iterations/neb0_image08_iter30_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 05:30:57
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.305 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.351 0.538- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.598 0.616- 94 1.61 39 1.63 99 1.64 51 1.65
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.67
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.657 0.653- 92 1.63 97 1.63 82 1.66 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.221 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.606 0.497 0.720- 95 1.65 101 1.66 92 1.67 100 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.356 0.442 0.596- 10 1.63 7 1.64
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.515- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.689 0.562- 14 1.62 10 1.65
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.927 0.542 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.101 0.652- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.826 0.718 0.587- 28 1.66 24 1.66
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.594- 17 1.67 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.67
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.579 0.663- 24 1.63 31 1.67
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.618 0.675- 117 0.95 10 1.61
95 0.554 0.344 0.698- 30 1.61 31 1.65
96 0.543 0.275 0.586- 110 0.98 30 1.65
97 0.831 0.781 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.159 0.649 0.623- 114 0.98 10 1.64
100 0.734 0.451 0.764- 115 0.97 31 1.67
101 0.506 0.581 0.766- 116 0.96 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.657- 99 0.98
115 0.809 0.516 0.768- 100 0.97
116 0.534 0.574 0.805- 101 0.96
117 0.370 0.672 0.707- 94 0.95
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)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304572620 0.089481170 0.609497560
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342724800 0.351155830 0.537534980
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318973900 0.598282540 0.616043540
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340657040 0.841290200 0.538660750
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811690960 0.122380190 0.617006520
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.833003590 0.353710510 0.536189730
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812365470 0.656846520 0.652909190
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835714940 0.855556170 0.545331530
0.964455440 0.388541250 0.650594200
0.542982640 0.220556320 0.652679940
0.605632650 0.496938320 0.720269920
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305291190 0.189630520 0.553000850
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355568570 0.442324840 0.596292550
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193262490 0.406648070 0.514519520
0.261885800 0.073200270 0.356510000
0.151206730 0.073905120 0.637011090
0.008559350 0.147641230 0.336342060
0.895842720 0.231488480 0.658050940
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.376109990 0.688805420 0.561604930
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372870640 0.943925340 0.591809050
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181812500 0.866429940 0.519682300
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.926862460 0.542472720 0.678005870
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782125180 0.200421240 0.555952070
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916445970 0.429705050 0.586172830
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701008790 0.437100460 0.514676380
0.753356380 0.100451130 0.360046030
0.666452080 0.101261840 0.652019630
0.502812360 0.188906410 0.338139770
0.394970460 0.148588700 0.663030910
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826244410 0.717914700 0.586924950
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885128700 0.978677480 0.593644550
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688476980 0.908237890 0.519452430
0.770772090 0.624976230 0.359995680
0.665616430 0.579455680 0.663007270
0.514737690 0.684396840 0.334435130
0.400700730 0.617641440 0.675336260
0.554183230 0.344346640 0.698187260
0.543151860 0.274762700 0.586108310
0.830739100 0.781074400 0.699148120
0.121044700 0.365535110 0.672393500
0.159472970 0.649381990 0.623291130
0.733728170 0.451482690 0.763903160
0.506400840 0.581403850 0.765756640
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.613527030 0.230730450 0.562319920
0.081299320 0.016785410 0.618635470
0.769629610 0.858929530 0.695275450
0.146965430 0.268301540 0.673429930
0.109812640 0.616446300 0.656854200
0.809309210 0.515567890 0.767677230
0.534248700 0.573895480 0.804944570
0.369737120 0.671725750 0.706772390
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30457262 0.08948117 0.60949756
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34272480 0.35115583 0.53753498
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31897390 0.59828254 0.61604354
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34065704 0.84129020 0.53866075
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81169096 0.12238019 0.61700652
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83300359 0.35371051 0.53618973
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81236547 0.65684652 0.65290919
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83571494 0.85555617 0.54533153
0.96445544 0.38854125 0.65059420
0.54298264 0.22055632 0.65267994
0.60563265 0.49693832 0.72026992
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30529119 0.18963052 0.55300085
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35556857 0.44232484 0.59629255
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19326249 0.40664807 0.51451952
0.26188580 0.07320027 0.35651000
0.15120673 0.07390512 0.63701109
0.00855935 0.14764123 0.33634206
0.89584272 0.23148848 0.65805094
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37610999 0.68880542 0.56160493
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37287064 0.94392534 0.59180905
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18181250 0.86642994 0.51968230
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92686246 0.54247272 0.67800587
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78212518 0.20042124 0.55595207
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91644597 0.42970505 0.58617283
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70100879 0.43710046 0.51467638
0.75335638 0.10045113 0.36004603
0.66645208 0.10126184 0.65201963
0.50281236 0.18890641 0.33813977
0.39497046 0.14858870 0.66303091
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82624441 0.71791470 0.58692495
