./iterations/neb0_image03_iter38_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 08:15:04
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 0.087 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 1.60 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- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 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 0.346 0.837 0.540- 55 1.63 51 1.63 57 1.63 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.58 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 0.821 0.657 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.856 0.544- 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 1.66 47 1.67
30 0.542 0.213 0.649- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.575 0.507 0.696- 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 0.301 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 0.151 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 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 0.384 0.688 0.567- 14 1.63 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62 14 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.862 0.519- 12 1.64 14 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.538 0.679- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 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 0.922 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 1.58 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 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.840 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 0.674 0.577 0.648- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.680- 31 1.66 10 1.67
95 0.563 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.645 0.632- 114 0.97 10 1.63
100 0.642 0.523 0.761- 115 0.97 31 1.65
101 0.400 0.665 0.790- 117 0.98 116 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 0.616 0.226 0.559- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.124 0.612 0.662- 99 0.97
115 0.742 0.532 0.764- 100 0.97
116 0.488 0.617 0.798- 101 0.99
117 0.392 0.667 0.748- 101 0.98
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
0.302017310 0.087493150 0.608540290
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344516620 0.346151080 0.536423620
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337230820 0.588852410 0.620174470
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346028730 0.837024350 0.539555100
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813513320 0.121977710 0.616794270
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837834260 0.353006270 0.535917720
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820947620 0.657043480 0.650179460
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841203810 0.856393170 0.544477730
0.965617680 0.386895350 0.650865020
0.541824710 0.213451600 0.648595480
0.575452580 0.507275750 0.696216020
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301274290 0.186240550 0.551994460
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359508560 0.435388980 0.595471970
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197734060 0.406845260 0.513542310
0.266469850 0.070596270 0.356161400
0.150567760 0.071181470 0.636986700
0.013143400 0.145037230 0.335993460
0.895600390 0.231120450 0.658467360
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.384093510 0.688073240 0.566642960
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375622860 0.944234910 0.591267920
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186949330 0.862013930 0.519469550
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923614930 0.537603350 0.679325860
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785045650 0.200685980 0.556050290
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922202800 0.428840370 0.585872360
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705391260 0.435724060 0.514385020
0.757940430 0.097847130 0.359697430
0.667641150 0.098338670 0.650784780
0.507396410 0.186302410 0.337791170
0.392725570 0.147825120 0.661869570
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.839912470 0.719151830 0.584972410
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886835790 0.978939360 0.593620200
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692758010 0.906515170 0.519181100
0.775356140 0.622372230 0.359647080
0.674332840 0.577462920 0.648145080
0.519321740 0.681792840 0.334086530
0.428727110 0.584574980 0.680415560
0.562844300 0.340917400 0.691188240
0.541120800 0.266406010 0.581744550
0.828444400 0.777794580 0.698544590
0.121944570 0.365742890 0.673105920
0.182540330 0.645204280 0.631979640
0.642458460 0.522583580 0.760526960
0.400253970 0.665311790 0.790195500
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
0.615591670 0.226375970 0.558982730
0.080550730 0.013813080 0.619139710
0.768548050 0.857014620 0.694890830
0.149360170 0.269002800 0.674994170
0.123608820 0.611986680 0.662393610
0.741791560 0.531829430 0.763518990
0.488167800 0.617261460 0.797699960
0.391825160 0.666522050 0.748395250
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
0.30201731 0.08749315 0.60854029
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34451662 0.34615108 0.53642362
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33723082 0.58885241 0.62017447
