./iterations/neb0_image01_iter52_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 19:50:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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
POTCAR: PAW_PBE N 08Apr2002
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 F 08Apr2002
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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.015 0.621 0.741- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.468 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.61
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.141 0.671 0.536- 11 1.62
79 0.424 0.794 0.666- 80 1.63
80 0.579 0.796 0.564- 79 1.63
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.847885690 0.306679990 0.063438460
0.848064020 0.385066860 0.444801910
0.097732810 0.306710680 0.193222220
0.097969490 0.382982450 0.318079920
0.853463950 0.540647600 0.434940750
0.103107200 0.537162670 0.308793740
0.849630280 0.458153610 0.064731300
0.844305200 0.228865240 0.441977810
0.099077900 0.458239500 0.193152810
0.094340790 0.228211990 0.314227660
0.345624230 0.657072720 0.521091290
0.847791580 0.307328770 0.564252700
0.849088110 0.383089480 0.939029480
0.097948160 0.307433270 0.693098200
0.098958570 0.385352780 0.812068080
0.849939030 0.536902280 0.948720470
0.098746470 0.540636770 0.822521760
0.849741250 0.463895490 0.563174690
0.844257990 0.228117530 0.942714710
0.098674340 0.464126110 0.693236820
0.094284420 0.228876910 0.814967680
0.347692200 0.306625830 0.063494080
0.348287150 0.384967160 0.444534650
0.597766400 0.306582840 0.193030480
0.598391600 0.382848370 0.317747700
0.355452980 0.538848220 0.432805190
0.605494070 0.536883050 0.307181700
0.348647950 0.457872600 0.065660770
0.344466540 0.228799830 0.441943050
0.599881610 0.457984680 0.192243940
0.594394240 0.228114770 0.314049320
0.348012620 0.307277370 0.564192500
0.348484180 0.383034200 0.939273830
0.597897710 0.307419640 0.693308790
0.598747830 0.385206680 0.812620570
0.347338990 0.536504550 0.950187280
0.596915150 0.538697520 0.824888960
0.349016800 0.463406190 0.563917060
0.344128480 0.228068240 0.942807830
0.599510790 0.463553310 0.692651000
0.594202940 0.228871730 0.815083270
0.603767410 0.657858640 0.741143570
0.362732280 0.593071710 0.518101840
0.111412130 0.589573000 0.213027360
0.333521070 0.177653340 0.541564890
0.083314370 0.176555380 0.216016550
0.360968550 0.588611030 0.046134880
0.112169630 0.596318530 0.742395190
0.333265120 0.176437020 0.041076480
0.083506800 0.177861720 0.714957430
0.842898030 0.595714050 0.517577570
0.613603850 0.588896010 0.210694700
0.833441600 0.177774450 0.541750870
0.583457360 0.176424030 0.215935190
0.861836220 0.589271530 0.044339070
0.591932400 0.593773330 0.742874320
0.833490990 0.176509660 0.041042740
0.583443790 0.177879530 0.715031860
0.011629810 0.593039810 0.152714800
0.932743010 0.174515900 0.601920930
0.182311330 0.173103200 0.155826890
0.261350200 0.593178670 0.106130720
0.015047130 0.621430830 0.740581030
0.932413870 0.173167810 0.101344990
0.182849730 0.174536180 0.654860460
0.939759720 0.620903070 0.517978850
0.512391890 0.592861440 0.151614120
0.432744660 0.174381150 0.601774110
0.682399690 0.173029600 0.155684980
0.761862730 0.593255550 0.104718660
0.432284310 0.173031520 0.101267610
0.682797120 0.174604130 0.654918380
0.457857890 0.724915200 0.640249700
0.468179950 0.683923380 0.634339920
0.807200520 0.672182330 0.721448220
0.390673370 0.680289010 0.388032570
0.562248590 0.681090890 0.874878320
0.140508800 0.670513920 0.536448520
0.423716590 0.793508760 0.666043120
0.578948480 0.795669520 0.563945470
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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 -0.00050
ROPT = -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= -0.134E-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 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 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 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84788569 0.30667999 0.06343846
0.84806402 0.38506686 0.44480191
0.09773281 0.30671068 0.19322222
0.09796949 0.38298245 0.31807992
0.85346395 0.54064760 0.43494075
0.10310720 0.53716267 0.30879374
0.84963028 0.45815361 0.06473130
0.84430520 0.22886524 0.44197781
0.09907790 0.45823950 0.19315281
0.09434079 0.22821199 0.31422766
0.34562423 0.65707272 0.52109129
0.84779158 0.30732877 0.56425270
0.84908811 0.38308948 0.93902948
0.09794816 0.30743327 0.69309820
0.09895857 0.38535278 0.81206808
0.84993903 0.53690228 0.94872047
0.09874647 0.54063677 0.82252176
0.84974125 0.46389549 0.56317469
0.84425799 0.22811753 0.94271471
0.09867434 0.46412611 0.69323682
0.09428442 0.22887691 0.81496768
0.34769220 0.30662583 0.06349408
0.34828715 0.38496716 0.44453465
0.59776640 0.30658284 0.19303048
0.59839160 0.38284837 0.31774770
0.35545298 0.53884822 0.43280519
0.60549407 0.53688305 0.30718170
0.34864795 0.45787260 0.06566077
0.34446654 0.22879983 0.44194305
0.59988161 0.45798468 0.19224394
0.59439424 0.22811477 0.31404932
0.34801262 0.30727737 0.56419250
0.34848418 0.38303420 0.93927383
0.59789771 0.30741964 0.69330879
0.59874783 0.38520668 0.81262057
0.34733899 0.53650455 0.95018728
0.59691515 0.53869752 0.82488896
0.34901680 0.46340619 0.56391706
0.34412848 0.22806824 0.94280783
0.59951079 0.46355331 0.69265100
0.59420294 0.22887173 0.81508327
0.60376741 0.65785864 0.74114357
0.36273228 0.59307171 0.51810184
0.11141213 0.58957300 0.21302736
0.33352107 0.17765334 0.54156489
0.08331437 0.17655538 0.21601655
0.36096855 0.58861103 0.04613488
0.11216963 0.59631853 0.74239519
0.33326512 0.17643702 0.04107648
0.08350680 0.17786172 0.71495743
0.84289803 0.59571405 0.51757757
0.61360385 0.58889601 0.21069470
0.83344160 0.17777445 0.54175087
0.58345736 0.17642403 0.21593519
0.86183622 0.58927153 0.04433907
0.59193240 0.59377333 0.74287432
0.83349099 0.17650966 0.04104274
0.58344379 0.17787953 0.71503186
0.01162981 0.59303981 0.15271480
0.93274301 0.17451590 0.60192093
0.18231133 0.17310320 0.15582689
0.26135020 0.59317867 0.10613072
0.01504713 0.62143083 0.74058103
0.93241387 0.17316781 0.10134499
0.18284973 0.17453618 0.65486046
0.93975972 0.62090307 0.51797885
0.51239189 0.59286144 0.15161412
0.43274466 0.17438115 0.60177411
0.68239969 0.17302960 0.15568498
0.76186273 0.59325555 0.10471866
0.43228431 0.17303152 0.10126761
0.68279712 0.17460413 0.65491838
0.45785789 0.72491520 0.64024970
