iterations/neb0_image03_iter20_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 02:05:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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 0.347 0.536- 39 1.64 43 1.64 35 1.66 41 1.68
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.590 0.619- 39 1.61 99 1.64 51 1.65 94 1.70
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.651- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.215 0.649- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.574 0.510 0.699- 92 1.64 95 1.64 100 1.67 94 1.69
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.437 0.595- 10 1.61 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.68
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 0.687 0.564- 14 1.62 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 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- 12 1.63 14 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.923 0.537 0.680- 29 1.67 24 1.69
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.428 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.63 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 0.670 0.579 0.649- 24 1.63 31 1.64
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.426 0.587 0.680- 31 1.69 10 1.70
95 0.565 0.343 0.692- 30 1.61 31 1.64
96 0.541 0.267 0.582- 110 0.98 30 1.66
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.175 0.644 0.629- 114 0.97 10 1.64
100 0.651 0.513 0.763- 115 0.98 31 1.67
101 0.393 0.670 0.791- 117 0.97 116 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 0.615 0.227 0.559- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.662- 99 0.97
115 0.750 0.528 0.768- 100 0.98
116 0.480 0.619 0.795- 101 0.99
117 0.386 0.674 0.750- 101 0.97
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
0.302344720 0.087880810 0.608649280
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344229650 0.346535310 0.536421850
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.332304720 0.590440420 0.618747760
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344932610 0.838713600 0.539144730
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814259700 0.121418560 0.616688260
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837344570 0.352698150 0.535784340
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.817980490 0.656031320 0.650718920
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840494400 0.855929810 0.544475040
0.965200100 0.386551870 0.650837720
0.542897100 0.215070880 0.649414950
0.573816630 0.510461820 0.699117170
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301183270 0.186469810 0.552047110
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357656900 0.437022480 0.595003010
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197281100 0.406917630 0.513582410
0.266469850 0.070596270 0.356161400
0.151269430 0.070711260 0.637527620
0.013143400 0.145037230 0.335993460
0.896643320 0.230203960 0.658356400
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378381490 0.687376730 0.564486270
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375892190 0.944221450 0.591342790
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185939310 0.864003680 0.519663720
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923477480 0.537496570 0.679517330
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784535180 0.200400880 0.556013430
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922005170 0.428093220 0.585796140
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.704880220 0.435645640 0.514439080
0.757940430 0.097847130 0.359697430
0.668113450 0.096912640 0.650753890
0.507396410 0.186302410 0.337791170
0.392749940 0.149212710 0.662109490
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837224710 0.718368640 0.585150690
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886656860 0.978108460 0.593571760
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692132850 0.906496620 0.519165440
0.775356140 0.622372230 0.359647080
0.669897070 0.578632560 0.649269660
0.519321740 0.681792840 0.334086530
0.426061900 0.587359310 0.679747100
0.564561230 0.343322660 0.692033650
0.541057920 0.267084630 0.582094810
0.828988540 0.778654100 0.698693340
0.121320260 0.366234480 0.673462770
0.174976150 0.643578250 0.628750500
0.651336130 0.513190480 0.762697360
0.392526040 0.670224890 0.790726990
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
0.615254850 0.226658320 0.559151460
0.081621250 0.013675220 0.619237810
0.767539730 0.856980060 0.694690340
0.149184870 0.269728640 0.675234080
0.122044760 0.612411150 0.661601660
0.750350350 0.528300620 0.767565070
0.479969970 0.619285220 0.794926580
0.385733320 0.673609190 0.749604010
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
0.30234472 0.08788081 0.60864928
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34422965 0.34653531 0.53642185
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33230472 0.59044042 0.61874776
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34493261 0.83871360 0.53914473