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34602873 0.83702435 0.53955510
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81351332 0.12197771 0.61679427
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83783426 0.35300627 0.53591772
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82094762 0.65704348 0.65017946
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84120381 0.85639317 0.54447773
0.96561768 0.38689535 0.65086502
0.54182471 0.21345160 0.64859548
0.57545258 0.50727575 0.69621602
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30127429 0.18624055 0.55199446
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35950856 0.43538898 0.59547197
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19773406 0.40684526 0.51354231
0.26646985 0.07059627 0.35616140
0.15056776 0.07118147 0.63698670
0.01314340 0.14503723 0.33599346
0.89560039 0.23112045 0.65846736
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38409351 0.68807324 0.56664296
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37562286 0.94423491 0.59126792
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18694933 0.86201393 0.51946955
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92361493 0.53760335 0.67932586
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78504565 0.20068598 0.55605029
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92220280 0.42884037 0.58587236
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70539126 0.43572406 0.51438502
0.75794043 0.09784713 0.35969743
0.66764115 0.09833867 0.65078478
0.50739641 0.18630241 0.33779117
0.39272557 0.14782512 0.66186957
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83991247 0.71915183 0.58497241
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88683579 0.97893936 0.59362020
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69275801 0.90651517 0.51918110
0.77535614 0.62237223 0.35964708
0.67433284 0.57746292 0.64814508
0.51932174 0.68179284 0.33408653
0.42872711 0.58457498 0.68041556
0.56284430 0.34091740 0.69118824
0.54112080 0.26640601 0.58174455
0.82844440 0.77779458 0.69854459
0.12194457 0.36574289 0.67310592
0.18254033 0.64520428 0.63197964
0.64245846 0.52258358 0.76052696
0.40025397 0.66531179 0.79019550
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
0.61559167 0.22637597 0.55898273
0.08055073 0.01381308 0.61913971
0.76854805 0.85701462 0.69489083
0.14936017 0.26900280 0.67499417
0.12360882 0.61198668 0.66239361
0.74179156 0.53182943 0.76351899
0.48816780 0.61726146 0.79769996
0.39182516 0.66652205 0.74839525
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94295331 0.85256125 14.25668718
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35708019 3.37300689 12.56716091
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28608502 5.73796632 14.52924903
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37181467 8.15623311 12.64052423
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92713411 1.18858984 14.45005878
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16412514 3.43980606 12.55530885
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99957631 6.40244192 15.23219633
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19695911 8.34496909 12.75585003
9.40928767 3.77003210 15.24825741
5.27971336 2.07994069 15.19508735
5.60739408 4.94305724 16.31072613
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93571309 1.81478752 12.93194957
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50316645 4.24256955 13.95052676
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92678396 3.96443040 12.03110491
2.59656749 0.68791265 8.34403531
1.46718044 0.69361502 14.92312057
0.12807350 1.41328918 7.87154726
8.72701679 2.25211162 15.42636260
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.74273007 6.70480583 13.27512994
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66018935 9.20092712 13.85203562
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82169410 8.39973958 12.16996639
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99999943 5.23857908 15.91502886
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64973603 1.95554841 13.02696826
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98623919 4.17875779 13.72563017
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87355816 4.24583467 12.05084765
7.38561409 0.95345375 8.42687629
6.50570901 0.95824347 15.24637757
4.94423299 1.81539030 7.91366344
3.82684363 1.44045527 15.50606849
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.18437588 7.00764556 13.70454643
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64161173 9.53909838 13.90714409
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75045573 8.83337390 12.16320867
7.55531834 6.06459417 8.42569670
6.57091498 5.62698348 15.18453553
5.06043722 6.64360761 7.82687232
4.17765415 5.69628567 15.94055801
5.48453497 3.32200824 16.19293691
5.27285423 2.59594541 13.62892516
8.07262734 7.57907928 16.36527912
1.18826691 3.56391576 15.76931010
1.77873139 6.28707697 14.80581677
6.26032082 5.09222163 17.81738225
3.90020276 6.48301098 18.51244731
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
5.99852222 2.20587989 13.09566852
0.78491209 0.13459907 14.50500700
7.48897813 8.35102470 16.27968000
1.45541329 2.62124936 15.81354742
1.20448390 5.96339405 15.51834553
7.22825433 5.18231615 17.88747857