0.46817995 0.68392338 0.63433992
0.80720052 0.67218233 0.72144822
0.39067337 0.68028901 0.38803257
0.56224859 0.68109089 0.87487832
0.14050880 0.67051392 0.53644852
0.42371659 0.79350876 0.66604312
0.57894848 0.79566952 0.56394547
position of ions in cartesian coordinates (Angst):
6.49743283 7.76703876 0.68749909
6.49879939 9.75228031 4.82043395
0.74893630 7.76781602 2.09399944
0.75075000 9.69949013 3.44711479
6.54017960 13.69254925 4.71356599
0.79012078 13.60428921 3.34647805
6.51080180 11.60328996 0.70150993
6.46999518 5.79628684 4.78982844
0.75924386 11.60546522 2.09324722
0.72294291 5.77974250 3.40536685
2.64855304 16.64115512 5.64720179
6.49671166 7.78346989 6.11495322
6.50664710 9.70220079 10.17650662
0.75058654 7.78611648 7.51128540
0.75832942 9.75952158 8.80059292
6.51316778 13.59769452 10.28153040
0.75670407 13.69227496 8.91388217
6.51165217 11.74870996 6.10327054
6.46963340 5.77735019 10.21644442
0.75615133 11.75455069 7.51278766
0.72251094 5.79658240 8.83201664
2.66440010 7.76566710 0.68810185
2.66895926 9.74975529 4.81753758
4.58074370 7.76457832 2.09192150
4.58553467 9.69609439 3.44351444
2.72387173 13.64697779 4.69042237
4.63996161 13.59720750 3.32900795
2.67172411 11.59617304 0.71158284
2.63968154 5.79463025 4.78945174
4.59695277 11.59901160 2.08339756
4.55490250 5.77728029 3.40343413
2.66685551 7.78216813 6.11430081
2.67046912 9.70080076 10.17915471
4.58174994 7.78577129 7.51356762
4.58826450 9.75582142 8.80658040
2.66169341 13.58762153 10.29742660
4.57422049 13.64316113 8.93953613
2.67455064 11.73631785 6.11131580
2.63709096 5.77610186 10.21745358
4.59411113 11.74004384 7.50643898
4.55343655 5.79645121 8.83326932
4.62673004 16.66105949 8.03196557
2.77965373 15.02025274 5.61480435
0.85376229 14.93164371 2.30863289
2.55580531 4.49928402 5.86907952
0.63844635 4.47147686 2.34102752
2.76613810 14.90728067 0.49997569
0.85956709 15.10248235 8.04552970
2.55384394 4.46847926 0.44515649
0.63992096 4.50456149 7.74817956
6.45921189 15.08717317 5.60912270
4.70210766 14.91449813 2.28335324
6.38674632 4.50235128 5.87109503
4.47109210 4.46815027 2.34014580
6.60433714 14.92400862 0.48051403
4.53603717 15.03802211 8.05072215
6.38712481 4.47031895 0.44479084
4.47098811 4.50501255 7.74898618
0.08912040 15.01944484 1.65500999
7.14770296 4.41982459 6.52317362
1.39706995 4.38404626 1.68873652
2.00275272 15.02296163 1.15016621
0.11530766 15.73848149 8.02586917
7.14518073 4.38568259 1.09830201
1.40119577 4.42033820 7.09689307
7.20147271 15.72511533 5.61347147
3.92651029 15.01492740 1.64308164
3.31616560 4.41641188 6.52158249
5.22929706 4.38218226 1.68719861
5.83823029 15.02490871 1.13486335
3.31263790 4.38223088 1.09746342
5.23234261 4.42205912 7.09752076
3.50861080 18.35934734 6.93855246
3.58770977 17.32118031 6.87450664
6.18565830 17.02382413 7.81852194
2.99376910 17.22913553 4.20520985
4.30856717 17.24944410 9.48128382
1.07673299 16.98156964 5.81363209
3.24698260 20.09656156 7.21808246
4.43654010 20.15128540 6.11162368
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2352
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088227E+04 (-0.1160622E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -35908.27062169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68237108
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357003
eigenvalues EBANDS = -537.54153078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.22718699 eV
energy without entropy = 2088.22361696 energy(sigma->0) = 2088.22599698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229490E+04 (-0.2142029E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -35908.27062169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68237108
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00655476
eigenvalues EBANDS = -2767.03476432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26306183 eV
energy without entropy = -141.26961659 energy(sigma->0) = -141.26524675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3205763E+03 (-0.3169624E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -35908.27062169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68237108
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00337748
eigenvalues EBANDS = -3087.60108872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.83931846 eV
energy without entropy = -461.83594098 energy(sigma->0) = -461.83819263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1351421E+02 (-0.1328925E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -35908.27062169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68237108
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00562119
eigenvalues EBANDS = -3101.11305709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.35353055 eV
energy without entropy = -475.34790936 energy(sigma->0) = -475.35165682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4917661E+00 (-0.4914839E+00)
number of electron 325.9999929 magnetization
augmentation part 12.3713802 magnetization
Broyden mixing:
rms(total) = 0.43487E+01 rms(broyden)= 0.43456E+01
rms(prec ) = 0.45576E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -35908.27062169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68237108
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00856814
eigenvalues EBANDS = -3101.60187628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.84529669 eV
energy without entropy = -475.83672855 energy(sigma->0) = -475.84244064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1721980E+02 (-0.2396285E+02)
number of electron 325.9999896 magnetization
augmentation part 7.8920242 magnetization
Broyden mixing:
rms(total) = 0.41055E+01 rms(broyden)= 0.41036E+01
rms(prec ) = 0.44976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36292.00779542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13849083
PAW double counting = 19958.57484166 -19290.25796309
entropy T*S EENTRO = 0.05031512
eigenvalues EBANDS = -2721.27130648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.62549772 eV
energy without entropy = -458.67581283 energy(sigma->0) = -458.64226942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8630440E+01 (-0.4173550E+01)
number of electron 325.9999954 magnetization
augmentation part 9.4071403 magnetization
Broyden mixing:
rms(total) = 0.19876E+01 rms(broyden)= 0.19852E+01
rms(prec ) = 0.20851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7728
1.1542 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36333.56243645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52055641