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81425970 0.12141856 0.61668826
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83734457 0.35269815 0.53578434
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81798049 0.65603132 0.65071892
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84049440 0.85592981 0.54447504
0.96520010 0.38655187 0.65083772
0.54289710 0.21507088 0.64941495
0.57381663 0.51046182 0.69911717
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30118327 0.18646981 0.55204711
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35765690 0.43702248 0.59500301
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19728110 0.40691763 0.51358241
0.26646985 0.07059627 0.35616140
0.15126943 0.07071126 0.63752762
0.01314340 0.14503723 0.33599346
0.89664332 0.23020396 0.65835640
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37838149 0.68737673 0.56448627
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37589219 0.94422145 0.59134279
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18593931 0.86400368 0.51966372
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92347748 0.53749657 0.67951733
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78453518 0.20040088 0.55601343
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92200517 0.42809322 0.58579614
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70488022 0.43564564 0.51443908
0.75794043 0.09784713 0.35969743
0.66811345 0.09691264 0.65075389
0.50739641 0.18630241 0.33779117
0.39274994 0.14921271 0.66210949
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83722471 0.71836864 0.58515069
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88665686 0.97810846 0.59357176
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69213285 0.90649662 0.51916544
0.77535614 0.62237223 0.35964708
0.66989707 0.57863256 0.64926966
0.51932174 0.68179284 0.33408653
0.42606190 0.58735931 0.67974710
0.56456123 0.34332266 0.69203365
0.54105792 0.26708463 0.58209481
0.82898854 0.77865410 0.69869334
0.12132026 0.36623448 0.67346277
0.17497615 0.64357825 0.62875050
0.65133613 0.51319048 0.76269736
0.39252604 0.67022489 0.79072699
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
0.61525485 0.22665832 0.55915146
0.08162125 0.01367522 0.61923781
0.76753973 0.85698006 0.69469034
0.14918487 0.26972864 0.67523408
0.12204476 0.61241115 0.66160166
0.75035035 0.52830062 0.76756507
0.47996997 0.61928522 0.79492658
0.38573332 0.67360919 0.74960401
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94614370 0.85633873 14.25924056
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35428386 3.37675095 12.56711945
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.23808353 5.75344039 14.49582452
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36113373 8.17269371 12.63091021
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93440708 1.18314130 14.44757522
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.15935344 3.43680364 12.55218407
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97066365 6.39257911 15.24483463
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19004639 8.34045397 12.75578701
9.40521864 3.76668512 15.24761784
5.29016307 2.09571948 15.21428564
5.59145286 4.97410332 16.37869334
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93482616 1.81702150 12.93318304
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48512328 4.25848689 13.93954012
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92237017 3.96513560 12.03204436
2.59656749 0.68791265 8.34403531
1.47401773 0.68903315 14.93579307
0.12807350 1.41328918 7.87154726
8.73717944 2.24318105 15.42376307
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68707032 6.69801882 13.22460370
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66281378 9.20079596 13.85378965
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81185214 8.41912834 12.17451534
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99866008 5.23753858 15.91951456
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64476185 1.95277030 13.02610471
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98431342 4.17147733 13.72384451
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86857843 4.24507052 12.05211415
7.38561409 0.95345375 8.42687629
6.51031125 0.94434778 15.24565389
4.94423299 1.81539030 7.91366344
3.82708110 1.45397639 15.51168926
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15818549 7.00001391 13.70872312
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63986817 9.53100183 13.90600925
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74436397 8.83319314 12.16284180
7.55531834 6.06459417 8.42569670
6.52769142 5.63838083 15.21088183
5.06043722 6.64360761 7.82687232
4.15168349 5.72341707 15.92489754
5.50126528 3.34544586 16.21274290
5.27224151 2.60255810 13.63713094
8.07792961 7.58745472 16.36876399
1.18218344 3.56870597 15.77767027
1.70502360 6.27123241 14.73016551
6.34682768 5.00069226 17.86822969
3.82489934 6.53088580 18.52489889