4.75686326 6.01479319 18.68825940
3.81806974 6.49480414 17.53316443
--------------------------------------------------------------------------------------------------------
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 426164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12098. 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 1357
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) : 0.4235342E+04 (-0.2386635E+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 = 45975.05270240
-Hartree energ DENC = -76079.23081590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08796125
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02095146
eigenvalues EBANDS = -1933.64908104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.34163458 eV
energy without entropy = 4235.32068312 energy(sigma->0) = 4235.33465076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665284E+04 (-0.4566279E+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 = 45975.05270240
-Hartree energ DENC = -76079.23081590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08796125
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02155558
eigenvalues EBANDS = -6598.93416532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.94284559 eV
energy without entropy = -429.96440117 energy(sigma->0) = -429.95003078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130759E+03 (-0.5108485E+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 = 45975.05270240
-Hartree energ DENC = -76079.23081590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08796125
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166812
eigenvalues EBANDS = -7112.00016240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.01873012 eV
energy without entropy = -943.03039824 energy(sigma->0) = -943.02261950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1225394E+02 (-0.1220754E+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 = 45975.05270240
-Hartree energ DENC = -76079.23081590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08796125
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01165122
eigenvalues EBANDS = -7124.25408684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27267146 eV
energy without entropy = -955.28432268 energy(sigma->0) = -955.27655520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4029638E+00 (-0.4024320E+00)
number of electron 559.9999767 magnetization
augmentation part 51.8971759 magnetization
Broyden mixing:
rms(total) = 0.81276E+01 rms(broyden)= 0.81219E+01
rms(prec ) = 0.84392E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -76079.23081590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08796125
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164860
eigenvalues EBANDS = -7124.65704798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.67563523 eV
energy without entropy = -955.68728382 energy(sigma->0) = -955.67951809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081454E+03 (-0.4708063E+02)
number of electron 559.9999811 magnetization
augmentation part 42.2567808 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77382.48711036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.03896134
PAW double counting = 45923.82023346 -45527.20380792
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.47997454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.53022879 eV
energy without entropy = -847.54182462 energy(sigma->0) = -847.53409407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4648718E+00 (-0.1446290E+01)
number of electron 559.9999813 magnetization
augmentation part 41.5740552 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77589.53101203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.19823200
PAW double counting = 65610.04550451 -65213.11360412
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5577.44594662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06535700 eV
energy without entropy = -847.07695286 energy(sigma->0) = -847.06922229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3340314E+00 (-0.9699135E-01)
number of electron 559.9999812 magnetization
augmentation part 41.7887460 magnetization
Broyden mixing:
rms(total) = 0.59362E+00 rms(broyden)= 0.59360E+00
rms(prec ) = 0.61085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5560
1.0859 1.0859 2.4962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77684.88840544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14280238
PAW double counting = 75642.55016401 -75245.67603262
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5485.64132315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73132557 eV
energy without entropy = -846.74292142 energy(sigma->0) = -846.73519085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4492299E-01 (-0.4117426E-01)
number of electron 559.9999812 magnetization
augmentation part 41.7134556 magnetization
Broyden mixing:
rms(total) = 0.85812E-01 rms(broyden)= 0.85766E-01
rms(prec ) = 0.96302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
2.5218 1.0364 1.0364 1.3972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77807.36722294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03303620
PAW double counting = 83476.66940021 -83080.37876207
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5368.42432323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68640257 eV