PAW double counting = 23610.06762233 -22939.68506535
entropy T*S EENTRO = -0.02953805
eigenvalues EBANDS = -2671.45411584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.99505727 eV
energy without entropy = -449.96551922 energy(sigma->0) = -449.98521126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4509417E+01 (-0.8283100E+00)
number of electron 325.9999950 magnetization
augmentation part 9.5224395 magnetization
Broyden mixing:
rms(total) = 0.11452E+01 rms(broyden)= 0.11450E+01
rms(prec ) = 0.12484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1212
0.4302 0.9319 2.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36376.78410345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06646476
PAW double counting = 29049.90359194 -28380.26906641
entropy T*S EENTRO = -0.00687347
eigenvalues EBANDS = -2627.54357376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48564073 eV
energy without entropy = -445.47876726 energy(sigma->0) = -445.48334958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.1165230E+01 (-0.2639967E+01)
number of electron 325.9999914 magnetization
augmentation part 8.8895092 magnetization
Broyden mixing:
rms(total) = 0.10042E+01 rms(broyden)= 0.99642E+00
rms(prec ) = 0.10441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9189
2.0079 0.9627 0.4004 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36411.66913399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53076029
PAW double counting = 34736.72559744 -34068.18063672
entropy T*S EENTRO = 0.02754253
eigenvalues EBANDS = -2599.23291980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.65087059 eV
energy without entropy = -446.67841313 energy(sigma->0) = -446.66005144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5246530E+00 (-0.1552214E+00)
number of electron 325.9999915 magnetization
augmentation part 8.8513801 magnetization
Broyden mixing:
rms(total) = 0.90985E+00 rms(broyden)= 0.90957E+00
rms(prec ) = 0.95750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
1.7722 0.9706 0.4393 0.8261 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36411.80783125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67235490
PAW double counting = 34882.85955816 -34214.12066302
entropy T*S EENTRO = 0.02849101
eigenvalues EBANDS = -2598.90604708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12621761 eV
energy without entropy = -446.15470862 energy(sigma->0) = -446.13571461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1184752E+01 (-0.1720092E+00)
number of electron 325.9999919 magnetization
augmentation part 8.9598065 magnetization
Broyden mixing:
rms(total) = 0.58566E+00 rms(broyden)= 0.58538E+00
rms(prec ) = 0.62413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
1.6802 1.6802 1.3181 0.8856 0.4483 0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36405.58843894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79630396
PAW double counting = 33980.57970912 -33311.10071454
entropy T*S EENTRO = 0.00326838
eigenvalues EBANDS = -2603.77951357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94146593 eV
energy without entropy = -444.94473431 energy(sigma->0) = -444.94255539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1687666E+00 (-0.5956421E+00)
number of electron 325.9999958 magnetization
augmentation part 9.6815058 magnetization
Broyden mixing:
rms(total) = 0.12208E+01 rms(broyden)= 0.12107E+01
rms(prec ) = 0.13354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.3498 1.0842 1.0842 0.8387 0.8387 0.4230 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36414.75029655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77916967
PAW double counting = 33837.27344029 -33167.32093702
entropy T*S EENTRO = -0.01859219
eigenvalues EBANDS = -2594.88340318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77269931 eV
energy without entropy = -444.75410713 energy(sigma->0) = -444.76650192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2258471E+00 (-0.1058578E+01)
number of electron 325.9999921 magnetization
augmentation part 9.0088096 magnetization
Broyden mixing:
rms(total) = 0.38142E+00 rms(broyden)= 0.35890E+00
rms(prec ) = 0.39858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
2.3756 1.1288 1.1288 0.7648 0.7648 0.4731 0.4731 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36415.78030853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95768116
PAW double counting = 34689.48990407 -34019.84790626
entropy T*S EENTRO = 0.00373705
eigenvalues EBANDS = -2594.51787935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54685219 eV
energy without entropy = -444.55058925 energy(sigma->0) = -444.54809788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1397465E-02 (-0.1246890E-01)
number of electron 325.9999921 magnetization
augmentation part 8.9883026 magnetization
Broyden mixing:
rms(total) = 0.34791E+00 rms(broyden)= 0.34690E+00
rms(prec ) = 0.38805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9377
2.3439 1.1487 1.1487 0.8456 0.8456 0.6706 0.6706 0.4170 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36418.39079360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90744729
PAW double counting = 34696.14788970 -34026.49875821
entropy T*S EENTRO = 0.01996636
eigenvalues EBANDS = -2591.87912593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54545473 eV
energy without entropy = -444.56542109 energy(sigma->0) = -444.55211018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1444952E+00 (-0.2213568E-02)
number of electron 325.9999925 magnetization
augmentation part 9.0735484 magnetization
Broyden mixing:
rms(total) = 0.16522E+00 rms(broyden)= 0.16475E+00
rms(prec ) = 0.18564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
2.3818 1.7012 1.7012 0.9218 0.9218 0.7534 0.7534 0.5800 0.4252 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36422.73650149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91128042
PAW double counting = 34686.75985388 -34017.07437075
entropy T*S EENTRO = -0.02435047
eigenvalues EBANDS = -2587.38479077
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40095952 eV
energy without entropy = -444.37660905 energy(sigma->0) = -444.39284270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4904752E-02 (-0.2164894E-02)
number of electron 325.9999929 magnetization
augmentation part 9.1401067 magnetization
Broyden mixing:
rms(total) = 0.50046E-01 rms(broyden)= 0.46904E-01
