./iterations/neb0_image08_iter64_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 18:54:08
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 0.303 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 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 1.59 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 0.341 0.349 0.537- 39 1.63 43 1.64 35 1.65 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 0.315 0.597 0.614- 39 1.62 94 1.63 99 1.63 51 1.64
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 0.340 0.842 0.539- 57 1.61 51 1.61 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 0.810 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
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 74 1.63 68 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 1.58 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 0.813 0.659 0.654- 92 1.64 97 1.64 82 1.67 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 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.609 0.495 0.721- 95 1.64 92 1.66 100 1.66 101 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 0.304 0.188 0.553- 3 1.64 7 1.65
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 0.352 0.442 0.595- 10 1.62 7 1.63
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 0.192 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.658- 17 1.65 29 1.67
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 0.371 0.688 0.560- 14 1.61 10 1.64
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 0.945 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 0.181 0.869 0.520- 12 1.63 14 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 0.543 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 0.781 0.201 0.556- 21 1.64 17 1.64
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 1.58 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 0.105 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.663- 30 1.63 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 0.823 0.719 0.587- 28 1.66 24 1.67
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 0.881 0.979 0.595- 17 1.66 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 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.581 0.665- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.673- 117 0.96 10 1.63
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.541 0.278 0.586- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.63
100 0.738 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.577 0.765- 116 0.97 31 1.67
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 0.612 0.232 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.771 0.861 0.697- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.109 0.618 0.657- 99 0.98
115 0.812 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.97
117 0.370 0.665 0.706- 94 0.96
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
0.303041430 0.089643320 0.609348890
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341141750 0.349472870 0.536987970
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314854000 0.597109380 0.613580950
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339750230 0.842359440 0.538529180
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810308160 0.123986360 0.617603150
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832732360 0.354003540 0.536226240
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813377420 0.659156090 0.653910340
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834755610 0.856151270 0.545529760
0.963458900 0.389265710 0.650831780
0.540569750 0.223012470 0.652982430
0.609059720 0.495284180 0.720796060
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304003600 0.188195680 0.552567380
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352414610 0.441799370 0.594782700
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192499080 0.406184750 0.514217370
0.261885800 0.073200270 0.356510000
0.150142640 0.073862370 0.637062780
0.008559350 0.147641230 0.336342060
0.896580070 0.232106040 0.658254380
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.370836990 0.688150170 0.559646550
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373128260 0.945143450 0.591652060
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180651210 0.868700290 0.519916670
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927250360 0.543200350 0.678290560
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780572040 0.201351820 0.556449250
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916357760 0.430121520 0.586177020
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700843930 0.437485230 0.514643680
0.753356380 0.100451130 0.360046030
0.665566360 0.104971000 0.653103170
0.502812360 0.188906410 0.338139770
0.392015210 0.150762760 0.663103240
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823257110 0.719293350 0.587476110
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880554290 0.978961650 0.594649890
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687840310 0.908204380 0.519506850
0.770772090 0.624976230 0.359995680
0.667021490 0.581305060 0.664851450
0.514737690 0.684396840 0.334435130
0.401643730 0.615697320 0.672576090
0.555407460 0.344894570 0.699265320
0.541336440 0.277545960 0.586205510
0.835198550 0.784869060 0.699792430
0.120548090 0.367966590 0.672242850
0.156901570 0.649034600 0.622638960
0.738319870 0.452178630 0.763562660
0.503974830 0.577096890 0.765345320
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
0.611758720 0.231547600 0.562978260
0.080582470 0.016587890 0.618656570
0.771204300 0.861082750 0.696543550
0.146842180 0.270905810 0.673507050
0.108693460 0.617655020 0.656760350
0.811916240 0.518673770 0.767200720
0.538033510 0.571760680 0.804332030
0.369771310 0.665180510 0.705562380
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
0.30304143 0.08964332 0.60934889
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34114175 0.34947287 0.53698797
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31485400 0.59710938 0.61358095
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33975023 0.84235944 0.53852918
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81030816 0.12398636 0.61760315
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83273236 0.35400354 0.53622624
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81337742 0.65915609 0.65391034
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83475561 0.85615127 0.54552976
0.96345890 0.38926571 0.65083178
0.54056975 0.22301247 0.65298243
0.60905972 0.49528418 0.72079606
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30400360 0.18819568 0.55256738
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35241461 0.44179937 0.59478270
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19249908 0.40618475 0.51421737