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88512870 0.97867748 0.59364455
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68847698 0.90823789 0.51945243
0.77077209 0.62497623 0.35999568
0.66561643 0.57945568 0.66300727
0.51473769 0.68439684 0.33443513
0.40070073 0.61764144 0.67533626
0.55418323 0.34434664 0.69818726
0.54315186 0.27476270 0.58610831
0.83073910 0.78107440 0.69914812
0.12104470 0.36553511 0.67239350
0.15947297 0.64938199 0.62329113
0.73372817 0.45148269 0.76390316
0.50640084 0.58140385 0.76575664
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61352703 0.23073045 0.56231992
0.08129932 0.01678541 0.61863547
0.76962961 0.85892953 0.69527545
0.14696543 0.26830154 0.67342993
0.10981264 0.61644630 0.65685420
0.80930921 0.51556789 0.76767723
0.53424870 0.57389548 0.80494457
0.36973712 0.67172575 0.70677239
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96785307 0.87193315 14.27911380
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33962012 3.42177478 12.59319750
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10818375 5.82985652 14.43247092
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31947121 8.19780092 12.61957168
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90937646 1.19251173 14.45503131
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11705354 3.44666840 12.56168141
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91594910 6.40052268 15.29614757
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14347380 8.33681310 12.77585258
9.39796243 3.78607027 15.24191273
5.29099660 2.14917136 15.29077678
5.90147834 4.84232601 16.87425320
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97485505 1.84782047 12.95552695
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46477393 4.31015478 13.96975105
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88321155 3.96250892 12.05399867
2.55189904 0.71328685 8.35220220
1.47340676 0.72015514 14.92369197
0.08340505 1.43866339 7.87971415
8.72937813 2.25569783 15.41660685
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66493610 6.71194043 13.15710059
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63337083 9.19791057 13.86471304
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77163918 8.44277059 12.17495063
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03164441 5.28602777 15.88410456
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62127803 1.95296870 13.02466719
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93014279 4.18718351 13.73266949
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83085397 4.25924675 12.05767353
7.34094564 0.97882796 8.43504318
6.49412233 0.98672777 15.27530725
4.89956454 1.84076451 7.92183033
3.84871855 1.44789584 15.53327599
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05118993 6.99559057 13.75028991
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62497729 9.53654654 13.90771455
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70874001 8.85016064 12.16956531
7.51064989 6.08996838 8.43386359
6.48597949 5.64640157 15.53272216
5.01576877 6.66898182 7.83503921
3.90455614 6.01849584 15.82156179
5.40013873 3.35542385 16.35690771
5.29264553 2.67737567 13.73115793
8.09498763 7.61103890 16.37941843
1.17949829 3.56189108 15.75261975
1.55395565 6.32778591 14.60226514
7.14968208 4.39939181 17.89647878
4.93453183 5.66538516 17.93990152
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.97840371 2.24831134 13.17385114
0.79220659 0.16356241 14.49319383
7.49951720 8.36968420 16.28869075
1.43207818 2.61441606 15.77690090
1.07004950 6.00685001 15.38857000
7.88616792 5.02385850 17.98489649
5.20589029 5.59222120 18.85798380
3.60283681 6.54551066 16.55803739
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1347
Maximum index for augmentation-charges 1355 (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) : 0.4236189E+04 (-0.2386243E+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 = 46077.68153519
-Hartree energ DENC = -76184.74290961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91599142
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00608552
eigenvalues EBANDS = -1929.73164213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.18897681 eV
energy without entropy = 4236.18289128 energy(sigma->0) = 4236.18694830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664437E+04 (-0.4565437E+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 = 46077.68153519
-Hartree energ DENC = -76184.74290961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91599142
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01048232
eigenvalues EBANDS = -6594.17313209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.24811636 eV
energy without entropy = -428.25859868 energy(sigma->0) = -428.25161047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146191E+03 (-0.5124105E+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 = 46077.68153519
-Hartree energ DENC = -76184.74290961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91599142
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09496738
eigenvalues EBANDS = -7108.87671410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.86721331 eV
energy without entropy = -942.96218069 energy(sigma->0) = -942.89886910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226154E+02 (-0.1221605E+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 = 46077.68153519
-Hartree energ DENC = -76184.74290961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91599142
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10278872
eigenvalues EBANDS = -7121.14607530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12875317 eV
energy without entropy = -955.23154189 energy(sigma->0) = -955.16301608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4029263E+00 (-0.4023956E+00)
number of electron 560.0000462 magnetization
augmentation part 51.8971212 magnetization
Broyden mixing:
rms(total) = 0.81194E+01 rms(broyden)= 0.81138E+01
rms(prec ) = 0.84320E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -76184.74290961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91599142
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10099701
eigenvalues EBANDS = -7121.54720991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53167949 eV
energy without entropy = -955.63267650 energy(sigma->0) = -955.56534516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080931E+03 (-0.4711082E+02)
number of electron 560.0000387 magnetization
augmentation part 42.2562077 magnetization
Broyden mixing:
rms(total) = 0.37601E+01 rms(broyden)= 0.37578E+01
rms(prec ) = 0.37939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -77511.15924371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77426416
PAW double counting = 45863.14572243 -45466.51791049
