
3.82362703 1.43845145 15.49739790
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.21564277 7.01086869 13.70654458
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64201719 9.54375588 13.90900635
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75104926 8.83554143 12.16297369
7.55531834 6.06459417 8.42569670
6.58569419 5.59249356 15.14135129
5.06043722 6.64360761 7.82687232
4.17614797 5.69879980 15.91157469
5.51027683 3.31908943 16.17832553
5.26749047 2.57333284 13.61261785
8.07343797 7.57029731 16.35961032
1.19338356 3.55918197 15.76143161
1.79194829 6.31791989 14.84496255
6.21038225 5.17526506 17.78469150
3.92035821 6.44938138 18.55061100
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
6.00332676 2.19673339 13.08008443
0.77160661 0.13096551 14.50145935
7.49510439 8.34633281 16.28082093
1.45787929 2.61677097 15.80978118
1.24636489 5.94685248 15.56101835
7.18194913 5.22266962 17.85281474
4.79834629 6.03733044 18.72518189
3.86028613 6.43525037 17.56332218
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
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) : 0.4235893E+04 (-0.2386689E+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 = 46091.70572247
-Hartree energ DENC = -76195.83745655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13000654
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01713500
eigenvalues EBANDS = -1933.18247527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.89284860 eV
energy without entropy = 4235.87571360 energy(sigma->0) = 4235.88713694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4666009E+04 (-0.4566373E+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 = 46091.70572247
-Hartree energ DENC = -76195.83745655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13000654
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02431986
eigenvalues EBANDS = -6599.19901038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.11650165 eV
energy without entropy = -430.14082151 energy(sigma->0) = -430.12460827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129401E+03 (-0.5107291E+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 = 46091.70572247
-Hartree energ DENC = -76195.83745655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13000654
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168233
eigenvalues EBANDS = -7112.12652249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.05665129 eV
energy without entropy = -943.06833362 energy(sigma->0) = -943.06054540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1223457E+02 (-0.1218884E+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 = 46091.70572247
-Hartree energ DENC = -76195.83745655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13000654
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166281
eigenvalues EBANDS = -7124.36107769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.29122601 eV
energy without entropy = -955.30288882 energy(sigma->0) = -955.29511361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4022402E+00 (-0.4017006E+00)
number of electron 559.9999868 magnetization
augmentation part 51.8867503 magnetization
Broyden mixing:
rms(total) = 0.81258E+01 rms(broyden)= 0.81201E+01
rms(prec ) = 0.84372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -76195.83745655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.13000654
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01165983
eigenvalues EBANDS = -7124.76331491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69346621 eV
energy without entropy = -955.70512604 energy(sigma->0) = -955.69735282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080328E+03 (-0.4703753E+02)
number of electron 559.9999894 magnetization
augmentation part 42.2492611 magnetization
Broyden mixing:
rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -77497.51778912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.04685625
PAW double counting = 45922.96532980 -45526.33368729
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.25584967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.66065073 eV
energy without entropy = -847.67224655 energy(sigma->0) = -847.66451600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4614431E+00 (-0.1445532E+01)
number of electron 559.9999896 magnetization
augmentation part 41.5679957 magnetization