rms(prec ) = 0.50831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
2.5482 1.8140 1.8140 1.0233 1.0233 0.7415 0.7415 0.7530 0.7530 0.4253
0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36428.66067026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02204659
PAW double counting = 34772.28135947 -34102.62618935
entropy T*S EENTRO = -0.02559300
eigenvalues EBANDS = -2581.53492789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39605477 eV
energy without entropy = -444.37046177 energy(sigma->0) = -444.38752377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1690893E-01 (-0.1415502E-02)
number of electron 325.9999930 magnetization
augmentation part 9.1533375 magnetization
Broyden mixing:
rms(total) = 0.30539E-01 rms(broyden)= 0.29504E-01
rms(prec ) = 0.31201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
2.5512 2.0884 1.5802 1.5802 0.9765 0.9765 0.7765 0.7765 0.7170 0.7170
0.4253 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36433.93255380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18238930
PAW double counting = 34867.48769784 -34197.86571843
entropy T*S EENTRO = -0.01939562
eigenvalues EBANDS = -2576.41330264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41296370 eV
energy without entropy = -444.39356807 energy(sigma->0) = -444.40649849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6780776E-02 (-0.3487749E-03)
number of electron 325.9999930 magnetization
augmentation part 9.1607917 magnetization
Broyden mixing:
rms(total) = 0.44612E-01 rms(broyden)= 0.44393E-01
rms(prec ) = 0.49073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
2.5552 2.1474 1.5409 1.5409 1.0489 1.0489 0.8086 0.8086 0.6675 0.6675
0.5946 0.4254 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36436.28076388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21567713
PAW double counting = 34889.56863140 -34219.95855807
entropy T*S EENTRO = -0.01870685
eigenvalues EBANDS = -2574.09394387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41974447 eV
energy without entropy = -444.40103763 energy(sigma->0) = -444.41350886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1129720E-02 (-0.1238733E-03)
number of electron 325.9999930 magnetization
augmentation part 9.1518882 magnetization
Broyden mixing:
rms(total) = 0.18822E-01 rms(broyden)= 0.18756E-01
rms(prec ) = 0.20984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
2.6464 1.9805 1.9805 1.3065 1.3065 0.9015 0.9015 0.9332 0.9332 0.7313
0.7313 0.6348 0.4254 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36436.98426986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23899615
PAW double counting = 34899.79202984 -34230.19319187
entropy T*S EENTRO = -0.01919885
eigenvalues EBANDS = -2573.40089983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41861475 eV
energy without entropy = -444.39941590 energy(sigma->0) = -444.41221513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7802130E-03 (-0.4909200E-04)
number of electron 325.9999929 magnetization
augmentation part 9.1428066 magnetization
Broyden mixing:
rms(total) = 0.58208E-02 rms(broyden)= 0.55173E-02
rms(prec ) = 0.63095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
2.8974 2.4419 1.7429 1.7429 1.3645 1.3645 0.9639 0.9639 0.7824 0.7824
0.7369 0.7369 0.6108 0.4254 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36437.77849242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27003855
PAW double counting = 34913.03791764 -34243.45077768
entropy T*S EENTRO = -0.02043878
eigenvalues EBANDS = -2572.62556195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41939496 eV
energy without entropy = -444.39895619 energy(sigma->0) = -444.41258204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2111917E-02 (-0.4094306E-04)
number of electron 325.9999930 magnetization
augmentation part 9.1534862 magnetization
Broyden mixing:
rms(total) = 0.25230E-01 rms(broyden)= 0.25144E-01
rms(prec ) = 0.28136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
2.4171 2.2108 2.2108 1.7221 1.4767 1.4767 1.0620 0.9309 0.9309 0.7674
0.7674 0.6977 0.6977 0.6230 0.4254 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36439.11642654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27228823
PAW double counting = 34898.59301936 -34229.00233414
entropy T*S EENTRO = -0.01885574
eigenvalues EBANDS = -2571.29711771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42150688 eV
energy without entropy = -444.40265114 energy(sigma->0) = -444.41522164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7396410E-03 (-0.1570992E-04)
number of electron 325.9999929 magnetization
augmentation part 9.1439151 magnetization
Broyden mixing:
rms(total) = 0.39205E-02 rms(broyden)= 0.33967E-02
rms(prec ) = 0.40281E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
2.7601 2.2374 2.0467 2.0467 1.3896 1.3896 1.1685 1.0757 1.0757 0.7811
0.7811 0.3338 0.4254 0.6916 0.6916 0.6555 0.6555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36439.00730163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27594669
PAW double counting = 34898.74121936 -34229.15331750
entropy T*S EENTRO = -0.02036664
eigenvalues EBANDS = -2571.40486719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42076724 eV
energy without entropy = -444.40040060 energy(sigma->0) = -444.41397836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8904696E-03 (-0.2295371E-04)
number of electron 325.9999929 magnetization
augmentation part 9.1431055 magnetization
Broyden mixing:
rms(total) = 0.20411E-02 rms(broyden)= 0.19487E-02
rms(prec ) = 0.23410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
2.9467 2.3332 1.8996 1.8996 1.4277 1.4277 1.2333 1.0132 1.0132 0.7685
0.7685 0.3338 0.4254 0.6697 0.6697 0.7136 0.7136 0.6072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36439.46629370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28068630
PAW double counting = 34899.79892171 -34230.21236543
entropy T*S EENTRO = -0.02057342
eigenvalues EBANDS = -2570.94995284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42165771 eV
energy without entropy = -444.40108429 energy(sigma->0) = -444.41479990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.3432815E-03 (-0.4271993E-05)
number of electron 325.9999929 magnetization
augmentation part 9.1426179 magnetization
Broyden mixing:
rms(total) = 0.21527E-02 rms(broyden)= 0.21447E-02
rms(prec ) = 0.24550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