energy without entropy = -846.69799843 energy(sigma->0) = -846.69026786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6972630E-02 (-0.7466694E-02)
number of electron 559.9999812 magnetization
augmentation part 41.6702292 magnetization
Broyden mixing:
rms(total) = 0.60394E-01 rms(broyden)= 0.60365E-01
rms(prec ) = 0.68418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
2.5533 1.6342 1.0235 1.0235 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77830.23078124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59817103
PAW double counting = 83067.48586591 -82671.16024121
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5346.16785896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69337520 eV
energy without entropy = -846.70497106 energy(sigma->0) = -846.69724049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5775472E-04 (-0.6765042E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6837082 magnetization
Broyden mixing:
rms(total) = 0.34786E-01 rms(broyden)= 0.34783E-01
rms(prec ) = 0.43415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.5109 2.2067 1.0339 1.0339 1.0103 1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77840.26325695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69544613
PAW double counting = 82860.98612750 -82464.58130764
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5336.31179575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69331745 eV
energy without entropy = -846.70491331 energy(sigma->0) = -846.69718274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1272543E-02 (-0.6939794E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6839098 magnetization
Broyden mixing:
rms(total) = 0.11939E-01 rms(broyden)= 0.11928E-01
rms(prec ) = 0.21044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.9352 2.5216 1.1433 1.1433 0.9079 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77856.75677134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83841442
PAW double counting = 82535.47265376 -82139.00228368
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5320.02807241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69458999 eV
energy without entropy = -846.70618585 energy(sigma->0) = -846.69845528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3467060E-02 (-0.4544864E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6890356 magnetization
Broyden mixing:
rms(total) = 0.13587E-01 rms(broyden)= 0.13582E-01
rms(prec ) = 0.17698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
3.1249 2.5432 1.1273 1.1273 1.1481 1.1481 0.8980 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77869.27238337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90882465
PAW double counting = 82425.13929387 -82028.61793911
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5307.63732235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69805705 eV
energy without entropy = -846.70965291 energy(sigma->0) = -846.70192234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4200127E-02 (-0.3061858E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6891371 magnetization
Broyden mixing:
rms(total) = 0.96364E-02 rms(broyden)= 0.96279E-02
rms(prec ) = 0.12432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
3.4076 2.4814 2.0214 1.1474 1.1474 0.9098 1.0402 1.0128 1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77876.48647784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93289677
PAW double counting = 82471.26825953 -82074.74431373
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5300.45409117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70225718 eV
energy without entropy = -846.71385304 energy(sigma->0) = -846.70612247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4609746E-02 (-0.1160078E-03)
number of electron 559.9999812 magnetization
augmentation part 41.6862587 magnetization
Broyden mixing:
rms(total) = 0.35504E-02 rms(broyden)= 0.35442E-02
rms(prec ) = 0.55497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6986
4.7187 2.7420 2.4953 1.0936 1.0936 1.0678 1.0678 0.9151 0.9151 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77884.32073731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96994894
PAW double counting = 82563.84228657 -82167.32808570
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.65174868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70686693 eV
energy without entropy = -846.71846279 energy(sigma->0) = -846.71073221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2477100E-02 (-0.4282894E-04)
number of electron 559.9999812 magnetization
augmentation part 41.6853961 magnetization
Broyden mixing:
rms(total) = 0.38373E-02 rms(broyden)= 0.38361E-02
rms(prec ) = 0.45163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
5.2948 2.8378 2.4717 1.0510 1.0510 1.2294 1.0180 1.0180 1.1260 0.9180
0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77888.84697774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97425110
PAW double counting = 82588.67854324 -82192.16760134
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.12902854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70934403 eV
energy without entropy = -846.72093989 energy(sigma->0) = -846.71320931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1058085E-02 (-0.2595533E-04)
number of electron 559.9999812 magnetization
