iterations/neb0_image02_iter15_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 11:22:52
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 2.35 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 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 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 0.344 0.658 0.523- 76 1.58 78 1.62 43 1.65 74 1.68
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.36
17 0.098 0.540 0.824- 48 1.67 16 2.34 36 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 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- 15 2.37 18 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 0.349 0.385 0.444- 32 2.35 25 2.36 4 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 0.599 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 2.36 6 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.597 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 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 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.741- 77 1.59 75 1.61 56 1.63 74 1.67
43 0.359 0.593 0.520- 11 1.65 26 1.66
44 0.112 0.589 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 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 0.116 0.597 0.747- 63 0.96 17 1.67
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.742- 42 1.63 37 1.65
57 0.834 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 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.027 0.623 0.734- 48 0.96
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 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 0.456 0.727 0.640- 74 1.07
74 0.468 0.684 0.635- 73 1.07 42 1.67 11 1.68
75 0.805 0.673 0.721- 42 1.61
76 0.377 0.680 0.388- 11 1.58
77 0.559 0.681 0.876- 42 1.59
78 0.138 0.669 0.545- 11 1.62
79 0.428 0.793 0.664- 80 1.69
80 0.571 0.778 0.551- 79 1.69
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)
0.848050060 0.306856870 0.063201080
0.848395840 0.385072060 0.444711680
0.097904640 0.306834360 0.193133680
0.098248350 0.383023880 0.317944750
0.854842320 0.541008590 0.435408770
0.103280610 0.537200220 0.307850250
0.848789570 0.458109430 0.065322570
0.844418490 0.229031590 0.442061890
0.099096660 0.458189290 0.192977840
0.094426060 0.228363040 0.314141320
0.344397060 0.658096020 0.522559910
0.848101870 0.307474750 0.564305550
0.849138260 0.383304120 0.939037200
0.098093680 0.307729400 0.693493310
0.099181160 0.385736440 0.812044770
0.849270600 0.536752150 0.949492610
0.098044180 0.540304240 0.823828400
0.849941290 0.463931330 0.562392630
0.844450920 0.228281230 0.942769490
0.099005170 0.464212890 0.692614620
0.094463540 0.229122930 0.814954000
0.347881040 0.306827210 0.063254090
0.348692490 0.384741510 0.444282960
0.597970350 0.306807130 0.192941060
0.598800330 0.383003810 0.317667370
0.354538580 0.539225860 0.433481830
0.605634130 0.537662800 0.307925650
0.349622570 0.458016840 0.066045010
0.344523830 0.228881830 0.441994990
0.599907450 0.458462330 0.193769880
0.594484630 0.228328440 0.313951760
0.347995990 0.307276720 0.564322050
0.348906600 0.383302410 0.939294620
0.598075620 0.307599980 0.693372750
0.599036610 0.385443170 0.812386050
0.348595460 0.536568610 0.950518700
0.597472040 0.539599920 0.823584670
0.349552180 0.463192120 0.563206300
0.344326240 0.228258520 0.942847580
0.599890150 0.463823360 0.692420500
0.594387570 0.229051280 0.815018000
0.602295240 0.659235690 0.740999500
0.359229260 0.593285950 0.519925280
0.111738220 0.589483900 0.212286510
0.333533240 0.177698230 0.541408740
0.083352100 0.176711200 0.216025080
0.361128250 0.588670840 0.046087990
0.115616980 0.597395320 0.746998980
0.333381950 0.176660340 0.041104850
0.083589360 0.178192040 0.714819080
0.846835680 0.595183080 0.520678060
0.614197300 0.589106100 0.210153380
0.833487830 0.177922410 0.541680400
0.583594320 0.176658730 0.215879220
0.862246390 0.589197900 0.044185480
0.591781100 0.594857130 0.742299530
0.833597610 0.176700850 0.041077620
0.583473150 0.178112200 0.714922870
0.011968690 0.593290130 0.151990640
0.932749860 0.174641370 0.601869380
0.182359380 0.173209730 0.155875970
0.261501410 0.593317570 0.106236170
0.026906810 0.623342540 0.734357300
0.932479360 0.173295630 0.101394130
0.182943750 0.174769190 0.654771580
0.942174560 0.621029500 0.521139970
0.512891520 0.593268190 0.151027900
0.432669310 0.174402870 0.601665210
0.682502720 0.173197630 0.155613090
0.762266690 0.593284250 0.104733490
0.432411250 0.173191460 0.101261400
0.682804390 0.174780410 0.654812040
0.456381060 0.726504900 0.640182130
0.467511620 0.684467780 0.634908330
0.805167590 0.673249870 0.721330560
0.377196440 0.679919740 0.388197240
0.558863680 0.680836660 0.875531480
0.138243170 0.669410110 0.545318750
0.427720050 0.792782750 0.664304280
0.571417150 0.778461450 0.550665560
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)
0.84805006 0.30685687 0.06320108
0.84839584 0.38507206 0.44471168
0.09790464 0.30683436 0.19313368