0.26188580 0.07320027 0.35651000
0.15014264 0.07386237 0.63706278
0.00855935 0.14764123 0.33634206
0.89658007 0.23210604 0.65825438
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37083699 0.68815017 0.55964655
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37312826 0.94514345 0.59165206
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18065121 0.86870029 0.51991667
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92725036 0.54320035 0.67829056
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78057204 0.20135182 0.55644925
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91635776 0.43012152 0.58617702
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70084393 0.43748523 0.51464368
0.75335638 0.10045113 0.36004603
0.66556636 0.10497100 0.65310317
0.50281236 0.18890641 0.33813977
0.39201521 0.15076276 0.66310324
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82325711 0.71929335 0.58747611
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88055429 0.97896165 0.59464989
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68784031 0.90820438 0.51950685
0.77077209 0.62497623 0.35999568
0.66702149 0.58130506 0.66485145
0.51473769 0.68439684 0.33443513
0.40164373 0.61569732 0.67257609
0.55540746 0.34489457 0.69926532
0.54133644 0.27754596 0.58620551
0.83519855 0.78486906 0.69979243
0.12054809 0.36796659 0.67224285
0.15690157 0.64903460 0.62263896
0.73831987 0.45217863 0.76356266
0.50397483 0.57709689 0.76534532
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
0.61175872 0.23154760 0.56297826
0.08058247 0.01658789 0.61865657
0.77120430 0.86108275 0.69654355
0.14684218 0.27090581 0.67350705
0.10869346 0.61765502 0.65676035
0.81191624 0.51867377 0.76720072
0.53803351 0.57176068 0.80433203
0.36977131 0.66518051 0.70556238
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95293267 0.87351320 14.27563080
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32419438 3.40537548 12.58038233
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06803813 5.81842487 14.37477815
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31063496 8.20821994 12.61648930
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89590201 1.20816277 14.46900897
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11441059 3.44952377 12.56253676
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92580986 6.42302787 15.31960219
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13412579 8.34261194 12.78049665
9.38825183 3.79312964 15.24747868
5.26748463 2.17310487 15.29786342
5.93487281 4.82620754 16.88657944
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96230836 1.83383893 12.94537176
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43404073 4.30503444 13.93437877
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87577264 3.95799418 12.04691999
2.55189904 0.71328685 8.35220220
1.46303793 0.71973857 14.92490295
0.08340505 1.43866339 7.87971415
8.73656311 2.26171553 15.42137297
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.61355430 6.70555546 13.11122029
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63588117 9.20978022 13.86103513
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76032320 8.46489361 12.18044137
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03542423 5.29311803 15.89077419
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60614374 1.96203657 13.03631497
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92928325 4.19124173 13.73276765
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82924752 4.26299608 12.05690745
7.34094564 0.97882796 8.43504318
6.48549159 1.02287101 15.30069207
4.89956454 1.84076451 7.92183033
3.81992165 1.46908058 15.53497051
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02208072 7.00902458 13.76320231
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.58040278 9.53931559 13.93126733
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70253609 8.84983410 12.17084024
7.51064989 6.08996838 8.43386359
6.49967085 5.66442252 15.57592702
5.01576877 6.66898182 7.83503921
3.91374503 5.99955171 15.75689741
5.41206802 3.36076306 16.38216415
5.27495550 2.70449665 13.73343510
8.13844193 7.64801528 16.39451312
1.17465916 3.58558420 15.74909037
1.52889911 6.32440083 14.58698631
7.19442508 4.40617327 17.88850166
4.91089202 5.62341677 17.93026525
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
5.96117273 2.25627391 13.18927452
0.78522137 0.16163771 14.49368815
7.51486148 8.39066586 16.31839940
1.43087719 2.63979290 15.77870765
1.05914386 6.01862816 15.38637132
7.91157166 5.05412319 17.97373296
5.24277069 5.57141903 18.84363341
3.60316997 6.48173175 16.52968966
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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) : 0.4236914E+04 (-0.2386349E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -76196.83361663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97957782
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00821351
eigenvalues EBANDS = -1930.46659060
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.91434743 eV
energy without entropy = 4236.92256094 energy(sigma->0) = 4236.91708526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4665243E+04 (-0.4566081E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -76196.83361663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97957782
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01133352
eigenvalues EBANDS = -6595.72925209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.32876704 eV
energy without entropy = -428.34010055 energy(sigma->0) = -428.33254488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146004E+03 (-0.5124213E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -76196.83361663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97957782
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17461666
eigenvalues EBANDS = -7110.49296930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.92920111 eV
energy without entropy = -943.10381776 energy(sigma->0) = -942.98740666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225210E+02 (-0.1220667E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -76196.83361663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97957782
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17993904
eigenvalues EBANDS = -7122.75038869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18129811 eV
energy without entropy = -955.36123715 energy(sigma->0) = -955.24127779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4027696E+00 (-0.4022279E+00)
number of electron 560.0000465 magnetization
augmentation part 51.8894053 magnetization
Broyden mixing:
rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01
rms(prec ) = 0.84389E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -76196.83361663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97957782