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -77703.92997768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.20800106
PAW double counting = 65612.76002074 -65215.80854983
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.86319120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19920759 eV
energy without entropy = -847.21080345 energy(sigma->0) = -847.20307288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3340676E+00 (-0.9636965E-01)
number of electron 559.9999895 magnetization
augmentation part 41.7814376 magnetization
Broyden mixing:
rms(total) = 0.59329E+00 rms(broyden)= 0.59327E+00
rms(prec ) = 0.61052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
1.0861 1.0861 2.4969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -77798.79467266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15943425
PAW double counting = 75652.13516791 -75255.24233716
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.55722169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86514003 eV
energy without entropy = -846.87673589 energy(sigma->0) = -846.86900532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4518101E-01 (-0.4073896E-01)
number of electron 559.9999896 magnetization
augmentation part 41.7071066 magnetization
Broyden mixing:
rms(total) = 0.85499E-01 rms(broyden)= 0.85452E-01
rms(prec ) = 0.96058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.5221 1.0370 1.0370 1.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -77920.50085847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04376459
PAW double counting = 83485.84655105 -83089.53076952
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5372.11313599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81995902 eV
energy without entropy = -846.83155489 energy(sigma->0) = -846.82382431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6926165E-02 (-0.7501263E-02)
number of electron 559.9999896 magnetization
augmentation part 41.6634495 magnetization
Broyden mixing:
rms(total) = 0.60285E-01 rms(broyden)= 0.60256E-01
rms(prec ) = 0.68358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
2.5535 1.6330 1.0240 1.0240 0.6440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -77943.16644493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61076761
PAW double counting = 83075.22127215 -82678.87105374
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5350.05591560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82688519 eV
energy without entropy = -846.83848105 energy(sigma->0) = -846.83075047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6639548E-04 (-0.6684948E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6769512 magnetization
Broyden mixing:
rms(total) = 0.34887E-01 rms(broyden)= 0.34884E-01
rms(prec ) = 0.43552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.5072 2.2223 1.0349 1.0349 1.0098 1.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -77952.98110863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70619753
PAW double counting = 82870.54750845 -82474.11844368
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5340.41546179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82681879 eV
energy without entropy = -846.83841465 energy(sigma->0) = -846.83068408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1396341E-02 (-0.7107552E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6771180 magnetization
Broyden mixing:
rms(total) = 0.11990E-01 rms(broyden)= 0.11978E-01
rms(prec ) = 0.21048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
2.9318 2.5235 1.1422 1.1422 0.9044 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -77969.43700649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84991841
PAW double counting = 82539.90040862 -82143.40478934
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5324.17123566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82821513 eV
energy without entropy = -846.83981100 energy(sigma->0) = -846.83208042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3645014E-02 (-0.4551660E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6823228 magnetization
Broyden mixing:
rms(total) = 0.13659E-01 rms(broyden)= 0.13653E-01
rms(prec ) = 0.17767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
3.1218 2.5432 1.1186 1.1186 1.1469 1.1469 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -77981.57106047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91755029