2.8042 2.6266 1.8362 1.8362 1.6154 1.6154 1.1161 1.1161 1.0735 1.0103
1.0103 0.7869 0.7869 0.3338 0.4254 0.7078 0.7078 0.6926 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36439.83265746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28520311
PAW double counting = 34902.54411816 -34232.95865450
entropy T*S EENTRO = -0.02059565
eigenvalues EBANDS = -2570.58733430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42200099 eV
energy without entropy = -444.40140534 energy(sigma->0) = -444.41513577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.4075390E-03 (-0.4539853E-05)
number of electron 325.9999929 magnetization
augmentation part 9.1425740 magnetization
Broyden mixing:
rms(total) = 0.12168E-02 rms(broyden)= 0.12148E-02
rms(prec ) = 0.14199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
4.7350 2.6182 2.0248 2.0248 1.9374 1.3407 1.3407 1.0569 1.0569 1.0266
0.9641 0.9641 0.7783 0.7783 0.3338 0.4254 0.6940 0.6940 0.6509 0.6509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36440.25339328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28593850
PAW double counting = 34902.57176119 -34232.98492389
entropy T*S EENTRO = -0.02063436
eigenvalues EBANDS = -2570.16907636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42240853 eV
energy without entropy = -444.40177417 energy(sigma->0) = -444.41553041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2833660E-03 (-0.3967240E-05)
number of electron 325.9999929 magnetization
augmentation part 9.1427613 magnetization
Broyden mixing:
rms(total) = 0.81058E-03 rms(broyden)= 0.80892E-03
rms(prec ) = 0.86983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
4.9897 2.6053 2.0460 2.0460 2.0955 1.3720 1.3720 1.1305 1.1305 1.0184
1.0184 1.0740 0.7794 0.7794 0.3338 0.4254 0.6986 0.6986 0.7668 0.6600
0.6746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36440.72035137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28974260
PAW double counting = 34903.39267028 -34233.80630520
entropy T*S EENTRO = -0.02060476
eigenvalues EBANDS = -2569.70576311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42269190 eV
energy without entropy = -444.40208714 energy(sigma->0) = -444.41582364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.3909773E-04 (-0.6797435E-06)
number of electron 325.9999929 magnetization
augmentation part 9.1431473 magnetization
Broyden mixing:
rms(total) = 0.86050E-03 rms(broyden)= 0.85690E-03
rms(prec ) = 0.95560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
5.3184 2.4162 2.4162 2.0857 2.0857 1.4940 1.4940 1.1474 1.1474 1.0760
1.0760 1.0961 0.3338 0.4254 0.7775 0.7775 0.8055 0.8055 0.7004 0.7004
0.6617 0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36440.76247183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28877475
PAW double counting = 34902.27295898 -34232.68623714
entropy T*S EENTRO = -0.02056440
eigenvalues EBANDS = -2569.66311102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42273099 eV
energy without entropy = -444.40216660 energy(sigma->0) = -444.41587620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2750915E-04 (-0.2491391E-06)
number of electron 325.9999929 magnetization
augmentation part 9.1430622 magnetization
Broyden mixing:
rms(total) = 0.48416E-03 rms(broyden)= 0.48364E-03
rms(prec ) = 0.55139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
6.3324 2.8154 2.8154 2.3800 1.9390 1.9390 1.3743 1.3743 1.1558 1.1558
1.0473 1.0473 0.7786 0.7786 0.3338 0.4254 0.9296 0.9296 0.6999 0.6999
0.8286 0.6661 0.6661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36440.81747438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28927980
PAW double counting = 34901.81195365 -34232.22525889
entropy T*S EENTRO = -0.02059850
eigenvalues EBANDS = -2569.60857985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42275850 eV
energy without entropy = -444.40216001 energy(sigma->0) = -444.41589234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3460089E-04 (-0.4028519E-06)
number of electron 325.9999929 magnetization
augmentation part 9.1430272 magnetization
Broyden mixing:
rms(total) = 0.37104E-03 rms(broyden)= 0.37054E-03
rms(prec ) = 0.41452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
6.7453 2.8015 2.8015 1.9217 1.9217 2.0472 1.4224 1.4224 1.0853 1.0853
1.0902 1.0902 0.3338 0.4254 0.7791 0.7791 0.9651 0.9651 0.6991 0.6991
0.8572 0.8572 0.6620 0.6620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36440.87227796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28857388
PAW double counting = 34900.98662713 -34231.39934919
entropy T*S EENTRO = -0.02060423
eigenvalues EBANDS = -2569.55368240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42279310 eV
energy without entropy = -444.40218888 energy(sigma->0) = -444.41592503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2138462E-05 (-0.5505263E-07)
number of electron 325.9999929 magnetization
augmentation part 9.1430272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21724.26604546
-Hartree energ DENC = -36440.87246434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28838797
PAW double counting = 34901.03585687 -34231.44847714
entropy T*S EENTRO = -0.02062476
eigenvalues EBANDS = -2569.55339350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42279524 eV
energy without entropy = -444.40217049 energy(sigma->0) = -444.41592032
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.5839 2 -89.6324 3 -89.5844 4 -89.5971 5 -89.7238
6 -89.7442 7 -89.4570 8 -89.9281 9 -89.4628 10 -89.9206
11 -90.5381 12 -89.5576 13 -89.5982 14 -89.5592 15 -89.6369
16 -89.7219 17 -89.7239 18 -89.5726 19 -89.9194 20 -89.5761
21 -89.9284 22 -89.5815 23 -89.6393 24 -89.5827 25 -89.5970
26 -89.8706 27 -89.6988 28 -89.4386 29 -89.9295 30 -89.4437
31 -89.9196 32 -89.5606 33 -89.5973 34 -89.5614 35 -89.6424
36 -89.6816 37 -89.8566 38 -89.6000 39 -89.9190 40 -89.6009
41 -89.9279 42 -90.5264 43 -76.5678 44 -76.5935 45 -76.7212
46 -76.7261 47 -76.5224 48 -76.3252 49 -76.7260 50 -76.7226
51 -76.3077 52 -76.5396 53 -76.7195 54 -76.7238 55 -76.5528
56 -76.5508 57 -76.7253 58 -76.7201 59 -39.8100 60 -40.0274
61 -40.0599 62 -39.7489 63 -40.2146 64 -40.0579 65 -40.0310
66 -40.1942 67 -39.7219 68 -40.0314 69 -40.0584 70 -39.7138
71 -40.0598 72 -40.0278 73 -38.6206 74 -68.4486 75 -80.9076
76 -80.5934 77 -80.5935 78 -80.9510 79 -79.9983 80 -79.7584
E-fermi : -0.5402 XC(G=0): -5.5694 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2514 2.00000