0.09824835 0.38302388 0.31794475
0.85484232 0.54100859 0.43540877
0.10328061 0.53720022 0.30785025
0.84878957 0.45810943 0.06532257
0.84441849 0.22903159 0.44206189
0.09909666 0.45818929 0.19297784
0.09442606 0.22836304 0.31414132
0.34439706 0.65809602 0.52255991
0.84810187 0.30747475 0.56430555
0.84913826 0.38330412 0.93903720
0.09809368 0.30772940 0.69349331
0.09918116 0.38573644 0.81204477
0.84927060 0.53675215 0.94949261
0.09804418 0.54030424 0.82382840
0.84994129 0.46393133 0.56239263
0.84445092 0.22828123 0.94276949
0.09900517 0.46421289 0.69261462
0.09446354 0.22912293 0.81495400
0.34788104 0.30682721 0.06325409
0.34869249 0.38474151 0.44428296
0.59797035 0.30680713 0.19294106
0.59880033 0.38300381 0.31766737
0.35453858 0.53922586 0.43348183
0.60563413 0.53766280 0.30792565
0.34962257 0.45801684 0.06604501
0.34452383 0.22888183 0.44199499
0.59990745 0.45846233 0.19376988
0.59448463 0.22832844 0.31395176
0.34799599 0.30727672 0.56432205
0.34890660 0.38330241 0.93929462
0.59807562 0.30759998 0.69337275
0.59903661 0.38544317 0.81238605
0.34859546 0.53656861 0.95051870
0.59747204 0.53959992 0.82358467
0.34955218 0.46319212 0.56320630
0.34432624 0.22825852 0.94284758
0.59989015 0.46382336 0.69242050
0.59438757 0.22905128 0.81501800
0.60229524 0.65923569 0.74099950
0.35922926 0.59328595 0.51992528
0.11173822 0.58948390 0.21228651
0.33353324 0.17769823 0.54140874
0.08335210 0.17671120 0.21602508
0.36112825 0.58867084 0.04608799
0.11561698 0.59739532 0.74699898
0.33338195 0.17666034 0.04110485
0.08358936 0.17819204 0.71481908
0.84683568 0.59518308 0.52067806
0.61419730 0.58910610 0.21015338
0.83348783 0.17792241 0.54168040
0.58359432 0.17665873 0.21587922
0.86224639 0.58919790 0.04418548
0.59178110 0.59485713 0.74229953
0.83359761 0.17670085 0.04107762
0.58347315 0.17811220 0.71492287
0.01196869 0.59329013 0.15199064
0.93274986 0.17464137 0.60186938
0.18235938 0.17320973 0.15587597
0.26150141 0.59331757 0.10623617
0.02690681 0.62334254 0.73435730
0.93247936 0.17329563 0.10139413
0.18294375 0.17476919 0.65477158
0.94217456 0.62102950 0.52113997
0.51289152 0.59326819 0.15102790
0.43266931 0.17440287 0.60166521
0.68250272 0.17319763 0.15561309
0.76226669 0.59328425 0.10473349
0.43241125 0.17319146 0.10126140
0.68280439 0.17478041 0.65481204
0.45638106 0.72650490 0.64018213
0.46751162 0.68446778 0.63490833
0.80516759 0.67324987 0.72133056
0.37719644 0.67991974 0.38819724
0.55886368 0.68083666 0.87553148
0.13824317 0.66941011 0.54531875
0.42772005 0.79278275 0.66430428
0.57141715 0.77846145 0.55066556
position of ions in cartesian coordinates (Angst):
6.49869241 7.77151846 0.68492654
6.50134216 9.75241201 4.81945610
0.75025305 7.77094837 2.09303990
0.75288693 9.70053939 3.44564992
6.55074218 13.70169175 4.71863805
0.79144964 13.60524021 3.33625320
6.50435935 11.60217105 0.70791767
6.47086333 5.80049985 4.79073964
0.75938762 11.60419360 2.09135103
0.72359634 5.78356802 3.40443116
2.63914911 16.66707142 5.66311761
6.49908944 7.78716701 6.11552596
6.50703140 9.70763680 10.17659029
0.75170168 7.79361633 7.51556731
0.76003515 9.76923823 8.80034030
6.50804553 13.59389230 10.28989828
0.75132236 13.68385324 8.92804257
6.51318510 11.74961765 6.09479515
6.47111185 5.78149609 10.21703808
0.75868652 11.75674849 7.50604472
0.72388355 5.80281315 8.83186839
2.66584720 7.77076729 0.68550102
2.67206542 9.74404043 4.81480995
4.58230659 7.77025874 2.09095243
4.58866681 9.70003109 3.44264388
2.71686459 13.65654198 4.69775530
4.64103490 13.61695561 3.33707033
2.67919272 11.59982609 0.71574695
2.64012056 5.79670700 4.79001463
4.59715078 11.61110866 2.09993457
4.55559517 5.78269174 3.40237685
2.66672807 7.78215167 6.11570478
2.67370617 9.70759350 10.17938001
4.58311328 7.79033861 7.51426077
4.59047745 9.76181081 8.80403884
2.67132187 13.58924393 10.30101829
4.57848799 13.66601549 8.92540120
2.67865331 11.73089627 6.10361311
2.63860641 5.78092093 10.21788436
4.59701821 11.74688318 7.50394099
4.55485139 5.80099853 8.83256197
4.61544865 16.69593493 8.03040424
2.75280974 15.02567863 5.63456544
0.85626115 14.92938715 2.30060410
2.55589857 4.50042091 5.86738728
0.63873548 4.47542319 2.34111996
2.76736189 14.90879543 0.49946753
0.88598448 15.12975335 8.09542217
2.55473922 4.47413510 0.44546395
0.64055362 4.51292724 7.74668022
6.48938650 15.07372572 5.64272351
4.70665533 14.91981891 2.27748682
6.38710059 4.50609854 5.87033133
4.47214163 4.47409433 2.33953924
6.60748031 14.92214385 0.47884953
4.53487775 15.06547065 8.04449300
6.38794185 4.47516107 0.44516885
4.47121310 4.51090520 7.74780502
0.09171727 15.02578449 1.64716208
7.14775545 4.42300226 6.52261496
1.39743816 4.38674426 1.68926841
2.00391145 15.02647944 1.15130900
0.20618958 15.78689784 7.95842099
7.14568258 4.38891978 1.09883455
1.40191625 4.42623946 7.09592985
7.21997787 15.72831732 5.64772935
3.93033901 15.02522883 1.63672862
3.31558819 4.41696197 6.52040231
5.23008659 4.38643782 1.68641952
5.84132587 15.02563557 1.13502406