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17937536
eigenvalues EBANDS = -7123.15259456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58406767 eV
energy without entropy = -955.76344302 energy(sigma->0) = -955.64385945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079717E+03 (-0.4713770E+02)
number of electron 560.0000390 magnetization
augmentation part 42.2510770 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -77524.71593634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83334098
PAW double counting = 45896.34927008 -45499.72271444
entropy T*S EENTRO = 0.06826127
eigenvalues EBANDS = -5747.32500176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61233527 eV
energy without entropy = -847.68059654 energy(sigma->0) = -847.63508902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6353824E+00 (-0.1484919E+01)
number of electron 560.0000390 magnetization
augmentation part 41.5668178 magnetization
Broyden mixing:
rms(total) = 0.14824E+01 rms(broyden)= 0.14822E+01
rms(prec ) = 0.15122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2703 1.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -77742.08873821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98481219
PAW double counting = 65482.47801019 -65085.53299598
entropy T*S EENTRO = 0.10176251
eigenvalues EBANDS = -5540.82024850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97695287 eV
energy without entropy = -847.07871538 energy(sigma->0) = -847.01087371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2999003E+00 (-0.2056165E+00)
number of electron 560.0000394 magnetization
augmentation part 41.7849699 magnetization
Broyden mixing:
rms(total) = 0.60595E+00 rms(broyden)= 0.60585E+00
rms(prec ) = 0.62550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
1.0717 1.0717 2.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -77855.07072235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.06266645
PAW double counting = 75944.64625910 -75547.72616063
entropy T*S EENTRO = 0.02474904
eigenvalues EBANDS = -5431.51428915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67705260 eV
energy without entropy = -846.70180164 energy(sigma->0) = -846.68530228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.9125781E-01 (-0.8093779E-01)
number of electron 560.0000391 magnetization
augmentation part 41.7109663 magnetization
Broyden mixing:
rms(total) = 0.15121E+00 rms(broyden)= 0.15098E+00
rms(prec ) = 0.16572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
2.4828 1.1284 1.1284 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -77972.11672644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.03509653
PAW double counting = 82578.12409256 -82181.74838143
entropy T*S EENTRO = 0.03834969
eigenvalues EBANDS = -5318.81867063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58579479 eV
energy without entropy = -846.62414448 energy(sigma->0) = -846.59857802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.5441738E-01 (-0.1594733E-01)
number of electron 560.0000390 magnetization
augmentation part 41.6745962 magnetization
Broyden mixing:
rms(total) = 0.11955E+00 rms(broyden)= 0.11932E+00
rms(prec ) = 0.13929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
2.4957 1.2807 1.0614 0.8206 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78004.21538028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18366312
PAW double counting = 83229.20970631 -82832.86930304
entropy T*S EENTRO = 0.11813704
eigenvalues EBANDS = -5287.85864550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53137741 eV
energy without entropy = -846.64951445 energy(sigma->0) = -846.57075642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.1402812E-01 (-0.1264018E-01)
number of electron 560.0000394 magnetization
augmentation part 41.6813492 magnetization
Broyden mixing:
rms(total) = 0.12136E+00 rms(broyden)= 0.12061E+00
rms(prec ) = 0.13858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
2.5334 1.3510 1.0578 0.7270 0.7270 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78009.26190228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30428613
PAW double counting = 83026.99957906 -82630.60489002
entropy T*S EENTRO = 0.12923593
eigenvalues EBANDS = -5282.98410302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51734929 eV
energy without entropy = -846.64658522 energy(sigma->0) = -846.56042793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.1217139E-01 (-0.1664624E-01)
number of electron 560.0000390 magnetization
augmentation part 41.6749405 magnetization
Broyden mixing:
rms(total) = 0.73272E-01 rms(broyden)= 0.72644E-01
rms(prec ) = 0.84378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.5609 1.3943 1.0688 0.9691 0.9691 0.5061 0.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78022.60125644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47931956
PAW double counting = 82993.17492636 -82596.75854283
entropy T*S EENTRO = 0.13797270
eigenvalues EBANDS = -5269.83804218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50517789 eV
energy without entropy = -846.64315060 energy(sigma->0) = -846.55116879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.8115752E-02 (-0.3452540E-02)
number of electron 560.0000391 magnetization
augmentation part 41.6762344 magnetization
Broyden mixing:
rms(total) = 0.41103E-01 rms(broyden)= 0.40963E-01
rms(prec ) = 0.54477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
2.5070 2.1781 1.0018 1.0018 0.9371 0.9371 0.4187 0.4187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78032.44755863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59102454
PAW double counting = 82839.32879557 -82442.87007833
entropy T*S EENTRO = 0.13938531
eigenvalues EBANDS = -5260.13907553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49706214 eV
energy without entropy = -846.63644745 energy(sigma->0) = -846.54352391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) :-0.1280047E-02 (-0.5496743E-02)
number of electron 560.0000391 magnetization
augmentation part 41.6752815 magnetization
Broyden mixing:
rms(total) = 0.69682E-01 rms(broyden)= 0.69226E-01
rms(prec ) = 0.88973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1256
2.5713 2.3137 1.0400 1.0400 0.9346 0.8056 0.8056 0.3096 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78049.63616734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71412104
PAW double counting = 82527.95779581 -82131.43689050
entropy T*S EENTRO = 0.14636673
eigenvalues EBANDS = -5243.14401287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49834219 eV
energy without entropy = -846.64470892 energy(sigma->0) = -846.54713110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.7519175E-02 (-0.3492997E-02)
number of electron 560.0000391 magnetization