augmentation part 41.6854991 magnetization
Broyden mixing:
rms(total) = 0.27426E-02 rms(broyden)= 0.27405E-02
rms(prec ) = 0.32027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
5.5820 2.8249 2.4617 1.3454 1.0190 1.0190 1.1585 1.1585 1.0465 1.0465
0.8316 0.8316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77890.02659553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96857185
PAW double counting = 82573.59736384 -82177.08735741
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.94385412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71040211 eV
energy without entropy = -846.72199797 energy(sigma->0) = -846.71426740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.6525201E-03 (-0.3408863E-05)
number of electron 559.9999812 magnetization
augmentation part 41.6858077 magnetization
Broyden mixing:
rms(total) = 0.14509E-02 rms(broyden)= 0.14507E-02
rms(prec ) = 0.18407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
6.6741 3.1312 2.4837 2.4837 0.9636 0.9636 1.1777 1.1777 0.8732 1.0249
1.0249 0.9703 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77890.68645863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96590201
PAW double counting = 82562.84847372 -82166.33889148
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.28154951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71105463 eV
energy without entropy = -846.72265049 energy(sigma->0) = -846.71491992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.6050963E-03 (-0.4152137E-05)
number of electron 559.9999812 magnetization
augmentation part 41.6860778 magnetization
Broyden mixing:
rms(total) = 0.71662E-03 rms(broyden)= 0.71582E-03
rms(prec ) = 0.88317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8445
7.0758 3.3719 2.5797 2.4907 0.9826 0.9826 1.1907 1.1907 1.0205 1.0205
1.0935 1.0935 0.8653 0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77891.45747837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96329059
PAW double counting = 82555.20005004 -82158.69140316
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.50758809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71165973 eV
energy without entropy = -846.72325559 energy(sigma->0) = -846.71552502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1124956E-03 (-0.3350495E-05)
number of electron 559.9999812 magnetization
augmentation part 41.6858966 magnetization
Broyden mixing:
rms(total) = 0.69374E-03 rms(broyden)= 0.69259E-03
rms(prec ) = 0.77705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8066
7.3279 3.5326 2.7961 2.4830 1.2204 1.2204 0.9775 0.9775 1.1812 1.0781
0.9264 0.9264 0.9309 0.8644 0.6558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77891.63763874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96541244
PAW double counting = 82556.74835245 -82160.23952830
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.32983933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71177222 eV
energy without entropy = -846.72336809 energy(sigma->0) = -846.71563751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4308231E-04 (-0.3212944E-06)
number of electron 559.9999812 magnetization
augmentation part 41.6860133 magnetization
Broyden mixing:
rms(total) = 0.59348E-03 rms(broyden)= 0.59344E-03
rms(prec ) = 0.64402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8125
7.3901 3.7295 2.7983 2.4487 1.6633 0.9682 0.9682 1.1887 1.1887 0.9801
0.9801 1.0495 1.0495 0.8642 0.8667 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77891.69530644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96545079
PAW double counting = 82555.79568391 -82159.28580803
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.27330480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71181531 eV
energy without entropy = -846.72341117 energy(sigma->0) = -846.71568059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2339554E-04 (-0.2274579E-06)
number of electron 559.9999812 magnetization
augmentation part 41.6860470 magnetization
Broyden mixing:
rms(total) = 0.26606E-03 rms(broyden)= 0.26593E-03
rms(prec ) = 0.30337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8862
7.7331 4.5996 2.9265 2.4939 2.2346 0.9797 0.9797 1.1643 1.1643 0.9726
0.9726 1.0262 1.0262 1.0830 1.0143 0.8473 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77891.74147259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96596748
PAW double counting = 82558.28167166 -82161.77117934
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.22829516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71183870 eV
energy without entropy = -846.72343456 energy(sigma->0) = -846.71570399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1081943E-04 (-0.1611565E-06)
number of electron 559.9999812 magnetization
augmentation part 41.6860006 magnetization
Broyden mixing:
rms(total) = 0.12076E-03 rms(broyden)= 0.12059E-03
rms(prec ) = 0.14195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
7.7413 4.7874 2.8439 2.4741 2.4741 1.5247 0.9850 0.9850 1.1151 1.1151
1.1804 1.1804 0.9770 0.9770 0.9733 0.8735 0.8618 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77891.80644468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96690227
PAW double counting = 82559.02997079 -82162.51916276
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.16458439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71184952 eV