PAW double counting = 82433.40728339 -82036.86128474
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5312.15883794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83186015 eV
energy without entropy = -846.84345601 energy(sigma->0) = -846.83572544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4360816E-02 (-0.3008242E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6823616 magnetization
Broyden mixing:
rms(total) = 0.96362E-02 rms(broyden)= 0.96279E-02
rms(prec ) = 0.12451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
3.3998 2.4843 2.0171 1.1245 1.1245 0.9097 1.0396 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -77988.61106249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94136577
PAW double counting = 82479.50375693 -82082.95523843
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5305.14953207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83622096 eV
energy without entropy = -846.84781683 energy(sigma->0) = -846.84008625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4676252E-02 (-0.1099257E-03)
number of electron 559.9999896 magnetization
augmentation part 41.6797559 magnetization
Broyden mixing:
rms(total) = 0.34031E-02 rms(broyden)= 0.33970E-02
rms(prec ) = 0.54994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
4.7462 2.7424 2.5048 1.0932 1.0932 1.0668 1.0668 0.9088 0.9088 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -77996.20339947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97554702
PAW double counting = 82571.45302097 -82174.91359779
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5297.58695727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84089722 eV
energy without entropy = -846.85249308 energy(sigma->0) = -846.84476250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2618661E-02 (-0.4747495E-04)
number of electron 559.9999896 magnetization
augmentation part 41.6786761 magnetization
Broyden mixing:
rms(total) = 0.38420E-02 rms(broyden)= 0.38405E-02
rms(prec ) = 0.45158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
5.3050 2.8306 2.4721 1.0424 1.0424 1.2144 1.0063 1.0063 1.1235 0.8613
0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -78000.85676161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98166308
PAW double counting = 82599.39250095 -82202.85710573
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.93830190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84351588 eV
energy without entropy = -846.85511174 energy(sigma->0) = -846.84738117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1062127E-02 (-0.2271568E-04)
number of electron 559.9999896 magnetization
augmentation part 41.6786565 magnetization
Broyden mixing:
rms(total) = 0.25914E-02 rms(broyden)= 0.25895E-02
rms(prec ) = 0.30677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6886
5.5649 2.8118 2.4633 1.3314 1.0190 1.0190 1.1529 1.1529 1.0458 1.0458
0.8282 0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -78001.97775768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97607707
PAW double counting = 82582.60865160 -82186.07414120
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.81189712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84457800 eV
energy without entropy = -846.85617387 energy(sigma->0) = -846.84844329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6612444E-03 (-0.3216144E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6789931 magnetization
Broyden mixing:
rms(total) = 0.14325E-02 rms(broyden)= 0.14322E-02
rms(prec ) = 0.18331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8364
6.6707 3.1104 2.4795 2.4795 0.9673 0.9673 1.1745 1.1745 0.8648 0.9804
0.9804 1.0119 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -78002.62260832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97283873
PAW double counting = 82571.93639745 -82175.40202264
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.16433380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84523925 eV
energy without entropy = -846.85683511 energy(sigma->0) = -846.84910454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.6135661E-03 (-0.4028492E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6793336 magnetization
Broyden mixing:
rms(total) = 0.72741E-03 rms(broyden)= 0.72669E-03
rms(prec ) = 0.89937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8422