augmentation part 41.6742591 magnetization
Broyden mixing:
rms(total) = 0.33172E-01 rms(broyden)= 0.32886E-01
rms(prec ) = 0.42138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
2.5707 2.2672 1.0833 1.0833 0.9983 0.9983 0.6721 0.6721 0.3213 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78057.24723040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76524213
PAW double counting = 82462.38355291 -82065.83910447
entropy T*S EENTRO = 0.14549579
eigenvalues EBANDS = -5235.59922391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49082301 eV
energy without entropy = -846.63631881 energy(sigma->0) = -846.53932161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5856513E-04 (-0.5836015E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6755843 magnetization
Broyden mixing:
rms(total) = 0.15083E-01 rms(broyden)= 0.14910E-01
rms(prec ) = 0.22423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
2.5960 2.5960 1.1012 1.1012 1.0675 1.0675 0.6936 0.6936 0.6430 0.3177
0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78063.42329405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77680775
PAW double counting = 82463.24941752 -82066.69679039
entropy T*S EENTRO = 0.14621237
eigenvalues EBANDS = -5229.44367972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49088158 eV
energy without entropy = -846.63709395 energy(sigma->0) = -846.53961903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1359596E-02 (-0.2502004E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6743888 magnetization
Broyden mixing:
rms(total) = 0.19906E-01 rms(broyden)= 0.19842E-01
rms(prec ) = 0.27789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
2.7758 2.5524 1.2725 1.2725 1.0943 1.0943 0.7299 0.7299 0.7115 0.4739
0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78071.71319897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82098675
PAW double counting = 82407.69351444 -82011.12487934
entropy T*S EENTRO = 0.14770058
eigenvalues EBANDS = -5221.21680957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49224117 eV
energy without entropy = -846.63994175 energy(sigma->0) = -846.54147470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1685339E-02 (-0.2565347E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6743767 magnetization
Broyden mixing:
rms(total) = 0.99931E-02 rms(broyden)= 0.98472E-02
rms(prec ) = 0.14226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
3.1087 2.5836 1.6624 1.1422 1.1422 1.0685 0.9252 0.9252 0.6629 0.6629
0.4327 0.3185 0.3185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78080.35022967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85033333
PAW double counting = 82419.38417711 -82022.80758951
entropy T*S EENTRO = 0.14786802
eigenvalues EBANDS = -5212.61893073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49392651 eV
energy without entropy = -846.64179454 energy(sigma->0) = -846.54321585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3575895E-02 (-0.1845792E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6736693 magnetization
Broyden mixing:
rms(total) = 0.11280E-01 rms(broyden)= 0.11202E-01
rms(prec ) = 0.14474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
3.4712 2.5950 1.7581 1.2399 1.2399 1.1099 0.9730 0.9730 0.7188 0.7188
0.4933 0.4933 0.3184 0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78089.26536804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87727151
PAW double counting = 82430.93117087 -82034.34954580
entropy T*S EENTRO = 0.14960192
eigenvalues EBANDS = -5203.74107782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49750241 eV
energy without entropy = -846.64710433 energy(sigma->0) = -846.54736971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2269774E-02 (-0.1253286E-03)
number of electron 560.0000391 magnetization
augmentation part 41.6737269 magnetization
Broyden mixing:
rms(total) = 0.64180E-02 rms(broyden)= 0.63530E-02
rms(prec ) = 0.79336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
4.5682 2.6201 2.0587 1.3039 1.3039 1.0420 0.9430 0.9430 0.8081 0.8081
0.6329 0.4639 0.4639 0.3188 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78093.37395967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88613749
PAW double counting = 82440.45802503 -82043.87588320
entropy T*S EENTRO = 0.15029093
eigenvalues EBANDS = -5199.64482769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49977218 eV
energy without entropy = -846.65006311 energy(sigma->0) = -846.54986916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2246460E-02 (-0.6315459E-04)
number of electron 560.0000391 magnetization
augmentation part 41.6733255 magnetization
Broyden mixing:
rms(total) = 0.67257E-02 rms(broyden)= 0.66986E-02
rms(prec ) = 0.85977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
4.8326 2.6083 2.2498 1.2475 1.2475 1.0229 1.0229 1.0225 0.7574 0.7574
0.7136 0.5324 0.5324 0.4704 0.3186 0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78097.33482485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89685632
PAW double counting = 82452.82641679 -82056.24542879
entropy T*S EENTRO = 0.15031437
eigenvalues EBANDS = -5195.69579742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50201864 eV
energy without entropy = -846.65233301 energy(sigma->0) = -846.55212343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.5877529E-03 (-0.1652657E-04)
number of electron 560.0000391 magnetization
augmentation part 41.6732290 magnetization
Broyden mixing:
rms(total) = 0.32516E-02 rms(broyden)= 0.32268E-02
rms(prec ) = 0.39205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
5.1228 2.6514 2.3835 1.2628 1.2628 0.9111 0.9111 1.0817 1.0054 1.0054
0.7301 0.7301 0.6826 0.3186 0.3186 0.4707 0.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78098.14576486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89704516
PAW double counting = 82463.57144458 -82066.99249394
entropy T*S EENTRO = 0.14994706
eigenvalues EBANDS = -5194.88322933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50260639 eV
energy without entropy = -846.65255346 energy(sigma->0) = -846.55258875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.8636988E-03 (-0.1273148E-04)
number of electron 560.0000391 magnetization
augmentation part 41.6732497 magnetization
Broyden mixing:
rms(total) = 0.16700E-02 rms(broyden)= 0.16532E-02
rms(prec ) = 0.21510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
5.8282 2.7489 2.4869 1.3259 1.0827 1.0827 1.1809 1.1809 1.0736 0.9094
0.7670 0.7670 0.6150 0.6150 0.3186 0.3186 0.4692 0.4692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78099.24698030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89598540
PAW double counting = 82471.96648783 -82075.38987021
entropy T*S EENTRO = 0.15008797
eigenvalues EBANDS = -5193.77962571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50347009 eV