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
5.99524014 2.20863120 13.09962148
0.79534358 0.13325572 14.50730526
7.47915274 8.35068794 16.27498298
1.45370511 2.62832218 15.81916795
1.18924320 5.96753022 15.49979198
7.31165392 5.14793030 17.98226884
4.67698098 6.03451335 18.62328554
3.75870890 6.56386350 17.56148287
--------------------------------------------------------------------------------------------------------
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 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4230068E+04 (-0.2386097E+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 = 45858.95552224
-Hartree energ DENC = -75970.44491864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66945459
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00947075
eigenvalues EBANDS = -1931.18137995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.06806540 eV
energy without entropy = 4230.05859465 energy(sigma->0) = 4230.06490848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4658981E+04 (-0.4561943E+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 = 45858.95552224
-Hartree energ DENC = -75970.44491864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66945459
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01411916
eigenvalues EBANDS = -6590.16718148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.91308772 eV
energy without entropy = -428.92720688 energy(sigma->0) = -428.91779411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5136893E+03 (-0.5114438E+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 = 45858.95552224
-Hartree energ DENC = -75970.44491864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66945459
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01266871
eigenvalues EBANDS = -7103.85498355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.60234024 eV
energy without entropy = -942.61500895 energy(sigma->0) = -942.60656315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230145E+02 (-0.1225469E+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 = 45858.95552224
-Hartree energ DENC = -75970.44491864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66945459
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01256117
eigenvalues EBANDS = -7116.15632641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.90379064 eV
energy without entropy = -954.91635181 energy(sigma->0) = -954.90797770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4055156E+00 (-0.4049667E+00)
number of electron 559.9999773 magnetization
augmentation part 51.8794057 magnetization
Broyden mixing:
rms(total) = 0.81121E+01 rms(broyden)= 0.81065E+01
rms(prec ) = 0.84244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -75970.44491864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66945459
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01252684
eigenvalues EBANDS = -7116.56180771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.30930627 eV
energy without entropy = -955.32183311 energy(sigma->0) = -955.31348188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080876E+03 (-0.4711418E+02)
number of electron 559.9999817 magnetization
augmentation part 42.2248838 magnetization
Broyden mixing:
rms(total) = 0.37576E+01 rms(broyden)= 0.37553E+01
rms(prec ) = 0.37903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77275.41235980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.58414503
PAW double counting = 45834.08655161 -45437.40952705
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5763.75477283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22167394 eV
energy without entropy = -847.23326982 energy(sigma->0) = -847.22553923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4618309E+00 (-0.1434124E+01)
number of electron 559.9999820 magnetization
augmentation part 41.5510644 magnetization
Broyden mixing:
rms(total) = 0.14596E+01 rms(broyden)= 0.14594E+01
rms(prec ) = 0.14876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.2764 1.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77481.81225446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.60816664
PAW double counting = 65361.16035483 -64964.11750443
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5568.28289478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75984309 eV
energy without entropy = -846.77143896 energy(sigma->0) = -846.76370838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3289292E+00 (-0.9595729E-01)
number of electron 559.9999819 magnetization
augmentation part 41.7626186 magnetization
Broyden mixing:
rms(total) = 0.59534E+00 rms(broyden)= 0.59533E+00
rms(prec ) = 0.61253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
1.0861 1.0861 2.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77578.56992385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.55850266
PAW double counting = 75309.40485471 -74912.40908634
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5475.09955012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43091384 eV