energy without entropy = -846.72344538 energy(sigma->0) = -846.71571481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2618421E-05 (-0.6848793E-07)
number of electron 559.9999812 magnetization
augmentation part 41.6860006 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45975.05270240
-Hartree energ DENC = -77891.83773867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96722879
PAW double counting = 82559.29628629 -82162.78570178
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.13339603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71185214 eV
energy without entropy = -846.72344800 energy(sigma->0) = -846.71571743
--------------------------------------------------------------------------------------------------------
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 -90.3289 2 -90.3119 3 -90.2195 4 -89.9549 5 -90.1045
6 -90.2277 7 -90.4444 8 -90.2054 9 -90.2556 10 -90.2938
11 -89.9270 12 -90.4667 13 -90.2150 14 -90.3903 15 -90.4711
16 -90.2940 17 -91.2339 18 -89.9684 19 -90.4176 20 -90.1994
21 -90.5036 22 -90.2607 23 -90.1863 24 -90.7319 25 -89.9472
26 -90.5991 27 -90.1931 28 -91.2348 29 -90.8581 30 -90.6110
31 -90.6665 32 -75.4396 33 -76.3408 34 -76.1612 35 -76.0271
36 -76.4530 37 -76.1472 38 -76.1538 39 -75.9145 40 -76.0644
41 -76.2720 42 -76.0739 43 -75.7707 44 -76.2109 45 -76.3437
46 -76.2131 47 -76.7969 48 -75.4681 49 -76.0119 50 -76.1132
51 -76.1543 52 -76.4203 53 -76.2307 54 -76.1688 55 -76.1981
56 -76.0522 57 -76.3416 58 -76.0534 59 -76.3726 60 -76.1395
61 -76.0903 62 -76.6439 63 -75.4683 64 -76.5245 65 -76.1430
66 -76.9752 67 -76.5046 68 -76.4490 69 -76.1282 70 -76.6526
71 -76.0756 72 -76.3996 73 -76.0601 74 -76.5732 75 -76.2879
76 -76.8389 77 -76.3034 78 -76.3960 79 -75.4932 80 -76.1328
81 -76.0986 82 -76.6247 83 -76.4867 84 -76.2628 85 -76.1707
86 -76.9799 87 -76.0513 88 -76.5769 89 -76.0421 90 -76.5201
91 -76.1964 92 -76.3206 93 -76.2046 94 -76.4230 95 -76.5595
96 -76.5403 97 -76.4057 98 -76.3877 99 -76.0415 100 -76.4311
101 -74.5018 102 -38.9270 103 -40.6607 104 -38.9628 105 -40.6139
106 -38.9402 107 -40.7076 108 -38.9681 109 -40.6867 110 -40.5115
111 -40.3666 112 -40.6550 113 -40.2434 114 -40.1665 115 -40.6589
116 -38.3929 117 -38.4860
E-fermi : -1.0813 XC(G=0): -6.1420 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.9055 2.00000
3 -21.8863 2.00000
4 -21.7985 2.00000
5 -21.6665 2.00000
6 -21.6340 2.00000
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250 -3.2977 2.00000
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254 -3.2072 2.00000
255 -3.1980 2.00000
256 -3.1788 2.00000
257 -3.1500 2.00000
258 -3.1189 2.00000
259 -3.0975 2.00000
260 -3.0902 2.00000
261 -3.0670 2.00000
262 -3.0471 2.00000
263 -3.0290 2.00000
264 -3.0150 2.00000
265 -2.9935 2.00000
266 -2.9770 2.00000
267 -2.9576 2.00000
268 -2.8841 2.00000
269 -2.8559 2.00000
270 -2.8345 2.00000
271 -2.8189 2.00000
272 -2.7462 2.00000
273 -2.7049 2.00000
274 -2.6739 2.00000
275 -2.6507 2.00000
276 -2.5613 2.00000
277 -2.5048 2.00000
278 -2.4934 2.00000
279 -2.4268 2.00000
280 -1.2497 2.00009
281 2.4970 -0.00000
282 3.1300 -0.00000
283 3.6112 -0.00000
284 3.9787 -0.00000
285 4.3150 0.00000
286 4.4689 0.00000
287 4.5017 0.00000
288 4.5391 0.00000
289 4.5926 0.00000
290 4.8153 0.00000
291 4.8385 0.00000
292 5.0381 0.00000
293 5.1528 0.00000
294 5.1832 0.00000
295 5.2288 0.00000
296 5.2835 0.00000
297 5.3170 0.00000
298 5.3858 0.00000
299 5.4452 0.00000
300 5.4996 0.00000
301 5.6025 0.00000
302 5.6142 0.00000
303 5.7135 0.00000
304 5.7342 0.00000
305 5.8508 0.00000
306 5.8817 0.00000
307 5.9317 0.00000
308 6.0111 0.00000
309 6.0681 0.00000
310 6.0910 0.00000
311 6.1954 0.00000
312 6.2130 0.00000
313 6.2270 0.00000
314 6.2369 0.00000
315 6.3173 0.00000
316 6.3371 0.00000
317 6.3604 0.00000
318 6.4152 0.00000
319 6.4291 0.00000
320 6.4818 0.00000
321 6.5181 0.00000
322 6.5588 0.00000
323 6.5877 0.00000
324 6.5925 0.00000
325 6.6233 0.00000
326 6.6510 0.00000
327 6.6583 0.00000
328 6.7537 0.00000
329 6.7597 0.00000
330 6.7849 0.00000
331 6.7998 0.00000
332 6.8216 0.00000
333 6.8627 0.00000
334 6.8767 0.00000
335 6.9036 0.00000
336 6.9236 0.00000
337 6.9533 0.00000
338 7.0087 0.00000
339 7.0363 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9766 2.00000
3 -21.8197 2.00000
4 -21.7687 2.00000
5 -21.7171 2.00000
6 -21.6270 2.00000
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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
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 37.417 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.283 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.909 -0.001 0.000
-0.001 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.017 0.075 -0.081 -0.008 -0.033
-7.077 3.881 -0.118 -0.012 -0.042 0.047 0.005 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.015 0.046
0.017 -0.012 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.075 -0.042 -0.119 0.022 5.976 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -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 57560.54137 57514.31192-69099.98910 -70.37723 419.63926 -163.38397
Hartree 67493.91848 67201.76416-56803.76724 1.54542 460.26055 -107.00983
E(xc) -2611.04172 -2609.62769 -2611.12976 0.63090 -0.11461 -0.48318
Local ************************117998.49198 78.28448 -899.94827 236.10020