energy without entropy = -846.65355806 energy(sigma->0) = -846.55349942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.4832911E-03 (-0.2542590E-05)
number of electron 560.0000391 magnetization
augmentation part 41.6731455 magnetization
Broyden mixing:
rms(total) = 0.12244E-02 rms(broyden)= 0.12215E-02
rms(prec ) = 0.15337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
6.3210 2.7742 2.5226 1.8537 1.2641 1.2641 0.9962 0.9962 1.0197 1.0197
0.8297 0.8297 0.6608 0.6608 0.3186 0.3186 0.5834 0.4702 0.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78099.86981834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89623461
PAW double counting = 82474.46585434 -82077.89055275
entropy T*S EENTRO = 0.14997428
eigenvalues EBANDS = -5193.15609046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50395338 eV
energy without entropy = -846.65392767 energy(sigma->0) = -846.55394481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.2849607E-03 (-0.1722180E-05)
number of electron 560.0000391 magnetization
augmentation part 41.6730684 magnetization
Broyden mixing:
rms(total) = 0.80722E-03 rms(broyden)= 0.80449E-03
rms(prec ) = 0.99961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
7.0415 2.8459 2.5944 2.1318 1.2485 1.2485 1.1883 1.1883 1.0597 0.8648
0.8648 0.7618 0.7618 0.6864 0.6864 0.3186 0.3186 0.5857 0.4702 0.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78100.15059380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89633999
PAW double counting = 82472.63550485 -82076.06043230
entropy T*S EENTRO = 0.14982122
eigenvalues EBANDS = -5192.87532324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50423834 eV
energy without entropy = -846.65405956 energy(sigma->0) = -846.55417875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1780943E-03 (-0.1132633E-05)
number of electron 560.0000391 magnetization
augmentation part 41.6731175 magnetization
Broyden mixing:
rms(total) = 0.53932E-03 rms(broyden)= 0.53764E-03
rms(prec ) = 0.66512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
7.3621 3.0545 2.5251 2.5251 1.2693 1.2693 1.1801 1.1801 1.0340 1.0340
0.7773 0.7773 0.8271 0.7330 0.7330 0.3186 0.3186 0.6320 0.5657 0.4689
0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78100.34845827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89576995
PAW double counting = 82471.23045711 -82074.65515334
entropy T*S EENTRO = 0.14981238
eigenvalues EBANDS = -5192.67728920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50441644 eV
energy without entropy = -846.65422881 energy(sigma->0) = -846.55435390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7728770E-04 (-0.5259470E-06)
number of electron 560.0000391 magnetization
augmentation part 41.6731467 magnetization
Broyden mixing:
rms(total) = 0.50044E-03 rms(broyden)= 0.49895E-03
rms(prec ) = 0.59077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
7.5147 3.3626 2.5562 2.2104 1.8597 1.2860 1.2860 1.1068 1.1068 0.9984
0.9984 0.8463 0.8463 0.7692 0.7692 0.6280 0.6280 0.3186 0.3186 0.4690
0.4690 0.5396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78100.38367087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89526462
PAW double counting = 82469.65952972 -82073.08407600
entropy T*S EENTRO = 0.14977306
eigenvalues EBANDS = -5192.64175920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50449373 eV
energy without entropy = -846.65426679 energy(sigma->0) = -846.55441808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4199412E-04 (-0.3973284E-06)
number of electron 560.0000391 magnetization
augmentation part 41.6731292 magnetization
Broyden mixing:
rms(total) = 0.64833E-03 rms(broyden)= 0.64519E-03
rms(prec ) = 0.81669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
7.7021 3.8306 2.5234 2.5076 2.2596 1.3168 1.3168 1.1330 1.1330 1.0689
0.8180 0.8180 0.9670 0.8731 0.7937 0.7937 0.6695 0.6695 0.3186 0.3186
0.4693 0.4693 0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78100.40749497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89530854
PAW double counting = 82469.88607848 -82073.31062182
entropy T*S EENTRO = 0.14971799
eigenvalues EBANDS = -5192.61796888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50453572 eV
energy without entropy = -846.65425371 energy(sigma->0) = -846.55444172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1905276E-04 (-0.3586579E-06)
number of electron 560.0000391 magnetization
augmentation part 41.6731218 magnetization
Broyden mixing:
rms(total) = 0.28074E-03 rms(broyden)= 0.27716E-03
rms(prec ) = 0.33441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
7.9420 4.3641 2.6643 2.6643 2.3336 1.2703 1.2703 1.2495 1.1156 1.1156
0.9033 0.9033 0.9592 0.9592 0.7821 0.7821 0.6931 0.6931 0.3186 0.3186
0.6537 0.4693 0.4693 0.5509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78100.43325819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89560171
PAW double counting = 82469.27644613 -82072.70072691
entropy T*S EENTRO = 0.14972632
eigenvalues EBANDS = -5192.59278877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50455477 eV
energy without entropy = -846.65428110 energy(sigma->0) = -846.55446355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5695125E-05 (-0.1285563E-06)
number of electron 560.0000391 magnetization
augmentation part 41.6731218 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.18327394
-Hartree energ DENC = -78100.41614758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89551617
PAW double counting = 82469.22565752 -82072.64987312
entropy T*S EENTRO = 0.14969056
eigenvalues EBANDS = -5192.60984895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50456047 eV
energy without entropy = -846.65425103 energy(sigma->0) = -846.55445732
--------------------------------------------------------------------------------------------------------
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 -90.0974 2 -90.1156 3 -90.1320 4 -89.9216 5 -89.9513
6 -90.1084 7 -90.2551 8 -90.0472 9 -90.0670 10 -89.6474
11 -89.9214 12 -90.2165 13 -90.1060 14 -90.0417 15 -90.2251
16 -90.0767 17 -90.9677 18 -89.9252 19 -90.1834 20 -90.0769
21 -90.2485 22 -90.0141 23 -90.0002 24 -90.5140 25 -89.9265
26 -90.3491 27 -90.0886 28 -91.0906 29 -90.6143 30 -90.4525
31 -90.2045 32 -75.4756 33 -76.0856 34 -75.9900 35 -76.0277
36 -76.4688 37 -75.9506 38 -75.9828 39 -75.6301 40 -75.9893
41 -76.1100 42 -76.0101 43 -75.7272 44 -75.9782 45 -76.2256
46 -75.9540 47 -76.5035 48 -75.4580 49 -75.9323 50 -75.9430
51 -75.8432 52 -76.4558 53 -76.0687 54 -76.0014 55 -76.1340
56 -75.9964 57 -76.1191 58 -76.0061 59 -76.1676 60 -75.9406
61 -75.9125 62 -76.3317 63 -75.4644 64 -76.2724 65 -75.9518
66 -76.7063 67 -76.5010 68 -76.2028 69 -75.9506 70 -76.3728
71 -76.0091 72 -76.1904 73 -76.0024 74 -76.3266 75 -76.0192
76 -76.5195 77 -76.0685 78 -76.1931 79 -75.4619 80 -75.8747