entropy T*S EENTRO = 0.10080973
eigenvalues EBANDS = -5747.18094544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.43859715 eV
energy without entropy = -847.53940687 energy(sigma->0) = -847.47220039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5595876E+00 (-0.1470563E+01)
number of electron 560.0000387 magnetization
augmentation part 41.5709223 magnetization
Broyden mixing:
rms(total) = 0.14730E+01 rms(broyden)= 0.14727E+01
rms(prec ) = 0.15025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.2811 1.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -77730.79905882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90443678
PAW double counting = 65417.33041879 -65020.39022377
entropy T*S EENTRO = 0.08311633
eigenvalues EBANDS = -5538.40640507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87900957 eV
energy without entropy = -846.96212591 energy(sigma->0) = -846.90671502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.3417305E+00 (-0.8730373E-01)
number of electron 560.0000387 magnetization
augmentation part 41.7563575 magnetization
Broyden mixing:
rms(total) = 0.60328E+00 rms(broyden)= 0.60317E+00
rms(prec ) = 0.62246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
1.0715 1.0715 2.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -77844.09210066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95669570
PAW double counting = 75701.72666119 -75304.80382343
entropy T*S EENTRO = 0.08744801
eigenvalues EBANDS = -5428.81086602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53727903 eV
energy without entropy = -846.62472704 energy(sigma->0) = -846.56642836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.1015947E+00 (-0.7349546E-01)
number of electron 560.0000388 magnetization
augmentation part 41.7371691 magnetization
Broyden mixing:
rms(total) = 0.19187E+00 rms(broyden)= 0.19134E+00
rms(prec ) = 0.21757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
2.4338 1.0983 1.0983 0.6865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -77958.95306372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.99171473
PAW double counting = 82629.48582916 -82233.01632761
entropy T*S EENTRO = 0.11147997
eigenvalues EBANDS = -5318.45402303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43568432 eV
energy without entropy = -846.54716428 energy(sigma->0) = -846.47284430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.5632270E-02 (-0.2357064E-01)
number of electron 560.0000388 magnetization
augmentation part 41.7093294 magnetization
Broyden mixing:
rms(total) = 0.15938E+00 rms(broyden)= 0.15878E+00
rms(prec ) = 0.17686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
2.5432 1.1344 1.1344 0.6030 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -77986.98185850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.78288297
PAW double counting = 82939.55829667 -82543.14725411
entropy T*S EENTRO = 0.08519572
eigenvalues EBANDS = -5291.13728552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44131659 eV
energy without entropy = -846.52651231 energy(sigma->0) = -846.46971516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.2006675E-01 (-0.9684603E-02)
number of electron 560.0000385 magnetization
augmentation part 41.6885463 magnetization
Broyden mixing:
rms(total) = 0.11273E+00 rms(broyden)= 0.11208E+00
rms(prec ) = 0.12630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
2.5426 1.4488 1.0522 0.9476 0.4767 0.4767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78005.00802904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29251203
PAW double counting = 83172.04652470 -82775.64832397
entropy T*S EENTRO = 0.11667025
eigenvalues EBANDS = -5273.61931000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42124983 eV
energy without entropy = -846.53792008 energy(sigma->0) = -846.46013992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.1855013E-01 (-0.9092822E-02)
number of electron 560.0000388 magnetization
augmentation part 41.6728148 magnetization
Broyden mixing:
rms(total) = 0.95800E-01 rms(broyden)= 0.95312E-01
rms(prec ) = 0.11110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
2.5699 1.7327 0.9533 0.9533 0.6591 0.6591 0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78016.63875527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51063799
PAW double counting = 82832.76226785 -82436.33293428
entropy T*S EENTRO = 0.11604082
eigenvalues EBANDS = -5262.21866300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40269971 eV
energy without entropy = -846.51874053 energy(sigma->0) = -846.44137998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.1335565E-01 (-0.2060294E-02)
number of electron 560.0000387 magnetization
augmentation part 41.6761855 magnetization
Broyden mixing:
rms(total) = 0.46389E-01 rms(broyden)= 0.45868E-01
rms(prec ) = 0.56131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0811
2.5673 1.9004 0.9871 0.9871 0.6865 0.6865 0.4171 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78030.48043521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58420257
PAW double counting = 82607.68529300 -82211.19470105
entropy T*S EENTRO = 0.13247343
eigenvalues EBANDS = -5248.51488297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38934405 eV
energy without entropy = -846.52181748 energy(sigma->0) = -846.43350186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3774616E-03 (-0.3130148E-02)
number of electron 560.0000387 magnetization
augmentation part 41.6761169 magnetization
Broyden mixing:
rms(total) = 0.59362E-01 rms(broyden)= 0.59133E-01
rms(prec ) = 0.72223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
2.5892 2.1151 1.0451 1.0451 0.9642 0.6829 0.5349 0.5349 0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78036.55193271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62349772
PAW double counting = 82491.62405451 -82095.11338520
entropy T*S EENTRO = 0.13090198
eigenvalues EBANDS = -5242.50080907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38896659 eV
energy without entropy = -846.51986857 energy(sigma->0) = -846.43260059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) : 0.2421501E-02 (-0.2726863E-02)
number of electron 560.0000387 magnetization
augmentation part 41.6792325 magnetization
Broyden mixing:
rms(total) = 0.48482E-01 rms(broyden)= 0.48002E-01
rms(prec ) = 0.60370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
2.6153 2.2506 1.1032 1.1032 0.9880 0.6825 0.6825 0.4264 0.4264 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78046.30250769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65411509
PAW double counting = 82379.51729525 -81982.97414150
entropy T*S EENTRO = 0.13658353
eigenvalues EBANDS = -5232.81659595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38654509 eV