7.0115 3.3857 2.5833 2.4778 0.9867 0.9867 1.1893 1.1893 1.0257 1.0257
1.0998 1.0998 0.8647 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -78003.39399170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96976815
PAW double counting = 82564.48634073 -82167.95276049
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.38969883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84585281 eV
energy without entropy = -846.85744868 energy(sigma->0) = -846.84971810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1181216E-03 (-0.3349920E-05)
number of electron 559.9999896 magnetization
augmentation part 41.6791186 magnetization
Broyden mixing:
rms(total) = 0.64273E-03 rms(broyden)= 0.64151E-03
rms(prec ) = 0.72808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8080
7.2830 3.5615 2.7897 2.4825 1.2214 1.2214 0.9814 0.9814 1.1967 1.0725
0.9342 0.9342 0.9156 0.8672 0.6777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -78003.59708253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97237519
PAW double counting = 82566.09702375 -82169.56357275
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.18920392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84597094 eV
energy without entropy = -846.85756680 energy(sigma->0) = -846.84983622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4306764E-04 (-0.3433405E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6792293 magnetization
Broyden mixing:
rms(total) = 0.57526E-03 rms(broyden)= 0.57522E-03
rms(prec ) = 0.62538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
7.3685 3.7578 2.8118 2.4525 1.6867 0.9704 0.9704 1.1987 1.1987 0.9741
0.9741 1.0510 1.0510 0.8530 0.8657 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -78003.66491897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97248045
PAW double counting = 82565.03919944 -82168.50472233
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.12254192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84601400 eV
energy without entropy = -846.85760987 energy(sigma->0) = -846.84987929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2237617E-04 (-0.2085100E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6792626 magnetization
Broyden mixing:
rms(total) = 0.27055E-03 rms(broyden)= 0.27045E-03
rms(prec ) = 0.30695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8921
7.7680 4.6214 2.9374 2.4947 2.2561 0.9849 0.9849 1.1556 1.1556 0.9831
0.9831 1.0944 1.0192 1.0192 1.0035 0.8520 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -78003.71967423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97303938
PAW double counting = 82567.34925174 -82170.81416997
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.06897263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84603638 eV
energy without entropy = -846.85763225 energy(sigma->0) = -846.84990167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9775606E-05 (-0.1646739E-06)
number of electron 559.9999896 magnetization
augmentation part 41.6792626 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.70572247
-Hartree energ DENC = -78003.78761011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97391386
PAW double counting = 82568.13969986 -82171.60431801
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.00222108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84604616 eV
energy without entropy = -846.85764202 energy(sigma->0) = -846.84991144
--------------------------------------------------------------------------------------------------------
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 -90.3502 2 -90.3239 3 -90.2538 4 -89.9575 5 -90.1149
6 -90.2342 7 -90.4503 8 -90.2085 9 -90.2638 10 -90.2764
11 -89.9295 12 -90.4857 13 -90.2212 14 -90.3935 15 -90.4882
16 -90.3061 17 -91.2429 18 -89.9713 19 -90.4408 20 -90.2059
21 -90.5212 22 -90.2744 23 -90.1940 24 -90.7352 25 -89.9500
26 -90.6219 27 -90.1993 28 -91.2503 29 -90.8574 30 -90.6406
31 -90.6252 32 -75.4405 33 -76.3773 34 -76.1704 35 -76.0415
36 -76.4536 37 -76.1640 38 -76.1614 39 -75.9631 40 -76.0691
41 -76.3016 42 -76.0784 43 -75.7629 44 -76.2263 45 -76.3609
46 -76.2293 47 -76.7957 48 -75.4689 49 -76.0185 50 -76.1202
51 -76.2057 52 -76.4206 53 -76.2216 54 -76.1778 55 -76.2213
56 -76.0567 57 -76.3739 58 -76.0580 59 -76.3775 60 -76.1469
61 -76.0957 62 -76.6106 63 -75.4696 64 -76.5453 65 -76.1521