81 -75.9320 82 -76.3687 83 -76.5066 84 -75.9956 85 -75.9826
86 -76.7022 87 -76.0190 88 -76.3222 89 -76.0151 90 -76.2426
91 -75.9499 92 -75.9735 93 -75.9633 94 -75.8145 95 -76.2514
96 -76.2741 97 -76.1457 98 -76.1501 99 -75.7250 100 -75.7285
101 -76.0282 102 -38.9548 103 -40.6987 104 -38.9682 105 -40.6785
106 -38.9370 107 -40.7246 108 -38.9551 109 -40.7322 110 -40.2410
111 -40.2065 112 -40.4188 113 -40.0220 114 -39.8390 115 -40.0666
116 -40.2634 117 -40.1001
E-fermi : -2.3067 XC(G=0): -6.1301 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1972 2.00000
2 -21.6863 2.00000
3 -21.6308 2.00000
4 -21.5272 2.00000
5 -21.4883 2.00000
6 -21.3791 2.00000
7 -21.3702 2.00000
8 -21.3473 2.00000
9 -21.3152 2.00000
10 -21.2793 2.00000
11 -21.2707 2.00000
12 -21.2538 2.00000
13 -21.1818 2.00000
14 -21.1087 2.00000
15 -21.0204 2.00000
16 -20.9626 2.00000
17 -20.9259 2.00000
18 -20.9085 2.00000
19 -20.8288 2.00000
20 -20.8164 2.00000
21 -20.7736 2.00000
22 -20.7669 2.00000
23 -20.7496 2.00000
24 -20.6898 2.00000
25 -20.5924 2.00000
26 -20.5151 2.00000
27 -20.4435 2.00000
28 -20.4087 2.00000
29 -20.3415 2.00000
30 -20.3267 2.00000
31 -20.3097 2.00000
32 -20.2788 2.00000
33 -20.2442 2.00000
34 -20.1849 2.00000
35 -20.1805 2.00000
36 -20.1178 2.00000
37 -20.0980 2.00000
38 -20.0708 2.00000
39 -20.0551 2.00000
40 -20.0272 2.00000
41 -19.9924 2.00000
42 -19.9405 2.00000
43 -19.9340 2.00000
44 -19.9026 2.00000
45 -19.8839 2.00000
46 -19.8378 2.00000
47 -19.8251 2.00000
48 -19.7989 2.00000
49 -19.7694 2.00000
50 -19.7488 2.00000
51 -19.7336 2.00000
52 -19.7253 2.00000
53 -19.7072 2.00000
54 -19.6883 2.00000
55 -19.6701 2.00000
56 -19.6667 2.00000
57 -19.6661 2.00000
58 -19.6548 2.00000
59 -19.6386 2.00000
60 -19.6378 2.00000
61 -19.6317 2.00000
62 -19.6207 2.00000
63 -19.6172 2.00000
64 -19.5990 2.00000
65 -19.5847 2.00000
66 -19.5696 2.00000
67 -19.5585 2.00000
68 -19.5505 2.00000
69 -19.5464 2.00000
70 -19.4051 2.00000
71 -11.5328 2.00000
72 -11.1041 2.00000
73 -11.0097 2.00000
74 -10.7657 2.00000
75 -10.7644 2.00000
76 -10.7191 2.00000
77 -10.7008 2.00000
78 -10.6654 2.00000
79 -10.6255 2.00000
80 -10.5064 2.00000
81 -10.3312 2.00000
82 -9.9672 2.00000
83 -9.9517 2.00000
84 -9.8915 2.00000
85 -9.7745 2.00000
86 -9.7644 2.00000
87 -9.7452 2.00000
88 -9.6990 2.00000
89 -9.6831 2.00000
90 -9.5838 2.00000
91 -9.5598 2.00000
92 -9.2632 2.00000
93 -9.0084 2.00000
94 -8.9001 2.00000
95 -8.8621 2.00000
96 -8.7965 2.00000
97 -8.7411 2.00000
98 -8.7207 2.00000
99 -8.6296 2.00000
100 -8.6073 2.00000
101 -8.5614 2.00000
102 -8.5097 2.00000
103 -8.4246 2.00000
104 -8.3181 2.00000
105 -8.2926 2.00000
106 -8.2387 2.00000
107 -8.1636 2.00000
108 -8.1092 2.00000
109 -8.0233 2.00000
110 -8.0164 2.00000
111 -8.0032 2.00000
112 -7.9875 2.00000
113 -7.9034 2.00000
114 -7.8815 2.00000
115 -7.8758 2.00000
116 -7.8299 2.00000
117 -7.8181 2.00000
118 -7.8018 2.00000
119 -7.7536 2.00000
120 -7.7193 2.00000
121 -7.6919 2.00000
122 -7.6520 2.00000
123 -7.6454 2.00000
124 -7.6072 2.00000
125 -7.5644 2.00000
126 -7.5362 2.00000
127 -7.5126 2.00000
128 -7.4777 2.00000
129 -7.4622 2.00000
130 -7.4346 2.00000
131 -7.4047 2.00000
132 -7.3998 2.00000
133 -7.3481 2.00000
134 -7.3367 2.00000
135 -7.3302 2.00000
136 -7.2380 2.00000
137 -7.1945 2.00000
138 -7.1784 2.00000
139 -6.9683 2.00000
140 -6.8964 2.00000
141 -6.7243 2.00000
142 -6.3593 2.00000
143 -6.0453 2.00000
144 -5.8214 2.00000
145 -5.7388 2.00000
146 -5.6641 2.00000
147 -5.6609 2.00000
148 -5.5740 2.00000
149 -5.4983 2.00000
150 -5.4737 2.00000
151 -5.4256 2.00000
152 -5.4093 2.00000
153 -5.3814 2.00000
154 -5.3481 2.00000
155 -5.3314 2.00000
156 -5.2846 2.00000
157 -5.2742 2.00000
158 -5.2693 2.00000
159 -5.2421 2.00000
160 -5.2107 2.00000
161 -5.1981 2.00000
162 -5.1567 2.00000
163 -5.1393 2.00000
164 -5.1249 2.00000
165 -5.1064 2.00000
166 -5.0905 2.00000
167 -5.0450 2.00000
168 -4.9945 2.00000
169 -4.9584 2.00000
170 -4.9363 2.00000
171 -4.9183 2.00000
172 -4.9044 2.00000
173 -4.8821 2.00000
174 -4.8337 2.00000
175 -4.8255 2.00000
176 -4.8147 2.00000
177 -4.7860 2.00000
178 -4.7585 2.00000
179 -4.7099 2.00000
180 -4.6927 2.00000
181 -4.6704 2.00000
182 -4.6444 2.00000
183 -4.6389 2.00000
184 -4.6186 2.00000
185 -4.5834 2.00000
186 -4.5604 2.00000
187 -4.5518 2.00000
188 -4.5387 2.00000
189 -4.5317 2.00000
190 -4.5149 2.00000
191 -4.4956 2.00000
192 -4.4419 2.00000
193 -4.4290 2.00000
194 -4.4128 2.00000
195 -4.3959 2.00000
196 -4.3874 2.00000
197 -4.3424 2.00000
198 -4.3347 2.00000
199 -4.3259 2.00000
200 -4.2719 2.00000
201 -4.2439 2.00000
202 -4.2085 2.00000
203 -4.1844 2.00000
204 -4.1605 2.00000
205 -4.1420 2.00000
206 -4.1264 2.00000
207 -4.1118 2.00000
208 -4.0769 2.00000
209 -4.0674 2.00000
210 -4.0493 2.00000
211 -4.0419 2.00000
212 -4.0152 2.00000
213 -3.9722 2.00000
214 -3.9137 2.00000
215 -3.8866 2.00000
216 -3.8679 2.00000
217 -3.8508 2.00000
218 -3.8067 2.00000
219 -3.7877 2.00000
220 -3.7715 2.00000
221 -3.7599 2.00000
222 -3.7368 2.00000
223 -3.7215 2.00000
224 -3.6790 2.00000
225 -3.6597 2.00000
226 -3.6273 2.00000
227 -3.6155 2.00000
228 -3.5983 2.00000
229 -3.5815 2.00000
230 -3.5711 2.00000
231 -3.5582 2.00000
232 -3.5483 2.00000
233 -3.5353 2.00000
234 -3.4883 2.00000
235 -3.4759 2.00000
236 -3.4260 2.00000
237 -3.4148 2.00000
238 -3.4035 2.00000
239 -3.3864 2.00000
240 -3.3666 2.00000
241 -3.3615 2.00000
242 -3.3189 2.00000
243 -3.2965 2.00000
244 -3.2799 2.00000
245 -3.2494 2.00000
246 -3.2083 2.00000
247 -3.1825 2.00000
248 -3.1668 2.00000
249 -3.1565 2.00000
250 -3.1492 2.00000
251 -3.1224 2.00000
252 -3.1053 2.00000
253 -3.0808 2.00000
254 -3.0559 2.00000
255 -3.0308 2.00000
256 -3.0054 2.00001
257 -2.9949 2.00001
258 -2.9622 2.00004
259 -2.9598 2.00004
260 -2.9401 2.00007
261 -2.9359 2.00008
262 -2.9003 2.00022
263 -2.8822 2.00036
264 -2.8582 2.00068
265 -2.8502 2.00083
266 -2.8010 2.00262
267 -2.7514 2.00728
268 -2.7247 2.01182
269 -2.6973 2.01856
270 -2.6607 2.03120
271 -2.6554 2.03337
272 -2.5918 2.06158
273 -2.5498 2.07089
274 -2.5367 2.06902
275 -2.5012 2.04414
276 -2.4844 2.01879
277 -2.4594 1.96021
278 -2.4427 1.90544
279 -2.4090 1.75293
280 -2.3967 1.68308
281 2.6858 -0.00000
282 3.1125 0.00000
283 3.6554 0.00000
284 4.0495 0.00000
285 4.3694 0.00000
286 4.3914 0.00000
287 4.4886 0.00000
288 4.5819 0.00000
289 4.6620 0.00000
290 4.8541 0.00000
291 4.9697 0.00000
292 5.0594 0.00000
293 5.1038 0.00000
294 5.2868 0.00000
295 5.2982 0.00000
296 5.3719 0.00000
297 5.3995 0.00000
298 5.4459 0.00000
299 5.5317 0.00000
300 5.5525 0.00000
301 5.5814 0.00000
302 5.7209 0.00000
303 5.7825 0.00000
304 5.8370 0.00000
305 5.8679 0.00000
306 5.9491 0.00000
307 6.0323 0.00000
308 6.1154 0.00000
309 6.1565 0.00000
310 6.2283 0.00000
311 6.2514 0.00000
312 6.2790 0.00000
313 6.3429 0.00000
314 6.3782 0.00000
315 6.4193 0.00000
316 6.4470 0.00000
317 6.4792 0.00000