2 -25.2133 2.00000
3 -24.6311 2.00000
4 -24.6175 2.00000
5 -24.1873 2.00000
6 -21.4620 2.00000
7 -21.4189 2.00000
8 -21.3552 2.00000
9 -20.9346 2.00000
10 -20.9305 2.00000
11 -20.9299 2.00000
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13 -20.9249 2.00000
14 -20.7907 2.00000
15 -20.7534 2.00000
16 -20.7066 2.00000
17 -20.6163 2.00000
18 -20.5832 2.00000
19 -20.5491 2.00000
20 -20.4895 2.00000
21 -20.4282 2.00000
22 -20.2146 2.00000
23 -16.4777 2.00000
24 -12.1090 2.00000
25 -11.4426 2.00000
26 -11.1192 2.00000
27 -11.0342 2.00000
28 -10.7347 2.00000
29 -10.7200 2.00000
30 -10.4857 2.00000
31 -10.4158 2.00000
32 -10.2177 2.00000
33 -10.1916 2.00000
34 -10.0834 2.00000
35 -10.0665 2.00000
36 -9.9786 2.00000
37 -9.9753 2.00000
38 -9.8372 2.00000
39 -9.8046 2.00000
40 -9.7874 2.00000
41 -9.5086 2.00000
42 -9.4688 2.00000
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44 -9.3768 2.00000
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48 -8.9054 2.00000
49 -8.8335 2.00000
50 -8.6810 2.00000
51 -8.6211 2.00000
52 -8.4909 2.00000
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54 -8.2417 2.00000
55 -8.1464 2.00000
56 -8.0313 2.00000
57 -7.9207 2.00000
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59 -7.5902 2.00000
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62 -7.4390 2.00000
63 -7.3750 2.00000
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65 -7.1143 2.00000
66 -7.0453 2.00000
67 -6.9830 2.00000
68 -6.8803 2.00000
69 -6.8778 2.00000
70 -6.7886 2.00000
71 -6.7284 2.00000
72 -6.6668 2.00000
73 -6.5989 2.00000
74 -6.5866 2.00000
75 -6.5723 2.00000
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77 -6.4432 2.00000
78 -6.3422 2.00000
79 -6.1690 2.00000
80 -6.0962 2.00000
81 -6.0353 2.00000
82 -5.9245 2.00000
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84 -5.7762 2.00000
85 -5.6057 2.00000
86 -5.5752 2.00000
87 -5.5143 2.00000
88 -5.4927 2.00000
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91 -5.3208 2.00000
92 -5.2296 2.00000
93 -5.2013 2.00000
94 -5.1499 2.00000
95 -5.0518 2.00000
96 -4.9194 2.00000
97 -4.9098 2.00000
98 -4.8248 2.00000
99 -4.7634 2.00000
100 -4.7490 2.00000
101 -4.7472 2.00000
102 -4.7318 2.00000
103 -4.5831 2.00000
104 -4.5585 2.00000
105 -4.5012 2.00000
106 -4.4553 2.00000
107 -4.4407 2.00000
108 -4.4149 2.00000
109 -4.4075 2.00000
110 -4.3795 2.00000
111 -4.3391 2.00000
112 -4.3130 2.00000
113 -4.3098 2.00000
114 -4.2688 2.00000
115 -4.2176 2.00000
116 -4.1852 2.00000
117 -4.1531 2.00000
118 -4.1502 2.00000
119 -4.0864 2.00000
120 -3.9702 2.00000
121 -3.9353 2.00000
122 -3.9118 2.00000
123 -3.8441 2.00000
124 -3.8411 2.00000
125 -3.7627 2.00000
126 -3.5359 2.00000
127 -3.4882 2.00000
128 -3.4689 2.00000
129 -3.4600 2.00000
130 -3.3760 2.00000
131 -3.3105 2.00000
132 -3.2812 2.00000
133 -3.2293 2.00000
134 -3.2115 2.00000
135 -3.1980 2.00000
136 -2.9435 2.00000
137 -2.9056 2.00000
138 -2.5422 2.00000
139 -2.4233 2.00000
140 -2.3943 2.00000
141 -2.3150 2.00000
142 -2.3103 2.00000
143 -2.2147 2.00000
144 -2.1781 2.00000
145 -2.0889 2.00000
146 -2.0793 2.00000
147 -2.0631 2.00000
148 -2.0440 2.00000
149 -1.9999 2.00000
150 -1.9911 2.00000
151 -1.9686 2.00000
152 -1.9129 2.00000
153 -1.8594 2.00000
154 -1.8362 2.00000
155 -1.7120 2.00000
156 -1.6939 2.00000
157 -1.5498 2.00000
158 -1.5366 2.00000
159 -1.4126 2.00000
160 -1.1977 2.00003
161 -1.0095 2.00447
162 -0.7417 2.05184
163 -0.4655 0.41447
164 -0.4247 0.18084
165 0.5551 -0.00000
166 0.8805 -0.00000
167 0.8859 -0.00000
168 0.9481 -0.00000
169 0.9531 -0.00000
170 0.9573 -0.00000
171 1.1267 -0.00000
172 1.1556 -0.00000
173 1.1821 -0.00000
174 1.2425 -0.00000
175 1.2913 -0.00000
176 1.4576 -0.00000
177 1.4722 -0.00000
178 1.6207 -0.00000
179 1.7696 -0.00000
180 1.8099 -0.00000
181 1.9397 -0.00000
182 1.9425 -0.00000
183 2.3137 -0.00000
184 2.3199 -0.00000
185 2.3962 -0.00000
186 2.4718 -0.00000
187 2.4780 -0.00000
188 2.5130 -0.00000
189 2.6403 -0.00000
190 2.6903 -0.00000
191 2.6993 -0.00000
192 2.7330 -0.00000
193 2.7643 -0.00000
194 2.7738 -0.00000
195 2.7859 -0.00000
196 3.0579 -0.00000
197 3.0662 -0.00000
198 3.1379 -0.00000
199 3.2234 -0.00000
200 3.4111 -0.00000
201 3.4183 -0.00000
202 3.4237 -0.00000
203 3.4506 -0.00000
204 3.4535 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2480 2.00000
2 -25.2154 2.00000
3 -24.6306 2.00000
4 -24.6170 2.00000
5 -24.1865 2.00000
6 -21.3044 2.00000
7 -21.3031 2.00000
8 -21.2715 2.00000
9 -21.2701 2.00000
10 -21.1926 2.00000
11 -21.1734 2.00000
12 -20.9342 2.00000
13 -20.6940 2.00000
14 -20.6418 2.00000
15 -20.6101 2.00000
16 -20.6088 2.00000
17 -20.5735 2.00000
18 -20.5698 2.00000
19 -20.5681 2.00000
20 -20.5477 2.00000
21 -20.3893 2.00000
22 -20.3541 2.00000
23 -16.4772 2.00000
24 -11.5859 2.00000
25 -11.5722 2.00000
26 -10.9939 2.00000
27 -10.9438 2.00000
28 -10.7801 2.00000
29 -10.6874 2.00000
30 -10.5836 2.00000
31 -10.5655 2.00000
32 -10.5388 2.00000
33 -10.4027 2.00000
34 -10.3393 2.00000
35 -10.2629 2.00000
36 -10.1257 2.00000
37 -10.0639 2.00000
38 -10.0312 2.00000
39 -9.9921 2.00000
40 -9.5949 2.00000
41 -9.5679 2.00000
42 -9.4295 2.00000
43 -9.3721 2.00000
44 -9.3013 2.00000
45 -9.2410 2.00000
46 -9.1400 2.00000
47 -9.1375 2.00000
48 -9.0953 2.00000
49 -9.0595 2.00000
50 -8.5826 2.00000
51 -8.4615 2.00000
52 -8.4057 2.00000
53 -8.2048 2.00000
54 -8.2005 2.00000
55 -8.1193 2.00000
56 -8.0507 2.00000
57 -7.9798 2.00000
58 -7.8211 2.00000
59 -7.6108 2.00000
60 -7.3575 2.00000
61 -7.3266 2.00000
62 -7.2753 2.00000
63 -7.2683 2.00000
64 -7.1783 2.00000
65 -7.1482 2.00000
66 -7.1216 2.00000
67 -6.9952 2.00000
68 -6.9017 2.00000
69 -6.8762 2.00000
70 -6.6222 2.00000
71 -6.5891 2.00000
72 -6.5125 2.00000
73 -6.4246 2.00000
74 -6.4007 2.00000
75 -6.2946 2.00000
76 -6.1520 2.00000
77 -5.9640 2.00000
78 -5.8400 2.00000
79 -5.8083 2.00000
80 -5.7873 2.00000
81 -5.7484 2.00000
82 -5.7314 2.00000
83 -5.6491 2.00000
84 -5.6385 2.00000
85 -5.5995 2.00000
86 -5.5011 2.00000
87 -5.4372 2.00000
88 -5.4132 2.00000
89 -5.2472 2.00000
90 -5.2138 2.00000
91 -5.2023 2.00000
92 -5.1816 2.00000
93 -5.1218 2.00000
94 -5.1101 2.00000
95 -5.1008 2.00000
96 -4.9690 2.00000
97 -4.9451 2.00000
98 -4.9219 2.00000
99 -4.8926 2.00000
100 -4.8408 2.00000
101 -4.7775 2.00000
102 -4.7559 2.00000
103 -4.7329 2.00000
104 -4.6939 2.00000
105 -4.6637 2.00000
106 -4.6382 2.00000
107 -4.5658 2.00000
108 -4.5104 2.00000
109 -4.4410 2.00000