energy without entropy = -846.52312862 energy(sigma->0) = -846.43207293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1343555E-02 (-0.8590814E-03)
number of electron 560.0000386 magnetization
augmentation part 41.6808627 magnetization
Broyden mixing:
rms(total) = 0.32011E-01 rms(broyden)= 0.31835E-01
rms(prec ) = 0.38654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
2.6762 2.2920 1.2190 1.2190 1.0335 0.9070 0.9070 0.4746 0.4746 0.2898
0.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78053.44645075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68329270
PAW double counting = 82318.36617000 -81921.80764090
entropy T*S EENTRO = 0.13782676
eigenvalues EBANDS = -5225.71710554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38520153 eV
energy without entropy = -846.52302830 energy(sigma->0) = -846.43114379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.8453244E-03 (-0.1091179E-02)
number of electron 560.0000386 magnetization
augmentation part 41.6820748 magnetization
Broyden mixing:
rms(total) = 0.25529E-01 rms(broyden)= 0.25452E-01
rms(prec ) = 0.31091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
2.7059 2.3732 1.6225 1.0739 1.0739 0.8611 0.8611 0.4891 0.4891 0.5210
0.3336 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78061.39929621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72408704
PAW double counting = 82292.99067947 -81896.42124928
entropy T*S EENTRO = 0.13794224
eigenvalues EBANDS = -5217.81691630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38604686 eV
energy without entropy = -846.52398910 energy(sigma->0) = -846.43202760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1047015E-02 (-0.3008886E-03)
number of electron 560.0000387 magnetization
augmentation part 41.6803315 magnetization
Broyden mixing:
rms(total) = 0.18093E-01 rms(broyden)= 0.18006E-01
rms(prec ) = 0.23436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
2.9028 2.5643 1.5256 1.0362 1.0362 1.0037 0.8222 0.8222 0.5781 0.4787
0.4787 0.3153 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78067.67798065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75095087
PAW double counting = 82281.45978064 -81884.88685265
entropy T*S EENTRO = 0.13769359
eigenvalues EBANDS = -5211.56939186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38709387 eV
energy without entropy = -846.52478747 energy(sigma->0) = -846.43299174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.2105721E-02 (-0.3545967E-03)
number of electron 560.0000387 magnetization
augmentation part 41.6791738 magnetization
Broyden mixing:
rms(total) = 0.29355E-01 rms(broyden)= 0.29252E-01
rms(prec ) = 0.34807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
3.1179 2.6003 1.1831 1.1831 1.2349 1.1829 0.8528 0.8528 0.6142 0.6142
0.4835 0.4835 0.3042 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78073.34685409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77620928
PAW double counting = 82266.64510119 -81870.06835982
entropy T*S EENTRO = 0.13740811
eigenvalues EBANDS = -5205.93141045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38919959 eV
energy without entropy = -846.52660771 energy(sigma->0) = -846.43500230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.1755848E-02 (-0.3623747E-03)
number of electron 560.0000387 magnetization
augmentation part 41.6787072 magnetization
Broyden mixing:
rms(total) = 0.11097E-01 rms(broyden)= 0.10872E-01
rms(prec ) = 0.13363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
3.7556 2.6720 1.9311 1.7554 1.0823 1.0823 0.8066 0.8066 0.8002 0.8002
0.4851 0.4851 0.5276 0.3046 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78078.78735349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79164710
PAW double counting = 82271.59574807 -81875.01623885
entropy T*S EENTRO = 0.13963115
eigenvalues EBANDS = -5200.51309561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39095544 eV
energy without entropy = -846.53058659 energy(sigma->0) = -846.43749916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4509628E-02 (-0.1711465E-03)
number of electron 560.0000387 magnetization
augmentation part 41.6777469 magnetization
Broyden mixing:
rms(total) = 0.11909E-01 rms(broyden)= 0.11883E-01
rms(prec ) = 0.13949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
4.4068 2.6830 2.3471 1.2547 1.0808 1.0808 0.8118 0.8118 0.9240 0.9240
0.5783 0.5783 0.4895 0.4895 0.3036 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78086.30333217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81418115
PAW double counting = 82313.89553562 -81917.31925439
entropy T*S EENTRO = 0.13917335
eigenvalues EBANDS = -5193.02047481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39546507 eV
energy without entropy = -846.53463842 energy(sigma->0) = -846.44185619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1115775E-02 (-0.6923566E-04)
number of electron 560.0000387 magnetization
augmentation part 41.6781534 magnetization
Broyden mixing:
rms(total) = 0.40629E-02 rms(broyden)= 0.39411E-02
rms(prec ) = 0.48570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
4.7438 2.6827 2.4507 1.2497 1.2497 1.0663 1.0663 0.8130 0.8130 0.7901
0.7901 0.4880 0.4880 0.6098 0.5689 0.3035 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78088.82325012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81639988
PAW double counting = 82321.92858018 -81925.35170881
entropy T*S EENTRO = 0.14027707
eigenvalues EBANDS = -5190.50558521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39658084 eV
energy without entropy = -846.53685791 energy(sigma->0) = -846.44333987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8721701E-03 (-0.1279757E-04)
number of electron 560.0000387 magnetization
augmentation part 41.6786549 magnetization
Broyden mixing:
rms(total) = 0.36738E-02 rms(broyden)= 0.36581E-02
rms(prec ) = 0.43201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
5.5592 2.6807 2.5186 1.4767 1.4767 0.8154 0.8154 1.0277 1.0277 0.9369
0.9369 0.7855 0.4885 0.4885 0.6558 0.5832 0.3036 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78089.82884990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81378776
PAW double counting = 82325.19196825 -81928.61545459
entropy T*S EENTRO = 0.14024380
eigenvalues EBANDS = -5189.49785452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39745301 eV
energy without entropy = -846.53769682 energy(sigma->0) = -846.44420095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.7791077E-03 (-0.6947608E-05)
number of electron 560.0000387 magnetization
augmentation part 41.6787066 magnetization
Broyden mixing:
rms(total) = 0.26813E-02 rms(broyden)= 0.26787E-02
rms(prec ) = 0.32240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