energy without entropy = -846.44250971 energy(sigma->0) = -846.43477913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4036439E-01 (-0.4134653E-01)
number of electron 559.9999819 magnetization
augmentation part 41.6880589 magnetization
Broyden mixing:
rms(total) = 0.85707E-01 rms(broyden)= 0.85662E-01
rms(prec ) = 0.95919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
2.5181 1.0362 1.0362 1.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77703.08164269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.46878726
PAW double counting = 83143.18401378 -82746.75845138
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5355.88754551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39054944 eV
energy without entropy = -846.40214531 energy(sigma->0) = -846.39441473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6560788E-02 (-0.7166414E-02)
number of electron 559.9999819 magnetization
augmentation part 41.6459525 magnetization
Broyden mixing:
rms(total) = 0.59855E-01 rms(broyden)= 0.59827E-01
rms(prec ) = 0.67819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.5520 1.6596 1.0268 1.0268 0.6432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77725.60826574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99095276
PAW double counting = 82688.99519766 -82292.53414495
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5333.92513905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39711023 eV
energy without entropy = -846.40870610 energy(sigma->0) = -846.40097552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2965335E-03 (-0.6567412E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6586078 magnetization
Broyden mixing:
rms(total) = 0.34017E-01 rms(broyden)= 0.34014E-01
rms(prec ) = 0.42583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.5113 2.2225 1.0263 1.0263 1.0073 1.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77736.47763611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10343849
PAW double counting = 82481.52832609 -82084.98850432
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5323.24672695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39681370 eV
energy without entropy = -846.40840957 energy(sigma->0) = -846.40067899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.8083374E-03 (-0.6623205E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6593974 magnetization
Broyden mixing:
rms(total) = 0.11640E-01 rms(broyden)= 0.11628E-01
rms(prec ) = 0.20734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.9361 2.5193 1.1420 1.1420 0.8940 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77753.26975004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24279788
PAW double counting = 82166.91597298 -81770.31133490
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5306.65959706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39762203 eV
energy without entropy = -846.40921791 energy(sigma->0) = -846.40148732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2894194E-02 (-0.4192957E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6643130 magnetization
Broyden mixing:
rms(total) = 0.13223E-01 rms(broyden)= 0.13218E-01
rms(prec ) = 0.17419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
3.0982 2.5448 1.1566 1.1566 1.1413 1.1413 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77766.10019949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31677283
PAW double counting = 82062.35520458 -81665.70234187
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5293.95424137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40051623 eV
energy without entropy = -846.41211210 energy(sigma->0) = -846.40438152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3730633E-02 (-0.2898452E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6639572 magnetization
Broyden mixing:
rms(total) = 0.92448E-02 rms(broyden)= 0.92362E-02
rms(prec ) = 0.12148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
3.4329 2.4608 2.1384 1.1463 1.1463 0.8853 1.0367 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77773.62982802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34295445
PAW double counting = 82110.36811608 -81713.71383443
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5286.45594405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40424686 eV
energy without entropy = -846.41584273 energy(sigma->0) = -846.40811215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4499568E-02 (-0.1179682E-03)
number of electron 559.9999819 magnetization
augmentation part 41.6618086 magnetization
Broyden mixing:
rms(total) = 0.36718E-02 rms(broyden)= 0.36656E-02
rms(prec ) = 0.55094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6982
4.7028 2.7539 2.4901 1.0865 1.0865 1.0769 1.0769 0.9164 0.9164 0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77782.25864884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38015415
PAW double counting = 82203.75111578 -81807.10399099
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5277.86166563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40874643 eV