110 -4.3773 2.00000
111 -4.3557 2.00000
112 -4.3317 2.00000
113 -4.3109 2.00000
114 -4.2987 2.00000
115 -4.2507 2.00000
116 -4.2112 2.00000
117 -4.2037 2.00000
118 -4.1146 2.00000
119 -4.0900 2.00000
120 -4.0447 2.00000
121 -3.9840 2.00000
122 -3.9612 2.00000
123 -3.8592 2.00000
124 -3.8151 2.00000
125 -3.7326 2.00000
126 -3.7015 2.00000
127 -3.6551 2.00000
128 -3.6465 2.00000
129 -3.5821 2.00000
130 -3.5705 2.00000
131 -3.4506 2.00000
132 -3.4049 2.00000
133 -3.2347 2.00000
134 -3.2021 2.00000
135 -3.1149 2.00000
136 -3.0895 2.00000
137 -3.0149 2.00000
138 -3.0123 2.00000
139 -2.8575 2.00000
140 -2.8394 2.00000
141 -2.8299 2.00000
142 -2.7859 2.00000
143 -2.6721 2.00000
144 -2.6266 2.00000
145 -2.5388 2.00000
146 -2.4693 2.00000
147 -2.4020 2.00000
148 -2.3136 2.00000
149 -2.1612 2.00000
150 -2.0805 2.00000
151 -2.0773 2.00000
152 -1.9809 2.00000
153 -1.9664 2.00000
154 -1.9327 2.00000
155 -1.9205 2.00000
156 -1.7908 2.00000
157 -1.7817 2.00000
158 -1.6996 2.00000
159 -1.6737 2.00000
160 -1.6174 2.00000
161 -1.6029 2.00000
162 -1.4650 2.00000
163 -1.4543 2.00000
164 -0.4642 0.40570
165 0.6193 -0.00000
166 0.6258 -0.00000
167 1.0936 -0.00000
168 1.0950 -0.00000
169 1.7944 -0.00000
170 1.8043 -0.00000
171 1.8544 -0.00000
172 1.8619 -0.00000
173 1.8824 -0.00000
174 1.8890 -0.00000
175 2.0405 -0.00000
176 2.0451 -0.00000
177 2.2386 -0.00000
178 2.2504 -0.00000
179 2.4308 -0.00000
180 2.4422 -0.00000
181 2.5102 -0.00000
182 2.5147 -0.00000
183 2.6104 -0.00000
184 2.6231 -0.00000
185 2.6317 -0.00000
186 2.6469 -0.00000
187 2.6489 -0.00000
188 2.6611 -0.00000
189 2.8501 -0.00000
190 2.8522 -0.00000
191 2.8843 -0.00000
192 2.8948 -0.00000
193 3.0601 -0.00000
194 3.0802 -0.00000
195 3.5846 -0.00000
196 3.5898 -0.00000
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198 3.6698 -0.00000
199 3.7374 -0.00000
200 3.7413 -0.00000
201 3.7542 -0.00000
202 3.7605 -0.00000
203 3.8694 -0.00000
204 3.8799 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2508 2.00000
2 -25.2126 2.00000
3 -24.6308 2.00000
4 -24.6173 2.00000
5 -24.1871 2.00000
6 -21.4451 2.00000
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8 -21.3548 2.00000
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10 -20.9301 2.00000
11 -20.9295 2.00000
12 -20.9256 2.00000
13 -20.9252 2.00000
14 -20.7907 2.00000
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16 -20.7110 2.00000
17 -20.6167 2.00000
18 -20.5823 2.00000
19 -20.5432 2.00000
20 -20.4677 2.00000
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22 -20.2161 2.00000
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25 -11.8309 2.00000
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27 -11.2011 2.00000
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31 -10.1884 2.00000
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105 -4.5395 2.00000
106 -4.5325 2.00000
107 -4.5170 2.00000
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114 -4.2651 2.00000
115 -4.2561 2.00000
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118 -4.1276 2.00000
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120 -4.0500 2.00000
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122 -3.9799 2.00000
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124 -3.7131 2.00000
125 -3.3954 2.00000
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127 -3.3443 2.00000
128 -3.3256 2.00000
129 -3.2129 2.00000
130 -3.2014 2.00000
131 -3.1836 2.00000
132 -3.1773 2.00000
133 -3.1616 2.00000
134 -3.1194 2.00000
135 -2.9084 2.00000
136 -2.8963 2.00000
137 -2.7223 2.00000
138 -2.6980 2.00000
139 -2.5911 2.00000
140 -2.5460 2.00000
141 -2.5267 2.00000
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soft charge-density along one line, spin component 1
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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 144.55666 144.55666 144.55666
Ewald 27731.51709-33120.79228 27113.47569 51.95975 -50.30384 -155.90499
Hartree 32143.39003-26852.94407 31150.45143 46.62044 -51.33342 -97.97430
E(xc) -1327.79086 -1329.44278 -1327.26893 0.03709 0.04226 -0.21322
Local -64117.21872 55694.34783-62496.96766 -108.25720 102.50703 228.76568
n-local 898.55897 907.19627 907.97192 -1.46300 0.10034 -0.11567
augment -27.50519 -17.23727 -25.03807 0.43065 0.15330 5.45727
Kinetic 4551.44025 4555.53146 4512.82262 10.33711 -1.48558 18.49109
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0517838 -18.7841854 -19.9963450 -0.3351548 -0.3199241 -1.4941360
in kB -2.3247183 -14.3089884 -15.2323596 -0.2553066 -0.2437045 -1.1381689
external PRESSURE = -10.6220221 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.404E+02 -.850E+02 0.316E+02 -.455E+02 0.859E+02 -.361E+02 0.514E+01 -.834E+00 0.452E+01 -.466E-04 -.221E-03 -.517E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.806E+00 -.466E+01 -.608E-04 0.140E-03 -.212E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.847E+00 0.470E+01 -.663E-04 0.125E-04 0.346E-05
0.420E+02 -.852E+02 -.289E+02 -.471E+02 0.862E+02 0.334E+02 0.512E+01 -.103E+01 -.449E+01 -.699E-04 -.186E-03 0.782E-04
0.443E+02 -.117E+03 -.169E+02 -.504E+02 0.123E+03 0.166E+02 0.602E+01 -.546E+01 0.308E+00 -.137E-03 -.111E-03 -.960E-05
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.826E+00 -.470E+01 -.704E-04 0.476E-05 -.597E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 -.642E-04 0.132E-03 0.766E-04
-.426E+02 -.116E+03 0.177E+02 0.486E+02 0.121E+03 -.175E+02 -.601E+01 -.548E+01 -.191E+00 0.126E-03 -.115E-03 0.285E-04
0.382E+02 -.818E+02 0.300E+02 -.433E+02 0.827E+02 -.344E+02 0.517E+01 -.923E+00 0.439E+01 -.794E-04 -.162E-03 -.679E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 -.571E-04 0.137E-03 -.199E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.837E+00 0.471E+01 -.673E-04 0.120E-04 0.413E-05
0.348E+02 -.845E+02 -.330E+02 -.398E+02 0.854E+02 0.374E+02 0.504E+01 -.915E+00 -.443E+01 -.618E-04 -.190E-03 0.108E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 -.723E-04 0.335E-05 -.621E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 -.649E-04 0.131E-03 0.762E-04
0.986E+01 -.140E+03 -.788E+01 -.104E+02 0.147E+03 0.829E+01 0.495E+00 -.667E+01 -.407E+00 0.645E-04 -.235E-03 -.481E-05
0.834E+01 -.488E+03 -.771E+01 -.820E+01 0.485E+03 0.767E+01 -.115E+00 0.299E+01 0.417E-01 0.634E-04 -.256E-03 0.551E-04
-.207E+03 -.746E+03 -.510E+02 0.248E+03 0.759E+03 0.444E+02 -.411E+02 -.132E+02 0.659E+01 -.563E-03 -.134E-02 0.328E-03