66 -76.9869 67 -76.5059 68 -76.4680 69 -76.1359 70 -76.6736
71 -76.0803 72 -76.4184 73 -76.0649 74 -76.6017 75 -76.3026
76 -76.8290 77 -76.3176 78 -76.4050 79 -75.4942 80 -76.1490
81 -76.1054 82 -76.6021 83 -76.4877 84 -76.2799 85 -76.1797
86 -76.9975 87 -76.0555 88 -76.5793 89 -76.0469 90 -76.5438
91 -76.2072 92 -76.3669 93 -76.2154 94 -76.3799 95 -76.6074
96 -76.5611 97 -76.4119 98 -76.4070 99 -76.0583 100 -76.4368
101 -74.3962 102 -38.9279 103 -40.6601 104 -38.9634 105 -40.6129
106 -38.9416 107 -40.7080 108 -38.9691 109 -40.6868 110 -40.5037
111 -40.3625 112 -40.6592 113 -40.2715 114 -40.1316 115 -40.6496
116 -38.3285 117 -38.3299
E-fermi : -0.9857 XC(G=0): -6.1411 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.1541 1.99999
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305 5.8498 0.00000
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308 6.0121 0.00000
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310 6.1094 0.00000
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313 6.2241 0.00000
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315 6.3054 0.00000
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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
19.215 26.814 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.814 37.422 -0.003 -0.000 -0.002 -0.005 -0.000 -0.003
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-0.000 -0.000 -0.000 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.019 0.075 -0.081 -0.008 -0.033
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0.199 -0.117 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.976 0.046 -0.009 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57700.70829 57627.94696-69237.13803 -71.56081 433.12717 -182.72456
Hartree 67621.35344 67311.49580-56928.93905 -1.11794 466.42813 -117.64876
E(xc) -2611.01841 -2609.64478 -2611.16179 0.63372 -0.10728 -0.48410
Local ************************118259.91963 83.00378 -919.17251 265.53395
n-local -800.17574 -794.45759 -781.15829 -10.58081 -4.96792 0.87358
augment 335.19753 332.06092 329.90750 0.59347 1.74638 2.06196
Kinetic 10528.96286 10479.04356 10444.10802 7.20553 26.78123 29.22614
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7762050 -23.2492301 -40.8648221 8.1769329 3.8352075 -3.1617834
in kB -12.8031630 -16.7450635 -29.4325463 5.8893675 2.7622761 -2.2772480
external PRESSURE = -19.6602576 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
-----------------------------------------------------------------------------------------------
0.471E+01 0.112E+02 0.735E+02 -.422E+01 -.103E+02 -.734E+02 -.462E+00 -.764E+00 -.206E-01 -.485E-04 -.108E-03 -.266E-03
0.240E+01 0.782E+01 0.231E+03 -.256E+01 -.761E+01 -.231E+03 0.773E-01 -.262E+00 -.298E+00 0.115E-04 -.274E-04 0.195E-03
0.472E+02 0.567E+02 -.455E+03 -.468E+02 -.579E+02 0.455E+03 -.418E+00 0.112E+01 -.198E-01 0.829E-04 -.232E-03 0.420E-03
0.240E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.315E+00 -.271E+01 0.147E+01 -.396E-04 -.384E-04 0.152E-03
0.169E+02 -.954E+00 -.773E+02 -.142E+02 0.224E+01 0.778E+02 -.279E+01 -.757E+00 -.109E+01 -.769E-04 -.116E-04 -.417E-03
0.818E+01 0.277E+00 0.375E+03 -.800E+01 -.942E-01 -.376E+03 -.184E+00 -.171E+00 0.302E+00 -.219E-04 -.658E-04 0.463E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.195E-04 0.642E-04 -.215E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.491E-05 -.525E-04 -.313E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.168E-04 -.495E-04 -.646E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.225E-04 -.335E-04 -.496E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.193E-04 0.720E-04 -.144E-03
-.334E+02 0.380E+02 -.267E+02 0.392E+02 -.409E+02 0.223E+02 -.576E+01 0.290E+01 0.441E+01 0.394E-04 -.645E-04 -.205E-04
0.446E+02 0.551E+02 -.969E+02 -.504E+02 -.598E+02 0.937E+02 0.579E+01 0.469E+01 0.325E+01 -.190E-04 -.107E-03 0.382E-04
0.460E+02 -.769E+02 -.147E+03 -.509E+02 0.837E+02 0.146E+03 0.488E+01 -.674E+01 0.409E+00 -.102E-03 -.354E-04 0.145E-03
-.241E+02 0.749E+02 -.163E+03 0.265E+02 -.826E+02 0.164E+03 -.237E+01 0.776E+01 -.520E+00 0.443E-04 0.948E-05 0.263E-03
0.365E+02 0.115E+01 -.195E+03 -.411E+02 -.415E+01 0.201E+03 0.479E+01 0.299E+01 -.605E+01 0.215E-05 0.386E-04 0.314E-03
-.918E+02 -.363E+01 -.157E+03 0.998E+02 0.415E+01 0.158E+03 -.816E+01 -.430E+00 -.855E+00 -.677E-04 0.536E-04 0.183E-03