318 6.5007 0.00000
319 6.5594 0.00000
320 6.5635 0.00000
321 6.6114 0.00000
322 6.6240 0.00000
323 6.6455 0.00000
324 6.6976 0.00000
325 6.7083 0.00000
326 6.7678 0.00000
327 6.7943 0.00000
328 6.8127 0.00000
329 6.8623 0.00000
330 6.8927 0.00000
331 6.9269 0.00000
332 6.9394 0.00000
333 6.9522 0.00000
334 7.0052 0.00000
335 7.0275 0.00000
336 7.0589 0.00000
337 7.0981 0.00000
338 7.1102 0.00000
339 7.1295 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1775 2.00000
2 -21.7291 2.00000
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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 57519.26456 57550.94528-68979.21531 20.12067 296.28208 -183.17866
Hartree 67635.73699 67308.23561-56843.64709 34.18342 287.42628 -69.93199
E(xc) -2611.22282 -2609.34512 -2610.89179 0.85076 -0.11481 -0.42157
Local ************************117933.87035 -29.71429 -585.67364 211.25398
n-local -802.90305 -794.88868 -778.79742 -8.86269 -0.88231 -3.31541
augment 337.14336 331.10541 328.69362 -0.44768 0.27025 2.95257
Kinetic 10561.62112 10464.79731 10424.89242 -9.20158 2.84373 44.50483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4374434 -25.2416306 -41.4980233 6.9286106 0.1515874 1.8637402
in kB -11.1186895 -18.1800733 -29.8886042 4.9902738 0.1091795 1.3423433
external PRESSURE = -19.7291224 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.927E-04 -.235E-05 0.106E-02
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0.977E+01 0.626E+02 -.126E+03 -.140E+02 -.783E+02 0.112E+03 0.535E+01 0.154E+02 0.123E+02 0.221E-03 -.535E-04 0.600E-04
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.260E-03 -.320E-03 0.106E-02
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0.183E+02 0.217E+03 -.899E+03 -.244E+02 -.240E+03 0.914E+03 0.609E+01 0.230E+02 -.155E+02 -.123E-03 -.553E-04 -.992E-03
-.148E+02 -.617E+02 0.290E+03 0.182E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 -.312E-03 -.126E-04 0.773E-03
0.784E+02 0.122E+03 -.992E+03 -.910E+02 -.125E+03 0.102E+04 0.126E+02 0.278E+01 -.289E+02 -.292E-03 0.378E-04 -.103E-02
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.268E-03 -.232E-03 0.120E-02
0.442E+02 -.577E+02 -.112E+03 -.554E+02 0.699E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.215E-03 -.191E-03 0.129E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 0.247E-04 0.213E-03 0.108E-02
0.503E+01 0.431E+01 -.491E+03 -.585E+01 -.190E+02 0.480E+03 0.857E+00 0.147E+02 0.105E+02 -.359E-04 0.138E-03 -.853E-03
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0.445E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.347E-03 0.258E-03 0.603E-03
0.487E+02 0.630E+02 -.182E+03 -.628E+02 -.762E+02 0.167E+03 0.131E+02 0.134E+02 0.174E+02 -.156E-03 0.108E-03 -.607E-04
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.181E-03 0.139E-03 0.849E-03
0.266E+02 0.161E+02 -.389E+03 -.368E+02 -.947E+01 0.401E+03 0.102E+02 -.658E+01 -.122E+02 -.172E-03 0.286E-03 -.361E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.438E-03 -.775E-04 0.854E-03
0.723E+02 -.114E+03 -.648E+03 -.908E+02 0.115E+03 0.628E+03 0.185E+02 -.914E+00 0.197E+02 -.125E-05 0.229E-03 -.163E-02
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0.313E+02 -.135E+03 -.837E+03 -.212E+01 0.119E+03 0.833E+03 -.291E+02 0.156E+02 0.363E+01 -.364E-03 -.121E-03 -.115E-02
0.710E+02 0.965E+02 -.913E+03 -.789E+02 -.101E+03 0.926E+03 0.784E+01 0.388E+01 -.134E+02 -.794E-03 -.103E-02 -.132E-02
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0.777E+02 -.149E+03 -.683E+03 -.907E+02 0.171E+03 0.656E+03 0.130E+02 -.221E+02 0.272E+02 0.616E-05 -.176E-03 -.966E-03
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0.155E+03 -.130E+03 -.854E+03 -.187E+03 0.146E+03 0.837E+03 0.321E+02 -.165E+02 0.160E+02 -.848E-03 0.595E-04 -.474E-03
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.101E-03 0.140E-03 0.112E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.218E-04 0.114E-03 0.392E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.238E-04 0.307E-04 0.107E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.563E-04 -.705E-04 -.167E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.533E-05 0.134E-03 0.180E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.528E-04 0.106E-03 0.130E-04
-.292E+02 0.414E+02 -.291E+02 0.346E+02 -.448E+02 0.246E+02 -.535E+01 0.345E+01 0.451E+01 -.965E-04 0.343E-05 -.102E-03
0.458E+02 0.544E+02 -.944E+02 -.515E+02 -.590E+02 0.910E+02 0.575E+01 0.464E+01 0.339E+01 0.689E-04 0.114E-03 -.991E-04
0.504E+02 -.745E+02 -.147E+03 -.555E+02 0.809E+02 0.146E+03 0.519E+01 -.641E+01 0.420E+00 -.151E-05 0.111E-03 -.151E-03
-.256E+02 0.750E+02 -.160E+03 0.279E+02 -.827E+02 0.161E+03 -.230E+01 0.778E+01 -.359E+00 0.288E-04 -.304E-04 -.129E-03
0.238E+02 -.604E+01 -.197E+03 -.279E+02 0.363E+01 0.204E+03 0.410E+01 0.242E+01 -.661E+01 0.629E-04 -.876E-05 -.198E-03
-.771E+02 -.533E+02 -.158E+03 0.835E+02 0.587E+02 0.158E+03 -.630E+01 -.539E+01 -.852E+00 0.527E-03 0.327E-03 0.671E-06
-.106E+02 -.106E+02 -.196E+03 0.132E+02 0.102E+02 0.203E+03 -.263E+01 0.322E+00 -.782E+01 -.124E-03 0.144E-04 0.136E-03
0.438E+02 -.690E+02 -.206E+03 -.465E+02 0.734E+02 0.213E+03 0.253E+01 -.422E+01 -.711E+01 -.133E-03 0.947E-04 -.535E-04
-----------------------------------------------------------------------------------------------
-.929E+02 -.816E+02 0.475E+02 -.213E-13 0.995E-13 -.352E-11 0.929E+02 0.816E+02 -.475E+02 -.474E-03 -.911E-03 0.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.046048 0.023352 0.036886
3.58959 1.21708 7.20073 -0.060919 -0.048921 0.027613
2.95293 0.87351 14.27563 -0.095825 0.082467 0.063105
0.92656 3.88259 3.51145 -0.024848 -0.002431 0.085942
0.85831 3.73111 10.84176 -0.249110 0.296511 -0.693267
3.37277 3.62283 5.36114 0.018599 0.009661 0.077162
3.32419 3.40538 12.58038 0.051250 0.057011 -0.053090
1.20356 6.15965 8.95365 -0.041910 -0.152257 0.107083
3.64701 6.09212 7.18926 0.034474 0.017286 0.114884
3.06804 5.81842 14.37478 0.129078 0.075417 0.052897
1.05408 8.74028 3.43899 0.016463 0.001532 0.095233
0.80825 8.54511 10.86511 0.163368 -0.019188 -0.098673
3.45220 8.50379 5.35799 -0.001970 -0.043927 0.097590
3.31063 8.20822 12.61649 -0.075386 -0.078891 0.072597
6.03615 1.69686 9.06506 0.068364 -0.080999 -0.221165
8.42030 0.97298 7.22532 0.069676 0.003444 0.003915
7.89590 1.20816 14.46901 0.021893 0.004457 -0.022992
5.76205 3.60490 3.48479 0.011117 0.020584 0.082827
5.79472 4.14746 10.80471 -0.188683 0.883947 -0.271573
8.20043 3.39586 5.38124 0.033402 -0.003101 0.100105
8.11441 3.44952 12.56254 -0.017730 0.004176 -0.015591
6.10805 6.62384 9.02796 -0.056809 -0.078950 0.120173
8.48264 5.90085 7.15209 -0.012349 0.032377 0.093894
7.92581 6.42303 15.31960 -0.008380 0.002952 0.018625
5.83325 8.48218 3.46283 -0.001424 0.014232 0.089636
5.69748 9.02149 10.85720 0.397655 -0.663632 0.544879