-.537E+02 -.772E+03 0.323E+03 0.644E+02 0.791E+03 -.366E+03 -.106E+02 -.187E+02 0.429E+02 0.774E-04 -.100E-02 0.763E-04
0.509E+02 -.779E+03 -.324E+03 -.608E+02 0.797E+03 0.367E+03 0.986E+01 -.184E+02 -.431E+02 0.201E-03 -.737E-03 0.305E-04
0.204E+03 -.744E+03 0.563E+02 -.245E+03 0.757E+03 -.510E+02 0.409E+02 -.127E+02 -.525E+01 0.528E-03 -.164E-02 -.878E-04
0.194E+03 -.699E+03 -.191E+03 -.206E+03 0.705E+03 0.203E+03 0.120E+02 -.569E+01 -.113E+02 0.603E-03 0.125E-02 0.501E-03
-.206E+03 -.678E+03 0.209E+03 0.218E+03 0.681E+03 -.221E+03 -.123E+02 -.280E+01 0.114E+02 0.976E-03 0.140E-02 -.113E-02
-----------------------------------------------------------------------------------------------
-.754E+02 0.829E+00 0.827E+00 0.853E-13 0.000E+00 -.114E-12 0.754E+02 -.836E+00 -.836E+00 -.988E-04 -.228E-01 -.209E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49743 7.76704 0.68750 0.001103 0.004877 -0.000674
6.49880 9.75228 4.82043 -0.002903 0.000017 -0.002307
0.74894 7.76782 2.09400 0.000765 0.002907 0.003719
0.75075 9.69949 3.44711 -0.004197 0.001533 0.003150
6.54018 13.69255 4.71357 -0.000578 0.021047 0.015694
0.79012 13.60429 3.34648 0.000091 -0.008749 -0.007865
6.51080 11.60329 0.70151 0.006204 -0.006071 0.006206
6.47000 5.79629 4.78983 0.001198 0.000013 0.000336
0.75924 11.60547 2.09325 -0.002705 -0.010249 -0.004771
0.72294 5.77974 3.40537 0.000990 -0.000388 0.001139
2.64855 16.64116 5.64720 -0.039370 -0.008120 0.056836
6.49671 7.78347 6.11495 0.002204 0.001824 -0.000100
6.50665 9.70220 10.17651 0.003037 0.006099 -0.000850
0.75059 7.78612 7.51129 0.003182 0.002521 0.003972
0.75833 9.75952 8.80059 -0.000821 -0.003724 0.001036
6.51317 13.59769 10.28153 -0.002311 -0.001770 0.015988
0.75670 13.69227 8.91388 -0.003175 0.018750 -0.002931
6.51165 11.74871 6.10327 -0.002514 -0.004501 -0.005241
6.46963 5.77735 10.21644 0.001100 -0.000088 -0.001363
0.75615 11.75455 7.51279 -0.002073 -0.009396 0.004204
0.72251 5.79658 8.83202 0.001418 0.001809 -0.001334
2.66440 7.76567 0.68810 0.000137 0.000526 -0.000583
2.66896 9.74976 4.81754 0.002277 -0.013135 -0.010771
4.58074 7.76458 2.09192 0.001900 0.004821 0.003946
4.58553 9.69609 3.44351 0.002546 0.008329 -0.002016
2.72387 13.64698 4.69042 -0.003159 0.038321 0.026044
4.63996 13.59721 3.32901 -0.005129 0.001043 0.003500
2.67172 11.59617 0.71158 0.002381 -0.006740 0.006874
2.63968 5.79463 4.78945 0.001395 0.000571 -0.000607
4.59695 11.59901 2.08340 0.005195 -0.004413 -0.008261
4.55490 5.77728 3.40343 0.001488 0.001827 0.002470
2.66686 7.78217 6.11430 -0.000881 -0.003206 0.000508
2.67047 9.70080 10.17915 -0.000946 0.000402 0.000751
4.58175 7.78577 7.51357 0.001089 -0.003575 -0.002730
4.58826 9.75582 8.80658 0.002179 -0.006994 0.004788
2.66169 13.58762 10.29743 0.010588 0.004486 0.006257
4.57422 13.64316 8.93954 0.008181 0.036101 -0.025101
2.67455 11.73632 6.11132 0.001785 -0.012460 -0.003336
2.63709 5.77610 10.21745 0.000890 -0.000403 -0.000673
4.59411 11.74004 7.50644 0.002132 -0.007818 0.008162
4.55344 5.79645 8.83327 0.000842 -0.000663 -0.000673
4.62673 16.66106 8.03197 -0.027652 -0.008890 -0.023070
2.77965 15.02025 5.61480 0.005092 -0.013245 -0.028678
0.85376 14.93164 2.30863 -0.004797 -0.005455 0.004167
2.55581 4.49928 5.86908 0.001759 0.003977 -0.000918
0.63845 4.47148 2.34103 0.001375 0.003127 0.001173
2.76614 14.90728 0.49998 -0.003617 -0.005052 0.003303
0.85957 15.10248 8.04553 -0.056493 0.012888 0.012450
2.55384 4.46848 0.44516 0.001656 0.001688 -0.001910
0.63992 4.50456 7.74818 0.001845 0.002300 0.001160
6.45921 15.08717 5.60912 -0.019882 -0.033144 -0.015886
4.70211 14.91450 2.28335 0.001543 -0.000931 0.003107
6.38675 4.50235 5.87110 0.001550 0.001592 -0.001881
4.47109 4.46815 2.34015 0.000886 0.002851 0.001313
6.60434 14.92401 0.48051 -0.002965 0.003248 0.001445
4.53604 15.03802 8.05072 -0.008013 -0.022699 0.022801
6.38712 4.47032 0.44479 0.001211 0.002383 -0.001709
4.47099 4.50501 7.74899 0.001646 0.000630 0.001080
0.08912 15.01944 1.65501 -0.002239 0.009573 -0.001107
7.14770 4.41982 6.52317 0.002439 -0.001731 -0.000381
1.39707 4.38405 1.68874 0.002450 -0.000486 -0.000726
2.00275 15.02296 1.15017 0.002094 0.003155 -0.001030
0.11531 15.73848 8.02587 0.012015 -0.023408 0.004949
7.14518 4.38568 1.09830 0.002137 -0.001234 -0.000114
1.40120 4.42034 7.09689 0.002208 -0.000920 -0.000202
7.20147 15.72512 5.61347 0.013816 0.020114 -0.009815
3.92651 15.01493 1.64308 0.001178 0.005887 0.003137
3.31617 4.41641 6.52158 0.002835 0.000203 0.000225
5.22930 4.38218 1.68720 0.002224 -0.000785 -0.000597
5.83823 15.02491 1.13486 0.004892 0.001279 -0.011186
3.31264 4.38223 1.09746 0.002488 -0.000744 0.000384
5.23234 4.42206 7.09752 0.002802 -0.001835 -0.000814
3.50861 18.35935 6.93855 -0.015228 -0.047413 0.006367
3.58771 17.32118 6.87451 0.022005 0.012005 0.003256
6.18566 17.02382 7.81852 0.012243 -0.009269 -0.022409
2.99377 17.22914 4.20521 0.055312 0.006153 -0.047781
4.30857 17.24944 9.48128 -0.010831 -0.011020 0.042828
1.07673 16.98157 5.81363 -0.038751 -0.015981 -0.009049
3.24698 20.09656 7.21808 0.033071 0.004034 -0.034080
4.43654 20.15129 6.11162 0.000157 0.061799 0.006804
-----------------------------------------------------------------------------------
total drift: -0.044002 -0.029747 -0.010112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4227952429 eV
energy without entropy= -444.4021704854 energy(sigma->0) = -444.41592032
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.723 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.925 0.162 1.792
6 0.709 0.928 0.151 1.788
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.485 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.929 0.151 1.789
17 0.705 0.925 0.162 1.792
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.164 1.786
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.931 0.152 1.792
37 0.704 0.919 0.165 1.788
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.955 0.486 2.069
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.245 2.939 0.010 4.194
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.230
78 1.472 3.755 0.005 5.231
79 1.503 3.555 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.39 5.00 177.22
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 782.046
User time (sec): 780.346
System time (sec): 1.700
Elapsed time (sec): 782.218
Maximum memory used (kb): 1588912.
Average memory used (kb): N/A
Minor page faults: 168966
Major page faults: 0
Voluntary context switches: 8626