6.2551 2.6946 2.5129 1.3932 1.3932 1.2578 1.2578 0.8113 0.8113 1.0184
1.0184 0.8067 0.8067 0.4884 0.4884 0.6255 0.5778 0.3036 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78091.02265842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81478167
PAW double counting = 82328.05579834 -81931.47993618
entropy T*S EENTRO = 0.14011434
eigenvalues EBANDS = -5188.30503806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39823212 eV
energy without entropy = -846.53834646 energy(sigma->0) = -846.44493690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3031548E-03 (-0.3528126E-05)
number of electron 560.0000387 magnetization
augmentation part 41.6785327 magnetization
Broyden mixing:
rms(total) = 0.92895E-03 rms(broyden)= 0.91040E-03
rms(prec ) = 0.11521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
7.1179 2.9830 2.4228 2.4228 1.2627 1.2627 1.0943 1.0943 1.0332 1.0332
0.8111 0.8111 0.8157 0.8157 0.4883 0.4883 0.6374 0.5733 0.3036 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78091.43536392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81651428
PAW double counting = 82328.21992909 -81931.64487919
entropy T*S EENTRO = 0.13998865
eigenvalues EBANDS = -5187.89343038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39853528 eV
energy without entropy = -846.53852393 energy(sigma->0) = -846.44519816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.2869301E-03 (-0.3050915E-05)
number of electron 560.0000387 magnetization
augmentation part 41.6783458 magnetization
Broyden mixing:
rms(total) = 0.96233E-03 rms(broyden)= 0.95642E-03
rms(prec ) = 0.11002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
7.4733 3.2124 2.5154 2.5154 1.2054 1.2054 1.2580 1.2580 0.8105 0.8105
1.0082 1.0082 0.8533 0.8533 0.7847 0.4884 0.4884 0.6509 0.5721 0.3036
0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78091.75306779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81668614
PAW double counting = 82327.77627678 -81931.20170616
entropy T*S EENTRO = 0.13990240
eigenvalues EBANDS = -5187.57561975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39882221 eV
energy without entropy = -846.53872461 energy(sigma->0) = -846.44545634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5671101E-04 (-0.1067438E-05)
number of electron 560.0000387 magnetization
augmentation part 41.6783976 magnetization
Broyden mixing:
rms(total) = 0.48950E-03 rms(broyden)= 0.48566E-03
rms(prec ) = 0.57081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
7.4951 3.3764 2.5425 2.3257 1.3321 1.3321 1.3312 1.3312 0.8111 0.8111
1.0156 0.9012 0.9012 0.8554 0.8554 0.2857 0.3036 0.4883 0.4883 0.5793
0.6076 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78091.77402613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81579193
PAW double counting = 82327.49070193 -81930.91587748
entropy T*S EENTRO = 0.13988728
eigenvalues EBANDS = -5187.55406263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39887892 eV
energy without entropy = -846.53876620 energy(sigma->0) = -846.44550801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2491972E-04 (-0.3891932E-06)
number of electron 560.0000387 magnetization
augmentation part 41.6784214 magnetization
Broyden mixing:
rms(total) = 0.58213E-03 rms(broyden)= 0.58099E-03
rms(prec ) = 0.68044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
7.8410 3.5711 2.4654 2.4654 2.2663 1.2293 1.2293 1.2639 0.8101 0.8101
0.8680 0.8680 0.9874 0.9874 0.8854 0.8854 0.8686 0.4884 0.4884 0.6486
0.5734 0.3036 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78091.75139014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81524751
PAW double counting = 82327.56186632 -81930.98699948
entropy T*S EENTRO = 0.13987330
eigenvalues EBANDS = -5187.57620754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39890384 eV
energy without entropy = -846.53877713 energy(sigma->0) = -846.44552827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2532666E-04 (-0.2014829E-06)
number of electron 560.0000387 magnetization
augmentation part 41.6784449 magnetization
Broyden mixing:
rms(total) = 0.22848E-03 rms(broyden)= 0.22546E-03
rms(prec ) = 0.26992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
7.9044 3.9644 2.5799 2.3726 2.3726 1.5364 1.2528 1.2528 0.8107 0.8107
1.0664 1.0664 1.0424 0.8997 0.8997 0.7950 0.7950 0.7561 0.4884 0.4884
0.6497 0.5736 0.3036 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78091.74982285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81536665
PAW double counting = 82326.85751101 -81930.28240209
entropy T*S EENTRO = 0.13982299
eigenvalues EBANDS = -5187.57811106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39892916 eV
energy without entropy = -846.53875215 energy(sigma->0) = -846.44553683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7636692E-05 (-0.1306505E-06)
number of electron 560.0000387 magnetization
augmentation part 41.6784449 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.68153519
-Hartree energ DENC = -78091.75476745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81577494
PAW double counting = 82326.86579777 -81930.29076875
entropy T*S EENTRO = 0.13982008
eigenvalues EBANDS = -5187.57349957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39893680 eV
energy without entropy = -846.53875688 energy(sigma->0) = -846.44554349
--------------------------------------------------------------------------------------------------------
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 -90.0854 2 -90.0991 3 -90.1256 4 -89.8929 5 -89.9654
6 -90.0846 7 -90.2784 8 -90.0227 9 -90.0498 10 -89.6896
11 -89.8928 12 -90.2184 13 -90.0826 14 -90.0199 15 -90.2205
16 -90.0553 17 -91.0013 18 -89.8966 19 -90.1960 20 -90.0479
21 -90.2482 22 -90.0113 23 -89.9747 24 -90.4878 25 -89.8977
26 -90.3579 27 -90.0591 28 -91.0793 29 -90.6411 30 -90.4309
31 -90.3518 32 -75.4449 33 -76.0892 34 -75.9700 35 -76.0023
36 -76.4426 37 -75.9313 38 -75.9633 39 -75.5758 40 -75.9604
41 -76.1349 42 -75.9821 43 -75.6824 44 -75.9611 45 -76.2199
46 -75.9321 47 -76.4912 48 -75.4267 49 -75.9213 50 -75.9242
51 -75.7647 52 -76.4304 53 -76.0298 54 -75.9825 55 -76.1037
56 -75.9677 57 -76.1261 58 -75.9781 59 -76.1499 60 -75.9184
61 -75.8801 62 -76.3353 63 -75.4333 64 -76.2742 65 -75.9261
66 -76.7051 67 -76.4746 68 -76.2057 69 -75.9202 70 -76.3967
71 -75.9769 72 -76.1971 73 -75.9714 74 -76.3396 75 -76.0075
76 -76.5710 77 -76.0585 78 -76.1850 79 -75.4307 80 -75.8879
81 -75.9039 82 -76.3937 83 -76.4802 84 -75.9978 85 -75.9539
86 -76.7394 87 -75.9859 88 -76.3282 89 -75.9831 90 -76.2412
91 -75.9344 92 -75.9883 93 -75.9552 94 -76.1046 95 -76.2280
96 -76.2563 97 -76.1513 98 -76.1778 99 -75.6473 100 -75.7235
101 -76.1383 102 -38.9263 103 -40.6750 104 -38.9394 105 -40.6555
106 -38.9082 107 -40.7005 108 -38.9265 109 -40.7081 110 -40.2502