8.29882 8.29484 5.30974 0.010855 -0.016658 0.128804
8.13413 8.34261 12.78050 0.011030 0.027999 0.013153
9.38825 3.79313 15.24748 0.054593 0.063566 -0.045730
5.26748 2.17310 15.29786 -0.019781 0.080603 0.122295
5.93487 4.82621 16.88658 0.147336 -0.019506 0.105807
0.64439 0.17696 2.42622 -0.011038 -0.009122 -0.033424
0.74100 0.30869 10.27768 -0.123748 0.029655 -0.120574
2.88448 2.37469 6.29324 -0.005291 0.041966 -0.022706
2.96231 1.83384 12.94537 0.022732 0.013734 -0.025427
1.45151 2.64674 2.52576 0.006084 0.007486 -0.042424
1.46876 2.72366 9.72716 -0.026905 -0.089546 -0.051080
4.02164 4.79926 6.28100 0.008826 -0.111560 -0.062009
3.43404 4.30503 13.93438 -0.001982 -0.010363 0.084441
4.47974 3.03892 4.31776 0.057086 -0.021624 -0.052671
4.31661 3.68215 11.26569 -0.510295 -0.694635 1.305492
2.11706 4.27240 4.55941 -0.072808 0.018715 -0.056406
1.87577 3.95799 12.04692 0.013610 -0.014386 0.023794
2.55190 0.71329 8.35220 0.040819 0.000456 -0.028573
1.46304 0.71974 14.92490 -0.023594 -0.027034 -0.040095
0.08341 1.43866 7.87971 -0.020626 0.027878 -0.043743
8.73656 2.26172 15.42137 -0.056099 -0.011842 0.017631
0.44175 5.09899 2.57529 0.004703 -0.002205 -0.019698
0.63773 5.16482 10.10864 -0.233496 0.117709 -0.338228
2.95125 7.26048 6.28911 -0.024496 0.084939 -0.070838
3.61355 6.70556 13.11122 -0.049438 0.022296 0.043393
1.56248 7.45987 2.50371 0.002045 -0.012989 -0.034700
1.35048 7.61258 9.66019 -0.024086 0.091198 0.071624
4.05657 9.69745 6.29069 0.017047 -0.063183 -0.044861
3.63588 9.20978 13.86104 0.044249 -0.182962 -0.058692
4.59099 7.91576 4.35308 0.063304 0.008264 -0.046078
4.23281 8.50859 11.33557 0.412439 0.283412 -0.524053
2.22236 9.13945 4.50719 -0.070139 0.020893 -0.058325
1.76032 8.46489 12.18044 0.102655 0.035365 0.062994
2.64685 5.65476 8.40204 0.020728 0.022188 -0.055610
0.22681 6.28753 7.66557 0.008072 0.046255 -0.053498
9.03542 5.29312 15.89077 -0.014921 0.026779 -0.001275
5.38392 9.65427 2.45359 0.028794 -0.018941 -0.029491
5.55520 0.81078 10.34841 0.080259 -0.049844 0.250480
7.91224 1.92803 6.01403 -0.024010 0.064810 -0.030316
7.60614 1.96204 13.03631 -0.009723 0.027086 0.014379
6.28554 2.33641 2.54176 -0.006738 -0.005891 -0.034365
6.36658 3.19261 9.61539 0.063061 -0.053531 0.194527
8.51294 4.36385 6.64820 -0.005940 -0.108360 -0.090045
8.92928 4.19124 13.73277 -0.014166 0.013882 0.034728
9.44878 3.23774 4.36018 0.094098 -0.016595 -0.078563
9.16950 3.21020 11.41731 1.101036 -0.314935 -1.742318
6.92645 3.97821 4.56292 -0.071897 0.021876 -0.052777
6.82925 4.26300 12.05691 -0.006036 -0.003640 -0.004743
7.34095 0.97883 8.43504 -0.100441 0.031090 0.065311
6.48549 1.02287 15.30069 -0.020431 -0.020270 -0.002781
4.89956 1.84076 7.92183 0.037689 0.014570 0.052570
3.81992 1.46908 15.53497 0.024148 0.028362 -0.002906
5.34721 4.79373 2.48188 0.014149 0.009255 -0.048111
5.67529 5.67096 10.26805 -0.188505 0.030197 -0.324141
7.99725 6.80777 5.89551 -0.018796 0.075965 -0.070533
8.02208 7.00902 13.76320 0.036297 0.016784 -0.067395
6.32564 7.19929 2.52386 0.009578 0.001511 -0.031577
6.26555 8.12359 9.63228 -0.019474 0.121947 -0.050728
8.61515 9.23336 6.60173 0.006094 -0.075042 -0.062474
8.58040 9.53932 13.93127 0.062157 -0.003595 -0.011769
9.54610 8.16156 4.28925 0.094567 -0.005331 -0.074617
9.07397 8.10290 11.39116 -0.996944 0.229482 2.059822
7.02883 8.89158 4.49465 -0.086017 0.052857 -0.077954
6.70254 8.84983 12.17084 -0.073597 0.014801 -0.063993
7.51065 6.08997 8.43386 0.002425 -0.015068 -0.032378
6.49967 5.66442 15.57593 -0.003084 0.034563 0.048238
5.01577 6.66898 7.83504 -0.034050 0.016123 -0.084206
3.91375 5.99955 15.75690 0.025493 -0.139619 -0.396207
5.41207 3.36076 16.38216 -0.056367 -0.152903 -0.126315
5.27496 2.70450 13.73344 -0.033305 0.011449 0.020744
8.13844 7.64802 16.39451 0.000484 -0.004406 0.015420
1.17466 3.58558 15.74909 -0.008460 -0.019681 0.004784
1.52890 6.32440 14.58699 -0.028802 0.002883 -0.028453
7.19443 4.40617 17.88850 0.082292 -0.027899 0.018283
4.91089 5.62342 17.93027 0.100120 -0.066059 -0.013556
0.95210 1.12076 2.52247 -0.001010 -0.003765 0.005203
1.89314 2.93082 1.70904 0.006678 -0.012077 0.018664
0.88183 5.99330 2.57623 -0.000664 -0.007807 0.010598
1.99364 7.70856 1.66965 0.000968 -0.009670 0.034142
5.71907 0.84666 2.54068 0.000903 -0.013261 -0.012539
6.66177 2.60193 1.68657 0.001470 -0.006275 0.023606
5.72170 5.71592 2.54705 0.005255 -0.006664 0.007999
6.71525 7.45201 1.67072 0.007565 -0.012546 0.030564
5.96117 2.25627 13.18927 0.024613 0.029691 -0.015778
0.78522 0.16164 14.49369 0.008878 0.022904 0.015828
7.51486 8.39067 16.31840 0.046002 0.017875 0.034780
1.43088 2.63979 15.77871 0.022899 0.023992 0.003781
1.05914 6.01863 15.38637 -0.050672 0.014093 -0.014970
7.91157 5.05412 17.97373 0.100317 -0.001761 -0.013098
5.24277 5.57142 18.84363 0.026081 -0.055854 -0.048399
3.60317 6.48173 16.52969 -0.148655 0.162390 0.215638
-----------------------------------------------------------------------------------
total drift: 0.029400 -0.034248 0.070695
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5045604687 eV
energy without entropy= -846.6542510330 energy(sigma->0) = -846.55445732
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.121
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.505 2.127
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.125
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.528 2.155
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.041
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 1.033 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.011
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.597 0.883 0.425 1.906
29 0.622 0.953 0.472 2.047
30 0.623 0.968 0.489 2.080
31 0.616 0.937 0.461 2.015
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.001 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.990 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.199
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 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
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 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.197
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.987 0.010 4.236
95 1.228 3.000 0.004 4.232
96 1.247 2.977 0.011 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.244 2.961 0.011 4.216
100 1.245 2.951 0.011 4.207
101 1.248 2.943 0.011 4.202
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
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 0.154 0.006 0.000 0.160
117 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.14 239.30 16.10 363.54
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1081.232
User time (sec): 877.270
System time (sec): 203.962
Elapsed time (sec): 1081.505
Maximum memory used (kb): 950112.
Average memory used (kb): N/A
Minor page faults: 326535
Major page faults: 0
Voluntary context switches: 25095