n-local -800.48582 -794.74637 -781.58222 -10.71960 -5.37296 1.40427
augment 335.34643 332.11881 329.93194 0.66380 1.83573 1.99404
Kinetic 10529.83260 10478.87315 10443.32665 8.58246 28.07915 28.07708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8969477 -23.1657519 -41.1205539 8.6102223 4.3788519 -3.3013876
in kB -12.8901269 -16.6849390 -29.6167350 6.2014406 3.1538314 -2.3777968
external PRESSURE = -19.7306003 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.122E+03 -.116E+03 -.741E+03 -.151E+03 0.133E+03 0.772E+03 0.294E+02 -.171E+02 -.306E+02 -.556E-03 0.345E-03 0.871E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.284E-07 -.266E-04 -.298E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.114E-04 -.156E-04 -.106E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.137E-04 0.626E-05 -.146E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.878E-05 0.357E-04 -.133E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.167E-05 -.334E-04 -.157E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.200E-04 -.244E-04 -.756E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.181E-04 -.114E-04 0.380E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.859E-05 0.467E-04 -.981E-04
-.332E+02 0.388E+02 -.268E+02 0.390E+02 -.419E+02 0.223E+02 -.574E+01 0.303E+01 0.446E+01 0.279E-04 -.386E-04 0.119E-04
0.455E+02 0.550E+02 -.965E+02 -.513E+02 -.597E+02 0.932E+02 0.582E+01 0.468E+01 0.331E+01 0.298E-04 -.240E-04 0.857E-04
0.464E+02 -.765E+02 -.146E+03 -.513E+02 0.832E+02 0.146E+03 0.491E+01 -.669E+01 0.465E+00 -.157E-04 -.677E-04 0.115E-03
-.242E+02 0.748E+02 -.163E+03 0.266E+02 -.825E+02 0.163E+03 -.239E+01 0.773E+01 -.485E+00 0.209E-04 0.359E-04 0.179E-03
0.383E+02 -.274E+01 -.194E+03 -.432E+02 0.474E-02 0.200E+03 0.510E+01 0.263E+01 -.608E+01 0.102E-04 0.419E-04 0.181E-03
-.917E+02 -.672E+01 -.156E+03 0.997E+02 0.761E+01 0.157E+03 -.815E+01 -.750E+00 -.873E+00 0.182E-04 0.460E-04 0.104E-03
-.505E+02 0.201E+02 -.141E+03 0.565E+02 -.233E+02 0.142E+03 -.664E+01 0.360E+01 -.165E+01 -.101E-03 0.482E-04 0.105E-03
0.292E+02 -.313E+02 -.700E+02 -.302E+02 0.315E+02 0.625E+02 0.937E+00 -.226E+00 0.791E+01 -.614E-04 0.582E-04 0.200E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.347E+02 0.998E+02 0.217E-12 0.313E-12 0.370E-11 0.138E+03 0.348E+02 -.998E+02 -.582E-03 0.755E-03 0.200E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.020998 0.074501 0.045002
3.63426 1.19171 7.19257 -0.079164 -0.055910 -0.087677
2.94295 0.85256 14.25669 -0.073828 -0.097320 -0.150127
0.97123 3.85722 3.50329 -0.011743 -0.027988 -0.037087
0.90298 3.70573 10.83359 -0.068412 0.504392 -0.577330
3.41744 3.59745 5.35298 -0.004807 0.009050 -0.093119
3.35708 3.37301 12.56716 0.041235 0.012066 0.098401
1.24822 6.13428 8.94548 -0.101116 -0.211140 0.206979
3.69168 6.06675 7.18110 -0.035245 0.005816 0.022627
3.28609 5.73797 14.52925 -0.092612 -0.041953 -0.162262
1.09875 8.71490 3.43082 -0.002249 -0.011980 -0.052255
0.85291 8.51974 10.85694 0.454736 -0.206217 -0.010394
3.49687 8.47842 5.34982 -0.013154 -0.033611 -0.097916
3.37181 8.15623 12.64052 0.049523 -0.023694 0.024682
6.08082 1.67149 9.05690 0.018903 -0.051196 -0.228894
8.46497 0.94761 7.21716 0.070948 -0.028802 -0.124961
7.92713 1.18859 14.45006 0.092170 0.012881 0.008256
5.80672 3.57953 3.47663 0.043225 -0.015937 -0.025798
5.83939 4.12208 10.79654 -0.263324 0.853294 -0.215493
8.24510 3.37049 5.37307 0.016782 0.059755 -0.096905
8.16413 3.43981 12.55531 0.042460 0.035175 -0.041297
6.15272 6.59847 9.01979 -0.059853 -0.081233 0.099108
8.52731 5.87548 7.14392 0.060863 0.014455 0.007245
7.99958 6.40244 15.23220 -0.182415 -0.075639 -0.036045
5.87792 8.45681 3.45466 0.041597 -0.007033 -0.016224
5.74215 8.99612 10.84903 0.348268 -0.652512 0.581155
8.34349 8.26946 5.30158 -0.000963 0.011876 -0.119996
8.19696 8.34497 12.75585 0.027787 0.138678 -0.057708
9.40929 3.77003 15.24826 0.100663 -0.091481 -0.047796
5.27971 2.07994 15.19509 -0.040229 0.023420 -0.042000
5.60739 4.94306 16.31073 0.041253 0.002600 -0.329289
0.68906 0.15158 2.41805 -0.010735 -0.018362 0.024546
0.78567 0.28331 10.26951 -0.111866 -0.016058 -0.020306
2.92915 2.34931 6.28508 0.005474 0.005127 0.040553
2.93571 1.81479 12.93195 -0.036022 0.020500 -0.047819
1.49618 2.62137 2.51760 0.004499 0.039634 0.015000
1.51343 2.69829 9.71899 -0.026790 -0.153931 -0.061013
4.06631 4.77389 6.27283 0.021388 -0.067553 -0.002649
3.50317 4.24257 13.95053 -0.000820 -0.033468 -0.105588
4.52441 3.01355 4.30959 0.029666 -0.022091 0.018379
4.36128 3.65678 11.25752 -0.518667 -0.657471 1.250338
2.16173 4.24702 4.55125 -0.037257 0.020511 0.025380
1.92678 3.96443 12.03110 0.030125 0.016725 0.016099
2.59657 0.68791 8.34404 0.019630 -0.003949 -0.008546
1.46718 0.69362 14.92312 -0.070815 0.008061 0.025343
0.12807 1.41329 7.87155 -0.030541 0.026825 -0.015453
8.72702 2.25211 15.42636 -0.004096 0.020693 0.035975
0.48642 5.07362 2.56712 -0.004721 -0.018128 0.028358
0.68239 5.13945 10.10047 -0.272848 0.156104 -0.450615
2.99592 7.23511 6.28094 -0.014394 0.045177 -0.000471
3.74273 6.70481 13.27513 0.135538 0.087476 0.019826
1.60715 7.43449 2.49554 0.003357 0.003594 0.026149
1.39514 7.58721 9.65202 -0.042794 0.126735 0.025953
4.10124 9.67208 6.28252 0.020294 -0.023639 0.029833
3.66019 9.20093 13.85204 0.009969 -0.016921 -0.029717