energy without entropy = -846.42034230 energy(sigma->0) = -846.41261172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2170195E-02 (-0.4070419E-04)
number of electron 559.9999819 magnetization
augmentation part 41.6608185 magnetization
Broyden mixing:
rms(total) = 0.37257E-02 rms(broyden)= 0.37245E-02
rms(prec ) = 0.44132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
5.3011 2.8259 2.4758 1.0236 1.0236 1.0434 1.0434 1.1573 1.1573 0.8686
0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77786.55694554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38488027
PAW double counting = 82221.49234782 -81824.84848559
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5273.56700268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41091662 eV
energy without entropy = -846.42251250 energy(sigma->0) = -846.41478192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1066925E-02 (-0.2248082E-04)
number of electron 559.9999819 magnetization
augmentation part 41.6609785 magnetization
Broyden mixing:
rms(total) = 0.25000E-02 rms(broyden)= 0.24981E-02
rms(prec ) = 0.29636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
5.6337 2.8255 2.4558 1.2972 1.2972 1.2941 1.0570 1.0570 0.8616 0.8616
0.9950 0.9950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77787.83245251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38023239
PAW double counting = 82207.58377791 -81810.94092582
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5272.28690463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41198355 eV
energy without entropy = -846.42357942 energy(sigma->0) = -846.41584884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.6876682E-03 (-0.2907840E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6611765 magnetization
Broyden mixing:
rms(total) = 0.13542E-02 rms(broyden)= 0.13540E-02
rms(prec ) = 0.17252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
6.8615 3.1828 2.5400 2.4945 0.9658 0.9658 1.1943 1.1943 1.0515 1.0515
0.8751 0.9506 0.9506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77788.50650337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37748772
PAW double counting = 82196.86049408 -81800.21834390
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5271.61009485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41267122 eV
energy without entropy = -846.42426709 energy(sigma->0) = -846.41653651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5680060E-03 (-0.4061794E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6615376 magnetization
Broyden mixing:
rms(total) = 0.72405E-03 rms(broyden)= 0.72335E-03
rms(prec ) = 0.86665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
7.1166 3.3865 2.5788 2.4879 0.9884 0.9884 1.2242 1.2242 1.0261 1.0261
0.8661 0.8661 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77789.23709056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37476573
PAW double counting = 82189.86269971 -81793.22129471
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.87660850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41323922 eV
energy without entropy = -846.42483510 energy(sigma->0) = -846.41710451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.9120678E-04 (-0.2962464E-05)
number of electron 559.9999819 magnetization
augmentation part 41.6612922 magnetization
Broyden mixing:
rms(total) = 0.62574E-03 rms(broyden)= 0.62465E-03
rms(prec ) = 0.70388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
7.3519 3.5059 2.7865 2.4772 1.2825 1.2825 0.9853 0.9853 1.1728 0.9339
0.9339 1.0333 0.9883 0.8402 0.6459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77789.35518998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37712805
PAW double counting = 82191.59668462 -81794.95531080
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.76093142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41333043 eV
energy without entropy = -846.42492631 energy(sigma->0) = -846.41719572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4207903E-04 (-0.3401356E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6613897 magnetization
Broyden mixing:
rms(total) = 0.56373E-03 rms(broyden)= 0.56368E-03
rms(prec ) = 0.61160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8330
7.5320 3.7630 2.8291 2.4555 1.6762 1.2428 1.2428 1.0619 1.0619 0.8541
0.8742 0.8742 0.9605 0.9605 0.9699 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77789.40440457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37737753
PAW double counting = 82191.02691340 -81794.38450764
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5270.71304033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41337251 eV
energy without entropy = -846.42496838 energy(sigma->0) = -846.41723780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2373986E-04 (-0.2199463E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6614324 magnetization
Broyden mixing:
rms(total) = 0.26991E-03 rms(broyden)= 0.26982E-03
rms(prec ) = 0.30134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