-.530E+02 0.159E+02 -.141E+03 0.596E+02 -.189E+02 0.142E+03 -.703E+01 0.328E+01 -.163E+01 -.138E-03 0.550E-04 0.157E-03
0.281E+02 -.280E+02 -.703E+02 -.289E+02 0.281E+02 0.632E+02 0.736E+00 -.732E-02 0.773E+01 -.835E-04 0.778E-04 0.321E-03
-----------------------------------------------------------------------------------------------
-.133E+03 -.313E+02 0.101E+03 0.384E-12 0.604E-13 -.568E-12 0.133E+03 0.314E+02 -.101E+03 -.625E-03 0.103E-02 0.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.031957 0.089883 0.024428
3.63426 1.19171 7.19257 -0.079090 -0.056114 -0.097839
2.93278 0.84723 14.24808 -0.033107 -0.006032 -0.039484
0.97123 3.85722 3.50329 -0.011257 -0.027329 -0.043743
0.90298 3.70573 10.83359 -0.024172 0.527628 -0.547560
3.41744 3.59745 5.35298 -0.004763 0.011260 -0.099678
3.36024 3.36784 12.56324 -0.074467 -0.025521 0.041676
1.24822 6.13428 8.94548 -0.101959 -0.189195 0.214347
3.69168 6.06675 7.18110 -0.039809 0.005402 0.019532
3.27798 5.74120 14.51130 0.060390 -0.023210 0.003494
1.09875 8.71490 3.43082 -0.001819 -0.012420 -0.058787
0.85291 8.51974 10.85694 0.506863 -0.318952 0.021125
3.49687 8.47842 5.34982 -0.014168 -0.035571 -0.104085
3.38042 8.15147 12.63908 -0.046152 0.023614 0.033147
6.08082 1.67149 9.05690 0.020617 -0.052147 -0.239306
8.46497 0.94761 7.21716 0.067753 -0.031674 -0.135307
7.92887 1.19446 14.45233 0.050824 0.017631 0.020340
5.80672 3.57953 3.47663 0.043287 -0.015195 -0.032151
5.83939 4.12208 10.79654 -0.266537 0.864111 -0.246526
8.24510 3.37049 5.37307 0.017349 0.062682 -0.103232
8.16654 3.44665 12.55438 0.014789 -0.006460 0.006415
6.15272 6.59847 9.01979 -0.057636 -0.084372 0.089764
8.52731 5.87548 7.14392 0.066461 0.015513 0.003599
8.00052 6.39536 15.22594 0.021257 -0.090929 -0.092475
5.87792 8.45681 3.45466 0.041652 -0.007252 -0.022315
5.74215 8.99612 10.84903 0.368378 -0.646312 0.562957
8.34349 8.26946 5.30158 -0.000557 0.010681 -0.126434
8.19978 8.35095 12.75767 0.047733 0.019483 -0.047783
9.41511 3.77368 15.24687 0.019678 -0.082907 0.032221
5.27783 2.07375 15.18519 0.022794 -0.024041 -0.058223
5.60505 4.94236 16.27005 -0.174620 0.145913 -0.177231
0.68906 0.15158 2.41805 -0.010585 -0.018844 0.027267
0.78567 0.28331 10.26951 -0.091778 -0.038124 0.035969
2.92915 2.34931 6.28508 0.005744 0.002315 0.045237
2.92663 1.81288 12.92507 -0.050164 -0.030543 -0.028678
1.49618 2.62137 2.51760 0.004299 0.040399 0.017741
1.51343 2.69829 9.71899 -0.027035 -0.162922 -0.060941
4.06631 4.77389 6.27283 0.022395 -0.066951 -0.000196
3.50329 4.24151 13.94018 -0.034406 0.076978 -0.018249
4.52441 3.01355 4.30959 0.028334 -0.022390 0.021939
4.36128 3.65678 11.25752 -0.458038 -0.653385 1.167675
2.16173 4.24702 4.55125 -0.035320 0.020089 0.028992
1.92884 3.96647 12.03072 0.008540 -0.004426 -0.034535
2.59657 0.68791 8.34404 0.015426 -0.004252 -0.001395
1.45438 0.69423 14.91601 0.016265 -0.022421 -0.033245
0.12807 1.41329 7.87155 -0.026075 0.024592 -0.005463
8.72431 2.25779 15.43402 -0.016656 0.033114 -0.020416
0.48642 5.07362 2.56712 -0.004552 -0.018994 0.031409
0.68239 5.13945 10.10047 -0.278191 0.151179 -0.452337
2.99592 7.23511 6.28094 -0.013324 0.044849 0.001611
3.77798 6.71391 13.28304 -0.055093 -0.044211 -0.033676
1.60715 7.43449 2.49554 0.003117 0.004798 0.028993
1.39514 7.58721 9.65202 -0.057058 0.122948 -0.023901
4.10124 9.67208 6.28252 0.020717 -0.020431 0.034564
3.65965 9.20027 13.84780 -0.040291 0.025219 -0.019343
4.63566 7.89038 4.34491 0.009561 0.003365 0.041470
4.27747 8.48321 11.32740 0.202830 -0.078068 -0.048465
2.26703 9.11407 4.49902 -0.012274 0.024907 0.042851
1.82769 8.36731 12.16552 0.016534 -0.044901 0.007940
2.69151 5.62938 8.39388 0.063513 0.017430 -0.060918
0.27148 6.26216 7.65740 -0.013062 0.058828 -0.073646
9.01487 5.24446 15.91966 0.019054 -0.043871 0.004655
5.42859 9.62889 2.44543 0.011741 -0.014204 0.020293
5.59987 0.78541 10.34024 0.070105 -0.057274 0.253457
7.95691 1.90265 6.00586 -0.025872 0.018763 0.051374
7.65168 1.96327 13.02889 0.008046 0.007950 0.019305
6.33020 2.31104 2.53359 -0.014697 0.026566 0.015289
6.41125 3.16724 9.60722 0.080897 -0.049128 0.208349
8.55761 4.33848 6.64003 -0.012900 -0.085293 -0.023669
8.99661 4.17873 13.72288 0.052088 0.027193 0.012745
9.49345 3.21236 4.35201 0.045600 -0.033281 0.012047
9.21417 3.18482 11.40914 1.106501 -0.317193 -1.746123
6.97112 3.95283 4.55476 -0.037969 0.012788 0.024272