4.63566 7.89038 4.34491 0.010605 0.002948 0.038186
4.27747 8.48321 11.32740 0.096209 -0.121055 0.070770
2.26703 9.11407 4.49902 -0.014254 0.024474 0.039138
1.82169 8.39974 12.16997 0.080335 -0.144031 0.014842
2.69151 5.62938 8.39388 0.059841 0.020001 -0.060578
0.27148 6.26216 7.65740 -0.009259 0.062004 -0.070293
9.00000 5.23858 15.91503 0.129685 0.049635 0.101351
5.42859 9.62889 2.44543 0.011283 -0.013776 0.017644
5.59987 0.78541 10.34024 0.073853 -0.057022 0.249563
7.95691 1.90265 6.00586 -0.026666 0.021212 0.046574
7.64974 1.95555 13.02697 -0.003141 0.034164 -0.015947
6.33020 2.31104 2.53359 -0.014727 0.025950 0.012924
6.41125 3.16724 9.60722 0.081422 -0.050071 0.201366
8.55761 4.33848 6.64003 -0.012285 -0.084800 -0.025980
8.98624 4.17876 13.72563 0.061773 -0.012383 -0.004430
9.49345 3.21236 4.35201 0.047373 -0.032552 0.008377
9.21417 3.18482 11.40914 1.077679 -0.318282 -1.697696
6.97112 3.95283 4.55476 -0.039680 0.013185 0.020880
6.87356 4.24583 12.05085 -0.008409 0.000258 -0.022229
7.38561 0.95345 8.42688 -0.092752 0.026625 0.087816
6.50571 0.95824 15.24638 0.043640 -0.159806 -0.034018
4.94423 1.81539 7.91366 0.080119 0.017202 0.094384
3.82684 1.44046 15.50607 0.016123 0.010877 0.033654
5.39188 4.76836 2.47371 -0.007249 -0.005187 -0.003711
5.71996 5.64559 10.25988 -0.194809 0.058574 -0.328710
8.04192 6.78240 5.88734 -0.033058 0.037265 0.010978
8.18438 7.00765 13.70455 0.179562 -0.047932 0.032988
6.37031 7.17392 2.51569 0.011584 0.020280 0.018804
6.31022 8.09821 9.62411 -0.002951 0.126282 -0.041814
8.65981 9.20799 6.59356 0.011939 -0.021094 0.028237
8.64161 9.53910 13.90714 0.000525 -0.007769 0.006941
9.59077 8.13619 4.28109 0.059154 -0.028072 0.025889
9.11864 8.07752 11.38299 -0.679449 0.439110 1.621287
7.07350 8.86620 4.48648 -0.049198 0.038771 0.006259
6.75046 8.83337 12.16321 -0.016848 0.005679 -0.026613
7.55532 6.06459 8.42570 -0.023911 -0.007008 0.003824
6.57091 5.62698 15.18454 -0.019504 -0.212624 -0.178591
5.06044 6.64361 7.82687 0.012316 0.021595 -0.037549
4.17765 5.69629 15.94056 -0.017608 -0.004001 -0.082398
5.48453 3.32201 16.19294 0.222738 0.069132 -0.045658
5.27285 2.59595 13.62893 -0.026207 -0.114261 -0.102958
8.07263 7.57908 16.36528 0.052137 -0.021772 -0.000970
1.18827 3.56392 15.76931 -0.032486 -0.064670 -0.025406
1.77873 6.28708 14.80582 0.067194 0.152060 0.098128
6.26032 5.09222 17.81738 -0.395685 0.397446 -0.029258
3.90020 6.48301 18.51245 0.323271 -0.074617 0.372540
0.99677 1.09538 2.51430 0.003401 -0.015914 -0.014535
1.93781 2.90544 1.70088 0.007653 -0.015779 -0.006571
0.92650 5.96792 2.56807 0.010280 0.010783 -0.012668
2.03831 7.68318 1.66149 0.000646 -0.016448 0.001919
5.76374 0.82128 2.53251 0.003425 -0.015072 -0.029174
6.70644 2.57656 1.67841 0.000126 -0.012087 0.000625
5.76637 5.69054 2.53888 0.013773 0.017969 -0.012806
6.75992 7.42664 1.66255 0.003904 -0.020112 0.002031
5.99852 2.20588 13.09567 0.039404 -0.047453 -0.104316
0.78491 0.13460 14.50501 -0.053660 -0.029857 -0.021084
7.48898 8.35102 16.27968 0.001480 -0.010574 -0.007738
1.45541 2.62125 15.81355 -0.008468 0.047223 -0.003402
1.20448 5.96339 15.51835 0.147366 -0.111671 0.247392
7.22825 5.18232 17.88748 -0.165751 0.140889 -0.050567
4.75686 6.01479 18.68826 -0.641405 0.446273 -0.163887
3.81807 6.49480 17.53316 0.007726 -0.030019 0.463808
-----------------------------------------------------------------------------------
total drift: 0.048585 0.090907 0.015832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7118521390 eV
energy without entropy= -846.7234480015 energy(sigma->0) = -846.71571743
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.991 0.508 2.131
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.958 0.485 2.062
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.620 0.975 0.507 2.102
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.473 2.042
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 0.903 0.442 1.947
29 0.624 0.958 0.475 2.057
30 0.631 0.989 0.505 2.124
31 0.621 0.959 0.482 2.062
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 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.984 0.005 4.223
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 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
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 2.997 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 2.997 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.245 2.974 0.008 4.226
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.989 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.235 2.967 0.005 4.208
95 1.234 3.001 0.005 4.240
96 1.246 2.985 0.011 4.242
97 1.243 2.957 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.240 2.969 0.010 4.220
100 1.238 2.963 0.010 4.212
101 1.248 2.931 0.014 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 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.150 0.005 0.000 0.156
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.11 239.34 16.12 363.58
total amount of memory used by VASP MPI-rank0 426164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12098. 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): 1078.765
User time (sec): 884.476
System time (sec): 194.289
Elapsed time (sec): 1079.858
Maximum memory used (kb): 944008.
Average memory used (kb): N/A
Minor page faults: 315378
Major page faults: 0
Voluntary context switches: 23876