7.8815 4.6281 2.9202 2.4955 2.1907 0.9851 0.9851 1.2464 1.2464 1.0206
1.0206 1.0267 1.0267 0.8533 0.8533 0.9648 0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77789.44602203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37780068
PAW double counting = 82193.02566136 -81796.38260268
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.67252268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41339625 eV
energy without entropy = -846.42499212 energy(sigma->0) = -846.41726154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8603092E-05 (-0.1827368E-06)
number of electron 559.9999819 magnetization
augmentation part 41.6614324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45858.95552224
-Hartree energ DENC = -77789.49008401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37844732
PAW double counting = 82193.54937532 -81796.90611219
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.62932040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41340485 eV
energy without entropy = -846.42500073 energy(sigma->0) = -846.41727014
--------------------------------------------------------------------------------------------------------
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 -90.2948 2 -90.2910 3 -90.2126 4 -89.9502 5 -90.0567
6 -90.2151 7 -90.3984 8 -90.1806 9 -90.2357 10 -90.3294
11 -89.9228 12 -90.4227 13 -90.2027 14 -90.3272 15 -90.4424
16 -90.2721 17 -91.1815 18 -89.9636 19 -90.3779 20 -90.1865
21 -90.4670 22 -90.2325 23 -90.1667 24 -90.7101 25 -89.9426
26 -90.5610 27 -90.1807 28 -91.1956 29 -90.8153 30 -90.6332
31 -90.8815 32 -75.4386 33 -76.2937 34 -76.1443 35 -76.0040
36 -76.4527 37 -76.1118 38 -76.1376 39 -75.8568 40 -76.0559
41 -76.2265 42 -76.0649 43 -75.7216 44 -76.1850 45 -76.3208
46 -76.1858 47 -76.7658 48 -75.4671 49 -75.9751 50 -76.0974
51 -76.1336 52 -76.4207 53 -76.2151 54 -76.1523 55 -76.2007
56 -76.0438 57 -76.3212 58 -76.0447 59 -76.3562 60 -76.1154
61 -76.0689 62 -76.5849 63 -75.4671 64 -76.4894 65 -76.1263
66 -76.9282 67 -76.5037 68 -76.4191 69 -76.1111 70 -76.6053
71 -76.0671 72 -76.3559 73 -76.0509 74 -76.5486 75 -76.2620
76 -76.7573 77 -76.2791 78 -76.3370 79 -75.4922 80 -76.0984
81 -76.0831 82 -76.5183 83 -76.4866 84 -76.2332 85 -76.1531
86 -76.9348 87 -76.0432 88 -76.5249 89 -76.0333 90 -76.4872
91 -76.1717 92 -76.2985 93 -76.1813 94 -76.3264 95 -76.4802
96 -76.4613 97 -76.3488 98 -76.3523 99 -76.0847 100 -76.4661
101 -74.8894 102 -38.9264 103 -40.6626 104 -38.9623 105 -40.6167
106 -38.9393 107 -40.7087 108 -38.9676 109 -40.6887 110 -40.4153
111 -40.3402 112 -40.5636 113 -40.2225 114 -40.1256 115 -40.6138
116 -38.7831 117 -38.9645
E-fermi : -1.4052 XC(G=0): -6.1474 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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281 2.4684 -0.00000
282 3.1302 -0.00000
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300 5.4638 0.00000
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302 5.6255 0.00000
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304 5.7339 0.00000
305 5.8265 0.00000
306 5.8639 0.00000
307 5.9234 0.00000
308 6.0048 0.00000
309 6.0262 0.00000
310 6.0911 0.00000
311 6.1986 0.00000
312 6.2276 0.00000
313 6.2371 0.00000
314 6.2401 0.00000
315 6.3077 0.00000
316 6.3472 0.00000
317 6.3649 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.208 26.804 -0.002 -0.000 -0.001 -0.003 -0.001 -0.002
26.804 37.409 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.076 -0.081 -0.007 -0.034
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0.200 -0.118 5.980 0.059 -0.119 -1.969 -0.015 0.046
0.015 -0.010 0.059 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57462.54919 57438.88381-69042.66605 -58.67537 389.55553 -151.38527
Hartree 67415.74080 67139.61032-56765.76012 10.05458 434.12780 -100.49494
E(xc) -2610.39322 -2608.94897 -2610.38334 0.62893 -0.12769 -0.43647
Local ************************117906.37163 57.09074 -843.25514 217.89171
n-local -800.59238 -795.18535 -782.70644 -10.70972 -5.43656 1.51676
augment 335.35338 332.05508 329.75268 0.79192 1.83472 1.89959
Kinetic 10528.17224 10476.64662 10438.43057 10.72837 27.34561 26.61006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.6682769 -25.1333855 -43.3638811 9.9094511 4.0442744 -4.3985721
in kB -15.6063952 -18.1021107 -31.2324727 7.1371993 2.9128548 -3.1680347
external PRESSURE = -21.6469929 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
-----------------------------------------------------------------------------------------------
0.464E+01 0.109E+02 0.734E+02 -.419E+01 -.101E+02 -.733E+02 -.441E+00 -.729E+00 -.596E-01 -.112E-04 -.890E-04 -.267E-03
0.231E+01 0.778E+01 0.231E+03 -.247E+01 -.757E+01 -.231E+03 0.796E-01 -.261E+00 -.316E+00 -.369E-04 -.825E-04 0.144E-03
0.435E+02 0.562E+02 -.455E+03 -.434E+02 -.572E+02 0.455E+03 -.111E+00 0.965E+00 -.187E+00 0.669E-04 -.259E-03 0.367E-03
0.239E+01 -.910E+01 0.508E+03 -.271E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.146E+01 0.931E-04 0.699E-05 0.175E-03