111 -40.1825 112 -40.4779 113 -40.0314 114 -39.7755 115 -40.0593
116 -40.5177 117 -40.4515
E-fermi : -2.2756 XC(G=0): -6.1310 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2103 2.00000
2 -21.6709 2.00000
3 -21.6351 2.00000
4 -21.5178 2.00000
5 -21.4916 2.00000
6 -21.3850 2.00000
7 -21.3631 2.00000
8 -21.3198 2.00000
9 -21.2894 2.00000
10 -21.2660 2.00000
11 -21.2559 2.00000
12 -21.2325 2.00000
13 -21.1923 2.00000
14 -21.0832 2.00000
15 -21.0821 2.00000
16 -20.9602 2.00000
17 -20.9153 2.00000
18 -20.8982 2.00000
19 -20.8681 2.00000
20 -20.8067 2.00000
21 -20.7524 2.00000
22 -20.7427 2.00000
23 -20.7226 2.00000
24 -20.6912 2.00000
25 -20.6173 2.00000
26 -20.5378 2.00000
27 -20.4486 2.00000
28 -20.4113 2.00000
29 -20.3479 2.00000
30 -20.3178 2.00000
31 -20.2809 2.00000
32 -20.2675 2.00000
33 -20.2559 2.00000
34 -20.1982 2.00000
35 -20.1779 2.00000
36 -20.1034 2.00000
37 -20.0892 2.00000
38 -20.0839 2.00000
39 -20.0418 2.00000
40 -20.0303 2.00000
41 -20.0246 2.00000
42 -19.9656 2.00000
43 -19.9263 2.00000
44 -19.8863 2.00000
45 -19.8690 2.00000
46 -19.8201 2.00000
47 -19.7969 2.00000
48 -19.7889 2.00000
49 -19.7616 2.00000
50 -19.7381 2.00000
51 -19.7206 2.00000
52 -19.7093 2.00000
53 -19.6897 2.00000
54 -19.6629 2.00000
55 -19.6609 2.00000
56 -19.6552 2.00000
57 -19.6460 2.00000
58 -19.6408 2.00000
59 -19.6163 2.00000
60 -19.6119 2.00000
61 -19.6058 2.00000
62 -19.5937 2.00000
63 -19.5904 2.00000
64 -19.5787 2.00000
65 -19.5623 2.00000
66 -19.5404 2.00000
67 -19.5260 2.00000
68 -19.5171 2.00000
69 -19.4884 2.00000
70 -19.3334 2.00000
71 -11.5216 2.00000
72 -11.0902 2.00000
73 -11.0151 2.00000
74 -10.7724 2.00000
75 -10.7452 2.00000
76 -10.7165 2.00000
77 -10.6877 2.00000
78 -10.6522 2.00000
79 -10.6040 2.00000
80 -10.5121 2.00000
81 -10.3261 2.00000
82 -9.9402 2.00000
83 -9.9245 2.00000
84 -9.9172 2.00000
85 -9.7927 2.00000
86 -9.7649 2.00000
87 -9.7344 2.00000
88 -9.7281 2.00000
89 -9.6705 2.00000
90 -9.5865 2.00000
91 -9.5352 2.00000
92 -9.3168 2.00000
93 -9.0537 2.00000
94 -8.8780 2.00000
95 -8.8633 2.00000
96 -8.7716 2.00000
97 -8.7261 2.00000
98 -8.7073 2.00000
99 -8.6603 2.00000
100 -8.6237 2.00000
101 -8.5507 2.00000
102 -8.4908 2.00000
103 -8.4252 2.00000
104 -8.3578 2.00000
105 -8.2976 2.00000
106 -8.2603 2.00000
107 -8.2154 2.00000
108 -8.1052 2.00000
109 -8.0183 2.00000
110 -7.9955 2.00000
111 -7.9886 2.00000
112 -7.9600 2.00000
113 -7.8928 2.00000
114 -7.8810 2.00000
115 -7.8521 2.00000
116 -7.8177 2.00000
117 -7.7955 2.00000
118 -7.7776 2.00000
119 -7.7476 2.00000
120 -7.7117 2.00000
121 -7.6806 2.00000
122 -7.6380 2.00000
123 -7.6313 2.00000
124 -7.5941 2.00000
125 -7.5854 2.00000
126 -7.5218 2.00000
127 -7.4997 2.00000
128 -7.4723 2.00000
129 -7.4524 2.00000
130 -7.4431 2.00000
131 -7.4196 2.00000
132 -7.3830 2.00000
133 -7.3394 2.00000
134 -7.3142 2.00000
135 -7.3066 2.00000
136 -7.2162 2.00000
137 -7.1668 2.00000
138 -7.1512 2.00000
139 -6.9776 2.00000
140 -6.9023 2.00000
141 -6.7272 2.00000
142 -6.3579 2.00000
143 -6.0501 2.00000
144 -5.8199 2.00000
145 -5.7118 2.00000
146 -5.6701 2.00000
147 -5.6342 2.00000
148 -5.5744 2.00000
149 -5.5010 2.00000
150 -5.4765 2.00000
151 -5.4178 2.00000
152 -5.3971 2.00000
153 -5.3672 2.00000
154 -5.3307 2.00000
155 -5.3103 2.00000
156 -5.2803 2.00000
157 -5.2629 2.00000
158 -5.2515 2.00000
159 -5.2242 2.00000
160 -5.2062 2.00000
161 -5.1953 2.00000
162 -5.1431 2.00000
163 -5.1233 2.00000
164 -5.1129 2.00000
165 -5.1030 2.00000
166 -5.0772 2.00000
167 -5.0703 2.00000
168 -4.9763 2.00000
169 -4.9537 2.00000
170 -4.9378 2.00000
171 -4.9068 2.00000
172 -4.8944 2.00000
173 -4.8652 2.00000
174 -4.8281 2.00000
175 -4.8097 2.00000
176 -4.8009 2.00000
177 -4.7741 2.00000
178 -4.7386 2.00000
179 -4.6960 2.00000
180 -4.6833 2.00000
181 -4.6592 2.00000
182 -4.6353 2.00000
183 -4.6280 2.00000
184 -4.6200 2.00000
185 -4.5638 2.00000
186 -4.5515 2.00000
187 -4.5418 2.00000
188 -4.5227 2.00000
189 -4.5186 2.00000
190 -4.4987 2.00000
191 -4.4938 2.00000
192 -4.4207 2.00000
193 -4.4126 2.00000
194 -4.3955 2.00000
195 -4.3818 2.00000
196 -4.3786 2.00000
197 -4.3289 2.00000
198 -4.3243 2.00000
199 -4.3032 2.00000
200 -4.2642 2.00000
201 -4.2289 2.00000
202 -4.1960 2.00000
203 -4.1656 2.00000
204 -4.1462 2.00000
205 -4.1278 2.00000
206 -4.1147 2.00000
207 -4.0900 2.00000
208 -4.0638 2.00000
209 -4.0541 2.00000
210 -4.0407 2.00000
211 -4.0262 2.00000
212 -3.9970 2.00000
213 -3.9683 2.00000
214 -3.9262 2.00000
215 -3.8664 2.00000
216 -3.8515 2.00000
217 -3.8415 2.00000
218 -3.7868 2.00000
219 -3.7780 2.00000
220 -3.7569 2.00000
221 -3.7475 2.00000
222 -3.7335 2.00000
223 -3.7250 2.00000
224 -3.6798 2.00000
225 -3.6432 2.00000
226 -3.6177 2.00000
227 -3.6010 2.00000
228 -3.5842 2.00000
229 -3.5808 2.00000
230 -3.5594 2.00000
231 -3.5404 2.00000
232 -3.5392 2.00000
233 -3.5246 2.00000
234 -3.5099 2.00000
235 -3.4638 2.00000
236 -3.4283 2.00000
237 -3.4021 2.00000
238 -3.3922 2.00000
239 -3.3776 2.00000
240 -3.3483 2.00000
241 -3.3390 2.00000
242 -3.3109 2.00000
243 -3.2800 2.00000
244 -3.2630 2.00000
245 -3.2372 2.00000
246 -3.2185 2.00000
247 -3.1705 2.00000
248 -3.1597 2.00000
249 -3.1435 2.00000
250 -3.1296 2.00000
251 -3.1160 2.00000
252 -3.1019 2.00000
253 -3.0603 2.00000
254 -3.0540 2.00000
255 -3.0365 2.00000
256 -2.9981 2.00000
257 -2.9717 2.00001
258 -2.9421 2.00003
259 -2.9378 2.00003
260 -2.9335 2.00003
261 -2.9221 2.00005
262 -2.8909 2.00012
263 -2.8614 2.00028
264 -2.8525 2.00035
265 -2.8361 2.00054
266 -2.8085 2.00108
267 -2.7513 2.00391
268 -2.7260 2.00652
269 -2.6972 2.01109
270 -2.6551 2.02193
271 -2.6436 2.02589
272 -2.5857 2.05069
273 -2.5242 2.07081
274 -2.5147 2.07064
275 -2.4814 2.05576
276 -2.4757 2.05038
277 -2.4302 1.96557
278 -2.4097 1.89839
279 -2.3761 1.74287
280 -2.3675 1.69434
281 2.6757 -0.00000
282 3.1294 0.00000
283 3.6517 0.00000
284 4.0261 0.00000
285 4.3858 0.00000
286 4.4062 0.00000
287 4.5082 0.00000
288 4.5926 0.00000
289 4.6455 0.00000
290 4.8354 0.00000
291 4.9636 0.00000
292 5.0102 0.00000
293 5.1175 0.00000
294 5.2734 0.00000
295 5.3062 0.00000
296 5.3667 0.00000
297 5.4012 0.00000
298 5.4495 0.00000
299 5.5266 0.00000
300 5.5524 0.00000
301 5.5805 0.00000
302 5.6981 0.00000
303 5.7745 0.00000
304 5.8245 0.00000
305 5.8622 0.00000
306 5.9298 0.00000
307 6.0160 0.00000
308 6.1076 0.00000
309 6.1452 0.00000
310 6.2156 0.00000
311 6.2364 0.00000
312 6.2934 0.00000
313 6.3369 0.00000
314 6.3658 0.00000
315 6.4180 0.00000
316 6.4425 0.00000
317 6.4728 0.00000
318 6.5007 0.00000
319 6.5581 0.00000
320 6.5671 0.00000
321 6.6189 0.00000
322 6.6213 0.00000
323 6.6429 0.00000
324 6.6971 0.00000
325 6.7210 0.00000
326 6.7663 0.00000
327 6.8051 0.00000
328 6.8191 0.00000
329 6.8754 0.00000
330 6.8786 0.00000
331 6.9210 0.00000