6.87380 4.24828 12.04958 0.004390 0.009130 0.004372
7.38561 0.95345 8.42688 -0.094560 0.027653 0.092744
6.50383 0.95064 15.24023 0.068341 -0.110508 -0.039143
4.94423 1.81539 7.91366 0.082522 0.017681 0.099604
3.82363 1.43845 15.49740 -0.044598 0.038141 0.002570
5.39188 4.76836 2.47371 -0.006644 -0.006085 -0.000830
5.71996 5.64559 10.25988 -0.202289 0.057706 -0.328699
8.04192 6.78240 5.88734 -0.033524 0.036753 0.013460
8.21564 7.01087 13.70654 0.056320 0.000376 -0.037705
6.37031 7.17392 2.51569 0.011652 0.021289 0.021288
6.31022 8.09821 9.62411 -0.005977 0.130264 -0.034139
8.65981 9.20799 6.59356 0.012335 -0.017445 0.033019
8.64202 9.54376 13.90901 0.008652 0.022222 -0.008895
9.59077 8.13619 4.28109 0.057479 -0.027995 0.029392
9.11864 8.07752 11.38299 -0.668623 0.501589 1.613541
7.07350 8.86620 4.48648 -0.047481 0.039095 0.009734
6.75105 8.83554 12.16297 0.022536 -0.018727 0.017404
7.55532 6.06459 8.42570 -0.027927 -0.006368 0.008280
6.58569 5.59249 15.14135 0.080129 -0.082020 -0.177514
5.06044 6.64361 7.82687 0.015476 0.022880 -0.033548
4.17615 5.69880 15.91157 0.202528 -0.084691 0.127855
5.51028 3.31909 16.17833 0.156468 -0.006636 -0.060122
5.26749 2.57333 13.61262 -0.050648 -0.079646 -0.111910
8.07344 7.57030 16.35961 -0.040832 -0.047435 0.023640
1.19338 3.55918 15.76143 0.022820 -0.013246 -0.016790
1.79195 6.31792 14.84496 0.032160 -0.007736 -0.001537
6.21038 5.17527 17.78469 -0.122111 0.229774 -0.134049
3.92036 6.44938 18.55061 0.080160 0.035639 -0.063697
0.99677 1.09538 2.51430 0.003629 -0.015571 -0.015041
1.93781 2.90544 1.70088 0.007832 -0.015577 -0.007644
0.92650 5.96792 2.56807 0.010604 0.011142 -0.013286
2.03831 7.68318 1.66149 0.000841 -0.016659 0.000740
5.76374 0.82128 2.53251 0.003543 -0.014865 -0.029594
6.70644 2.57656 1.67841 0.000185 -0.011941 -0.000015
5.76637 5.69054 2.53888 0.013840 0.018163 -0.013315
6.75992 7.42664 1.66255 0.003936 -0.020137 0.001305
6.00333 2.19673 13.08008 -0.004855 -0.023991 -0.037467
0.77161 0.13097 14.50146 -0.023326 -0.009738 0.002717
7.49510 8.34633 16.28082 -0.018903 -0.001135 -0.013433
1.45788 2.61677 15.80978 -0.003178 0.022614 -0.003845
1.24636 5.94685 15.56102 0.144496 -0.019409 0.131477
7.18195 5.22267 17.85281 -0.126164 0.097156 0.027219
4.79835 6.03733 18.72518 -0.435080 0.271916 -0.052752
3.86029 6.43525 17.56332 -0.113791 0.075044 0.703473
-----------------------------------------------------------------------------------
total drift: 0.030120 0.077377 -0.007527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8460461554 eV
energy without entropy= -846.8576420207 energy(sigma->0) = -846.84991144
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.962 0.488 2.071
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.110
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.112
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 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.947 0.471 2.037
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.957 0.474 2.056
30 0.630 0.986 0.502 2.118
31 0.623 0.964 0.486 2.073
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
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 1.236 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.971 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 2.985 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.989 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.195
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 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.224
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 2.976 0.005 4.211
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 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.987 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.236 2.970 0.006 4.211
95 1.234 2.999 0.005 4.238
96 1.245 2.986 0.010 4.241
97 1.243 2.957 0.011 4.211
98 1.245 2.958 0.011 4.215
99 1.241 2.966 0.010 4.217
100 1.240 2.962 0.010 4.213
101 1.249 2.930 0.015 4.193
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.152 0.006 0.000 0.158
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.12 239.34 16.12 363.58
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1068.943
User time (sec): 883.822
System time (sec): 185.121
Elapsed time (sec): 1070.313
Maximum memory used (kb): 943804.
Average memory used (kb): N/A
Minor page faults: 305243
Major page faults: 0
Voluntary context switches: 23116