0.176E+02 -.307E+00 -.763E+02 -.148E+02 0.158E+01 0.770E+02 -.292E+01 -.776E+00 -.127E+01 -.947E-04 -.648E-04 -.431E-03
0.815E+01 0.277E+00 0.375E+03 -.797E+01 -.990E-01 -.375E+03 -.184E+00 -.169E+00 0.288E+00 -.752E-04 -.366E-04 0.330E-03
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0.899E+02 -.467E+02 0.891E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.226E-03 -.327E-03 0.172E-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 0.156E-04 0.662E-04 -.161E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.406E-05 -.566E-04 -.759E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.920E-05 -.515E-04 -.276E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.298E-04 -.263E-04 0.217E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.687E-05 0.745E-04 -.915E-04
-.325E+02 0.388E+02 -.274E+02 0.381E+02 -.418E+02 0.230E+02 -.566E+01 0.304E+01 0.445E+01 -.142E-04 -.409E-04 0.349E-04
0.456E+02 0.547E+02 -.958E+02 -.514E+02 -.594E+02 0.924E+02 0.579E+01 0.466E+01 0.339E+01 -.288E-04 -.102E-03 0.495E-04
0.475E+02 -.750E+02 -.145E+03 -.524E+02 0.814E+02 0.145E+03 0.496E+01 -.653E+01 0.534E+00 -.540E-04 -.705E-04 0.124E-03
-.250E+02 0.749E+02 -.162E+03 0.275E+02 -.826E+02 0.163E+03 -.244E+01 0.776E+01 -.465E+00 0.273E-04 -.447E-04 0.249E-03
0.328E+02 -.468E+01 -.197E+03 -.372E+02 0.224E+01 0.204E+03 0.452E+01 0.243E+01 -.644E+01 -.104E-04 0.510E-04 0.315E-03
-.892E+02 -.109E+02 -.156E+03 0.964E+02 0.122E+02 0.157E+03 -.782E+01 -.111E+01 -.121E+01 -.950E-04 0.405E-04 0.103E-03
-.517E+02 0.232E+02 -.134E+03 0.579E+02 -.267E+02 0.135E+03 -.663E+01 0.383E+01 -.104E+01 -.164E-03 0.793E-04 0.106E-03
0.266E+02 -.318E+02 -.648E+02 -.278E+02 0.324E+02 0.558E+02 0.789E+00 -.383E+00 0.844E+01 -.634E-04 0.684E-04 0.292E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.458E+02 0.898E+02 0.174E-12 0.104E-11 -.199E-12 0.136E+03 0.458E+02 -.899E+02 -.762E-03 0.737E-03 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.009963 0.069223 0.068819
3.63426 1.19171 7.19257 -0.079279 -0.054395 -0.072627
2.94614 0.85634 14.25924 0.045348 -0.031753 -0.025733
0.97123 3.85722 3.50329 -0.012486 -0.028452 -0.022235
0.90298 3.70573 10.83359 -0.118858 0.498756 -0.600475
3.41744 3.59745 5.35298 -0.004683 0.008352 -0.078527
3.35428 3.37675 12.56712 0.049100 -0.010331 0.037824
1.24822 6.13428 8.94548 -0.105335 -0.234192 0.221048
3.69168 6.06675 7.18110 -0.033721 0.005791 0.036210
3.23808 5.75344 14.49582 0.310629 -0.149559 0.184547
1.09875 8.71490 3.43082 -0.003253 -0.011169 -0.037432
0.85291 8.51974 10.85694 0.326835 -0.132849 -0.045359
3.49687 8.47842 5.34982 -0.012800 -0.032906 -0.083724
3.36113 8.17269 12.63091 0.053026 -0.080013 0.048866
6.08082 1.67149 9.05690 0.016682 -0.052803 -0.214314
8.46497 0.94761 7.21716 0.074964 -0.025598 -0.108491
7.93441 1.18314 14.44758 -0.096873 -0.015541 0.017085
5.80672 3.57953 3.47663 0.042888 -0.016275 -0.011328
5.83939 4.12208 10.79654 -0.333116 0.852224 -0.245963
8.24510 3.37049 5.37307 0.016499 0.057664 -0.082058
8.15935 3.43680 12.55218 0.086479 0.013144 -0.007708
6.15272 6.59847 9.01979 -0.061731 -0.083387 0.114106
8.52731 5.87548 7.14392 0.060101 0.015828 0.021027
7.97066 6.39258 15.24483 0.060483 0.102549 -0.104443
5.87792 8.45681 3.45466 0.041325 -0.006286 -0.001710
5.74215 8.99612 10.84903 0.305673 -0.631583 0.533223
8.34349 8.26946 5.30158 -0.001311 0.011580 -0.104934
8.19005 8.34045 12.75579 0.060790 -0.010332 0.012933
9.40522 3.76669 15.24762 0.098949 0.021909 -0.024236
5.29016 2.09572 15.21429 -0.057109 -0.005180 -0.134846
5.59145 4.97410 16.37869 0.248116 -0.382272 -0.853357
0.68906 0.15158 2.41805 -0.011079 -0.016791 0.019275
0.78567 0.28331 10.26951 -0.116936 0.005913 -0.067967
2.92915 2.34931 6.28508 0.004956 0.009129 0.033169
2.93483 1.81702 12.93318 -0.030917 0.004345 -0.024345
1.49618 2.62137 2.51760 0.004757 0.038126 0.009727
1.51343 2.69829 9.71899 -0.023408 -0.155981 -0.069049
4.06631 4.77389 6.27283 0.020564 -0.070473 -0.009435
3.48512 4.25849 13.93954 0.087583 -0.176513 -0.016026
4.52441 3.01355 4.30959 0.032632 -0.021479 0.011262
4.36128 3.65678 11.25752 -0.552833 -0.668205 1.263384
2.16173 4.24702 4.55125 -0.041368 0.021320 0.018035
1.92237 3.96514 12.03204 0.052218 -0.008778 -0.012154
2.59657 0.68791 8.34404 0.026117 -0.004754 -0.017398
1.47402 0.68903 14.93579 -0.049513 0.003358 -0.027091
0.12807 1.41329 7.87155 -0.036714 0.028012 -0.027565
8.73718 2.24318 15.42376 -0.040802 0.005898 0.027950
0.48642 5.07362 2.56712 -0.005013 -0.015937 0.022792
0.68239 5.13945 10.10047 -0.273496 0.169982 -0.470847
2.99592 7.23511 6.28094 -0.015352 0.048887 -0.007100
3.68707 6.69802 13.22460 0.257218 0.086061 0.211647
1.60715 7.43449 2.49554 0.003807 0.001745 0.020559
1.39514 7.58721 9.65202 -0.025548 0.135908 0.058353
4.10124 9.67208 6.28252 0.019795 -0.027530 0.022533
3.66281 9.20080 13.85379 -0.006909 0.008238 -0.013227
4.63566 7.89038 4.34491 0.013484 0.003297 0.031044
4.27747 8.48321 11.32740 0.111779 -0.036453 -0.045810
2.26703 9.11407 4.49902 -0.018254 0.024812 0.031695
1.81185 8.41913 12.17452 0.065344 -0.078553 -0.024692