332 6.9453 0.00000
333 6.9652 0.00000
334 7.0044 0.00000
335 7.0349 0.00000
336 7.0710 0.00000
337 7.1155 0.00000
338 7.1312 0.00000
339 7.1765 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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------------------------ 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 57504.50856 57552.52087-68979.53660 -2.38710 301.40937 -176.31216
Hartree 67629.78770 67317.70625-56855.81126 24.19953 292.52581 -64.39185
E(xc) -2611.10273 -2609.15198 -2610.78416 0.83590 -0.12266 -0.40839
Local ************************117947.80052 1.98373 -596.71173 198.26215
n-local -803.80425 -796.23992 -778.82332 -9.38386 -0.86306 -3.39829
augment 337.33764 331.15614 328.71374 -0.34120 0.35221 2.98048
Kinetic 10562.56966 10463.56434 10423.46233 -7.54688 4.04598 44.63895
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.9680007 -26.9713207 -41.3815640 7.3601122 0.6358988 1.3709047
in kB -11.5008190 -19.4258682 -29.8047254 5.3010592 0.4580008 0.9873826
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.601E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.529E-03 -.425E-03 0.113E-02
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0.668E+01 0.611E+02 -.125E+03 -.109E+02 -.769E+02 0.110E+03 0.542E+01 0.155E+02 0.123E+02 0.356E-04 -.829E-04 0.255E-03
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.805E-03 -.268E-03 0.121E-02
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0.159E+02 0.217E+03 -.896E+03 -.224E+02 -.240E+03 0.911E+03 0.662E+01 0.238E+02 -.146E+02 -.109E-03 0.236E-03 -.732E-03
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0.802E+02 0.123E+03 -.993E+03 -.925E+02 -.126E+03 0.102E+04 0.122E+02 0.296E+01 -.290E+02 -.490E-04 0.332E-03 -.872E-03
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0.451E+02 -.574E+02 -.112E+03 -.563E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.171E-03 -.196E-03 0.285E-03
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.489E-03 0.426E-03 0.910E-03
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0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.163E+00 0.151E+02 0.361E+01 0.236E-03 0.619E-03 0.803E-03
0.465E+02 0.634E+02 -.179E+03 -.604E+02 -.766E+02 0.164E+03 0.131E+02 0.134E+02 0.176E+02 -.194E-03 0.209E-03 0.113E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.415E+01 -.492E-03 0.266E-03 0.938E-03
0.267E+02 0.165E+02 -.388E+03 -.367E+02 -.979E+01 0.400E+03 0.997E+01 -.669E+01 -.120E+02 -.242E-03 0.324E-03 -.240E-03
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0.693E+02 -.107E+03 -.644E+03 -.878E+02 0.107E+03 0.624E+03 0.183E+02 0.667E-01 0.202E+02 -.109E-03 -.166E-03 -.858E-03
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.216E-03 0.226E-03 0.472E-03
0.397E+02 -.131E+03 -.843E+03 -.115E+02 0.114E+03 0.841E+03 -.277E+02 0.170E+02 0.168E+01 -.279E-03 -.477E-03 -.890E-03
0.687E+02 0.931E+02 -.915E+03 -.766E+02 -.961E+02 0.928E+03 0.795E+01 0.333E+01 -.127E+02 -.441E-03 -.471E-03 -.687E-03
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0.811E+02 -.146E+03 -.683E+03 -.935E+02 0.168E+03 0.656E+03 0.125E+02 -.223E+02 0.277E+02 0.240E-03 -.416E-03 -.477E-03
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0.147E+03 -.133E+03 -.854E+03 -.176E+03 0.151E+03 0.836E+03 0.292E+02 -.184E+02 0.167E+02 -.385E-03 -.449E-03 -.309E-03
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-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.155E-04 0.160E-03 0.253E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.441E-04 -.364E-04 0.122E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.137E-04 -.120E-03 0.343E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.980E-04 -.406E-04 0.190E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.662E-05 0.129E-03 0.708E-04
-.291E+02 0.400E+02 -.275E+02 0.345E+02 -.433E+02 0.228E+02 -.538E+01 0.332E+01 0.465E+01 -.582E-04 0.126E-04 -.721E-04
0.454E+02 0.540E+02 -.949E+02 -.511E+02 -.585E+02 0.915E+02 0.574E+01 0.460E+01 0.336E+01 0.143E-04 0.640E-04 -.957E-04
0.482E+02 -.766E+02 -.145E+03 -.533E+02 0.834E+02 0.145E+03 0.506E+01 -.667E+01 0.553E+00 -.192E-04 0.763E-04 -.106E-03
-.250E+02 0.747E+02 -.160E+03 0.273E+02 -.824E+02 0.160E+03 -.226E+01 0.777E+01 -.314E+00 0.300E-04 0.110E-04 -.731E-04
0.256E+02 -.434E+01 -.196E+03 -.299E+02 0.188E+01 0.202E+03 0.420E+01 0.253E+01 -.645E+01 0.104E-03 -.199E-04 -.208E-03
-.790E+02 -.508E+02 -.157E+03 0.856E+02 0.560E+02 0.158E+03 -.648E+01 -.520E+01 -.882E+00 0.293E-03 0.119E-03 -.115E-04
-.669E+01 -.840E+01 -.198E+03 0.928E+01 0.770E+01 0.207E+03 -.225E+01 0.516E+00 -.836E+01 -.674E-04 -.567E-04 -.696E-05
0.438E+02 -.737E+02 -.205E+03 -.466E+02 0.789E+02 0.212E+03 0.256E+01 -.481E+01 -.705E+01 -.563E-04 -.441E-04 -.141E-03
-----------------------------------------------------------------------------------------------
-.931E+02 -.822E+02 0.451E+02 0.426E-13 0.298E-12 0.321E-11 0.931E+02 0.822E+02 -.450E+02 -.255E-04 -.121E-02 0.225E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.038260 0.042108 0.017365
3.58959 1.21708 7.20073 -0.070658 -0.051549 0.018355
2.96785 0.87193 14.27911 -0.171050 0.033810 -0.087791
0.92656 3.88259 3.51145 -0.031438 0.001371 0.088012
0.85831 3.73111 10.84176 0.020709 0.340315 -0.445502
3.37277 3.62283 5.36114 0.017729 0.009407 0.062878
3.33962 3.42177 12.59320 -0.167524 0.160745 0.230864
1.20356 6.15965 8.95365 -0.043566 -0.121869 0.094184
3.64701 6.09212 7.18926 0.017668 0.011449 0.108957
3.10818 5.82986 14.43247 -0.416776 -0.071418 -1.046472
1.05408 8.74028 3.43899 0.009404 0.004917 0.098311
0.80825 8.54511 10.86511 0.275760 -0.104888 -0.070793
3.45220 8.50379 5.35799 -0.002209 -0.043510 0.081894
3.31947 8.19780 12.61957 -0.035659 -0.287485 0.208742
6.03615 1.69686 9.06506 0.072168 -0.088754 -0.242172
8.42030 0.97298 7.22532 0.079665 -0.001339 -0.015984
7.90938 1.19251 14.45503 0.122367 0.063084 -0.048821
5.76205 3.60490 3.48479 0.012502 0.025660 0.084390
5.79472 4.14746 10.80471 -0.129930 0.884391 -0.270995
8.20043 3.39586 5.38124 0.036125 0.002759 0.095340
8.11705 3.44667 12.56168 -0.061070 0.000183 -0.000215
6.10805 6.62384 9.02796 -0.041155 -0.076194 0.086584
8.48264 5.90085 7.15209 0.005042 0.029713 0.079201
7.91595 6.40052 15.29615 0.069573 -0.089011 -0.001806
5.83325 8.48218 3.46283 0.000979 0.019827 0.091462
5.69748 9.02149 10.85720 0.445723 -0.668119 0.572130
8.29882 8.29484 5.30974 0.012498 -0.015018 0.122858
8.14347 8.33681 12.77585 -0.016523 0.037371 -0.024370
9.39796 3.78607 15.24191 -0.064068 -0.023868 0.056139
5.29100 2.14917 15.29078 -0.093809 0.201589 0.101206
5.90148 4.84233 16.87425 0.538355 -0.425194 -0.168582
0.64439 0.17696 2.42622 -0.009090 -0.008776 -0.034961
0.74100 0.30869 10.27768 -0.118458 0.000938 -0.062298
2.88448 2.37469 6.29324 -0.003378 0.038516 -0.016330
2.97486 1.84782 12.95553 0.016980 -0.080313 0.063190
1.45151 2.64674 2.52576 0.008028 0.005145 -0.045235
1.46876 2.72366 9.72716 -0.030162 -0.080754 -0.023767
4.02164 4.79926 6.28100 0.011771 -0.107177 -0.056414
3.46477 4.31015 13.96975 -0.069911 0.050785 -0.126036
4.47974 3.03892 4.31776 0.054507 -0.022701 -0.048470
4.31661 3.68215 11.26569 -0.437038 -0.634434 1.337074
2.11706 4.27240 4.55941 -0.068990 0.018097 -0.052131
1.88321 3.96251 12.05400 -0.066374 -0.037921 -0.079516
2.55190 0.71329 8.35220 0.041173 -0.000051 -0.024444
1.47341 0.72016 14.92369 0.010844 0.002434 -0.018198
0.08341 1.43866 7.87971 -0.020533 0.024866 -0.031308
8.72938 2.25570 15.41661 -0.001802 0.019423 -0.007282
0.44175 5.09899 2.57529 0.006814 -0.001582 -0.021440
0.63773 5.16482 10.10864 -0.231461 0.094826 -0.312155
2.95125 7.26048 6.28911 -0.021480 0.082360 -0.065198
3.66494 6.71194 13.15710 -0.180624 0.049531 0.093651
1.56248 7.45987 2.50371 0.004065 -0.015118 -0.037802
1.35048 7.61258 9.66019 -0.039269 0.084331 0.038993
4.05657 9.69745 6.29069 0.018753 -0.059957 -0.038303
3.63337 9.19791 13.86471 0.027230 0.070217 -0.021452
4.59099 7.91576 4.35308 0.060060 0.007152 -0.041287
4.23281 8.50859 11.33557 0.463412 0.256940 -0.537520
2.22236 9.13945 4.50719 -0.066182 0.020316 -0.054071
1.77164 8.44277 12.17495 -0.029118 0.039071 0.019796
2.64685 5.65476 8.40204 0.028970 0.019952 -0.053896
0.22681 6.28753 7.66557 0.004018 0.040867 -0.048994
9.03164 5.28603 15.88410 0.024535 -0.133248 0.033194
5.38392 9.65427 2.45359 0.029023 -0.018968 -0.030942
5.55520 0.81078 10.34841 0.077734 -0.059188 0.263293
7.91224 1.92803 6.01403 -0.025021 0.060356 -0.023547
7.62128 1.95297 13.02467 -0.048252 -0.023545 0.057415
6.28554 2.33641 2.54176 -0.006042 -0.008003 -0.036876
6.36658 3.19261 9.61539 0.054940 -0.044628 0.204369
8.51294 4.36385 6.64820 -0.009232 -0.108324 -0.087211
8.93014 4.18718 13.73267 0.014191 0.026611 -0.014007
9.44878 3.23774 4.36018 0.095340 -0.018296 -0.078271
9.16950 3.21020 11.41731 1.230373 -0.293606 -1.837953
6.92645 3.97821 4.56292 -0.073427 0.020775 -0.051968
6.83085 4.25925 12.05767 -0.047556 0.000028 -0.016761
7.34095 0.97883 8.43504 -0.110667 0.033555 0.077915
6.49412 0.98673 15.27531 0.123351 -0.032986 0.090900
4.89956 1.84076 7.92183 0.045045 0.016303 0.062341
3.84872 1.44790 15.53328 -0.155462 -0.062573 0.082457
5.34721 4.79373 2.48188 0.014440 0.009397 -0.049766
5.67529 5.67096 10.26805 -0.186006 0.019619 -0.301817
7.99725 6.80777 5.89551 -0.021011 0.073482 -0.065552
8.05119 6.99559 13.75029 -0.077811 0.105357 -0.140121
6.32564 7.19929 2.52386 0.010022 -0.000751 -0.034390
6.26555 8.12359 9.63228 -0.020609 0.121998 -0.044885
8.61515 9.23336 6.60173 0.004346 -0.071418 -0.058159
8.62498 9.53655 13.90771 -0.154014 0.038800 0.098347
9.54610 8.16156 4.28925 0.096242 -0.006306 -0.074311
9.07397 8.10290 11.39116 -0.844829 0.207988 1.889901
7.02883 8.89158 4.49465 -0.087702 0.051990 -0.077241
6.70874 8.85016 12.16957 -0.045043 -0.013276 0.002686
7.51065 6.08997 8.43386 -0.014792 -0.012368 -0.015325
6.48598 5.64640 15.53272 -0.204668 -0.165189 0.347290
5.01577 6.66898 7.83504 -0.026234 0.017398 -0.071869
3.90456 6.01850 15.82156 0.487972 -0.419695 -0.344370
5.40014 3.35542 16.35691 0.078453 0.271907 0.176760
5.29265 2.67738 13.73116 -0.068175 0.149840 -0.136919
8.09499 7.61104 16.37942 0.185088 0.150816 0.212817
1.17950 3.56189 15.75262 -0.050005 0.069256 -0.010381
1.55396 6.32779 14.60227 0.133250 -0.085773 0.067381
7.14968 4.39939 17.89648 0.060629 -0.034801 -0.166366
4.93453 5.66539 17.93990 -0.379713 0.100686 -0.548368
0.95210 1.12076 2.52247 -0.001276 -0.006440 0.006153
1.89314 2.93082 1.70904 0.006314 -0.011792 0.021624
0.88183 5.99330 2.57623 -0.001664 -0.010941 0.011892
1.99364 7.70856 1.66965 0.000731 -0.009040 0.037053
5.71907 0.84666 2.54068 0.000836 -0.015991 -0.011657
6.66177 2.60193 1.68657 0.001301 -0.005958 0.026232
5.72170 5.71592 2.54705 0.005211 -0.009329 0.009019
6.71525 7.45201 1.67072 0.007490 -0.012082 0.033259
5.97840 2.24831 13.17385 0.033354 -0.027372 -0.005561
0.79221 0.16356 14.49319 0.052687 0.037446 0.012918
7.49952 8.36968 16.28869 -0.073770 0.144265 0.024951
1.43208 2.61442 15.77690 -0.013848 0.020318 -0.011538
1.07005 6.00685 15.38857 -0.036006 0.070894 -0.056707
7.88617 5.02386 17.98490 0.106040 0.044527 -0.023758
5.20589 5.59222 18.85798 0.343719 -0.181913 0.468147
3.60284 6.54551 16.55804 -0.255149 0.362724 0.538720
-----------------------------------------------------------------------------------
total drift: 0.019091 -0.015047 0.052553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3989368009 eV
energy without entropy= -846.5387568806 energy(sigma->0) = -846.44554349
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.985 0.502 2.117
4 0.627 0.982 0.504 2.113
5 0.622 0.992 0.526 2.140
6 0.619 0.975 0.509 2.103
7 0.605 0.922 0.467 1.994
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.987 0.501 2.118
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.470 2.035
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.561 2.233
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.941 0.466 2.026
25 0.629 0.982 0.501 2.112
26 0.615 0.964 0.501 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.428 1.912
29 0.622 0.951 0.469 2.041
30 0.624 0.973 0.495 2.093
31 0.611 0.919 0.447 1.977
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.971 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.992 0.006 4.233
40 1.235 2.990 0.006 4.230
41 1.235 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 2.997 0.006 4.241
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.988 0.006 4.229
51 1.239 2.983 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.951 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
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 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.977 0.007 4.227
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.979 0.004 4.212
91 1.231 3.009 0.005 4.245
92 1.240 2.965 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.239 3.000 0.010 4.249
95 1.227 2.994 0.004 4.225
96 1.246 2.981 0.011 4.238
97 1.243 2.960 0.011 4.215
98 1.246 2.955 0.011 4.212
99 1.245 2.958 0.011 4.213
100 1.245 2.947 0.011 4.203
101 1.245 2.958 0.011 4.215
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 0.154
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.157 0.006 0.000 0.164
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.27 16.08 363.47
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1097.689
User time (sec): 881.167
System time (sec): 216.522
Elapsed time (sec): 1098.144
Maximum memory used (kb): 949044.
Average memory used (kb): N/A
Minor page faults: 342736
Major page faults: 0
Voluntary context switches: 25623