2.69151 5.62938 8.39388 0.061816 0.022964 -0.067453
0.27148 6.26216 7.65740 -0.010124 0.065748 -0.074999
8.99866 5.23754 15.91951 -0.149974 0.051433 -0.024079
5.42859 9.62889 2.44543 0.010685 -0.012260 0.012381
5.59987 0.78541 10.34024 0.073177 -0.049231 0.236235
7.95691 1.90265 6.00586 -0.028028 0.025326 0.038793
7.64476 1.95277 13.02610 0.039676 0.018134 0.000900
6.33020 2.31104 2.53359 -0.014636 0.024538 0.008143
6.41125 3.16724 9.60722 0.085596 -0.050425 0.197601
8.55761 4.33848 6.64003 -0.012879 -0.087066 -0.032573
8.98431 4.17148 13.72384 0.024173 0.015412 0.045329
9.49345 3.21236 4.35201 0.050939 -0.031077 0.000989
9.21417 3.18482 11.40914 1.026283 -0.323099 -1.700569
6.97112 3.95283 4.55476 -0.043726 0.014023 0.013576
6.86858 4.24507 12.05211 0.059808 -0.003762 0.008266
7.38561 0.95345 8.42688 -0.090789 0.026160 0.080859
6.51031 0.94435 15.24565 -0.128414 0.183924 0.000193
4.94423 1.81539 7.91366 0.076430 0.017361 0.086871
3.82708 1.45398 15.51169 0.165718 0.037656 -0.024725
5.39188 4.76836 2.47371 -0.007795 -0.002982 -0.008879
5.71996 5.64559 10.25988 -0.188949 0.064657 -0.340414
8.04192 6.78240 5.88734 -0.033731 0.040525 0.004126
8.15819 7.00001 13.70872 0.132295 -0.027741 0.090485
6.37031 7.17392 2.51569 0.011695 0.018598 0.013642
6.31022 8.09821 9.62411 -0.008269 0.123238 -0.046190
8.65981 9.20799 6.59356 0.010935 -0.025400 0.020168
8.63987 9.53100 13.90601 0.045509 0.009467 -0.019704
9.59077 8.13619 4.28109 0.062825 -0.027063 0.018467
9.11864 8.07752 11.38299 -0.767636 0.401112 1.673789
7.07350 8.86620 4.48648 -0.053281 0.039193 -0.001059
6.74436 8.83319 12.16284 0.058926 -0.004900 0.008665
7.55532 6.06459 8.42570 -0.020267 -0.007496 -0.003912
6.52769 5.63838 15.21088 0.311068 0.016008 0.024534
5.06044 6.64361 7.82687 0.007922 0.021797 -0.045100
4.15168 5.72342 15.92490 0.030099 -0.113884 0.214538
5.50127 3.34545 16.21274 -0.043641 -0.132243 -0.168080
5.27224 2.60256 13.63713 0.013664 -0.126010 0.063020
8.07793 7.58745 16.36876 -0.108840 -0.098756 -0.116402
1.18218 3.56871 15.77767 -0.003157 -0.039085 -0.024767
1.70502 6.27123 14.73017 0.290632 0.031992 0.436278
6.34683 5.00069 17.86823 -0.798422 0.716613 -0.240617
3.82490 6.53089 18.52490 0.755292 -0.352210 0.679320
0.99677 1.09538 2.51430 0.002968 -0.016037 -0.012970
1.93781 2.90544 1.70088 0.007389 -0.015504 -0.004103
0.92650 5.96792 2.56807 0.009655 0.010397 -0.010809
2.03831 7.68318 1.66149 0.000312 -0.015682 0.004656
5.76374 0.82128 2.53251 0.003136 -0.015021 -0.027677
6.70644 2.57656 1.67841 -0.000069 -0.011755 0.002644
5.76637 5.69054 2.53888 0.013406 0.017678 -0.011092
6.75992 7.42664 1.66255 0.003752 -0.019530 0.004460
5.99524 2.20863 13.09962 -0.018666 -0.020019 -0.027690
0.79534 0.13326 14.50731 -0.064701 -0.032269 -0.009904
7.47915 8.35069 16.27498 0.084703 -0.082058 0.010555
1.45371 2.62832 15.81917 0.016887 0.004494 0.001995
1.18924 5.96753 15.49979 0.116639 -0.015873 0.093345
7.31165 5.14793 17.98227 -0.620087 0.198200 -0.341420
4.67698 6.03451 18.62329 -0.477669 0.399468 0.428743
3.75871 6.56386 17.56148 -0.409673 0.166592 -0.523287
-----------------------------------------------------------------------------------
total drift: 0.088317 0.059596 0.007216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4134048521 eV
energy without entropy= -846.4250007271 energy(sigma->0) = -846.41727014
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.946 0.474 2.038
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.513 2.118
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 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.939 0.462 2.019
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.957 0.474 2.055
30 0.626 0.970 0.488 2.085
31 0.612 0.926 0.455 1.993
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.234 2.992 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.946 0.006 4.193
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 2.997 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 2.949 0.007 4.197
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.005 4.206
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.242 2.981 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.233 2.948 0.005 4.186
95 1.232 2.995 0.005 4.232
96 1.245 2.981 0.010 4.237
97 1.244 2.950 0.011 4.204
98 1.246 2.957 0.011 4.214
99 1.244 2.957 0.010 4.212
100 1.235 2.952 0.009 4.195
101 1.253 2.929 0.016 4.198
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.151 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.146 0.005 0.000 0.152
116 0.152 0.005 0.000 0.158
117 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 108.11 239.18 16.06 363.35
total amount of memory used by VASP MPI-rank0 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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): 1041.641
User time (sec): 855.746
System time (sec): 185.895
Elapsed time (sec): 1042.308
Maximum memory used (kb): 949684.
Average memory used (kb): N/A
Minor page faults: 292267
Major page faults: 0
Voluntary context switches: 22857