3.31361065 4.38628155 1.09739612
5.23239832 4.42652362 7.09636833
3.49729370 18.39960840 6.93782019
3.58258830 17.33496789 6.88066665
6.17007976 17.05086086 7.81724682
2.89049404 17.21978332 4.20699442
4.28262827 17.24300542 9.48836229
1.05937124 16.95361433 5.90976108
3.27766152 20.07817448 7.19923820
4.37882676 19.71547037 5.96770585
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2359
Maximum index for augmentation-charges 4215 (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) : 0.2089460E+04 (-0.1160773E+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 = 22042.44908982
-Hartree energ DENC = -36225.34648056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73992583
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01430436
eigenvalues EBANDS = -537.48400860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.46018374 eV
energy without entropy = 2089.44587938 energy(sigma->0) = 2089.45541562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2231566E+04 (-0.2144313E+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 = 22042.44908982
-Hartree energ DENC = -36225.34648056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73992583
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00575405
eigenvalues EBANDS = -2769.04137641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.10573438 eV
energy without entropy = -142.11148843 energy(sigma->0) = -142.10765240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3206158E+03 (-0.3157335E+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 = 22042.44908982
-Hartree energ DENC = -36225.34648056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73992583
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02610298
eigenvalues EBANDS = -3089.62532334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.72153835 eV
energy without entropy = -462.69543536 energy(sigma->0) = -462.71283735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1342433E+02 (-0.1336732E+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 = 22042.44908982
-Hartree energ DENC = -36225.34648056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73992583
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03100499
eigenvalues EBANDS = -3103.04474941
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.14586642 eV
energy without entropy = -476.11486143 energy(sigma->0) = -476.13553143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4625168E+00 (-0.4621718E+00)
number of electron 325.9999731 magnetization
augmentation part 12.3475550 magnetization
Broyden mixing:
rms(total) = 0.43357E+01 rms(broyden)= 0.43326E+01
rms(prec ) = 0.45395E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36225.34648056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.73992583
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03099052
eigenvalues EBANDS = -3103.50728072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.60838326 eV
energy without entropy = -476.57739274 energy(sigma->0) = -476.59805308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2143510E+02 (-0.1491684E+02)
number of electron 325.9999786 magnetization
augmentation part 7.8833587 magnetization
Broyden mixing:
rms(total) = 0.40817E+01 rms(broyden)= 0.40799E+01
rms(prec ) = 0.44807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5439
0.5439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36613.33905784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.99397009
PAW double counting = 19965.20638926 -19296.80019325
entropy T*S EENTRO = 0.01804632
eigenvalues EBANDS = -2714.58340429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.17328568 eV
energy without entropy = -455.19133200 energy(sigma->0) = -455.17930112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2231727E+01 (-0.4267623E+01)
number of electron 325.9999769 magnetization
augmentation part 9.6213742 magnetization
Broyden mixing:
rms(total) = 0.21973E+01 rms(broyden)= 0.21948E+01
rms(prec ) = 0.23376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
1.1617 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36652.87568233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41682184
PAW double counting = 23614.48368452 -22944.04632175
entropy T*S EENTRO = -0.02172752
eigenvalues EBANDS = -2673.22929771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.94155893 eV
energy without entropy = -452.91983140 energy(sigma->0) = -452.93431642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6929794E+01 (-0.9494433E+00)
number of electron 325.9999771 magnetization
augmentation part 9.6705928 magnetization
Broyden mixing:
rms(total) = 0.13233E+01 rms(broyden)= 0.13232E+01
rms(prec ) = 0.14647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
0.4063 0.9464 2.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36699.75992535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28125317
PAW double counting = 29113.92692178 -28444.45955586
entropy T*S EENTRO = -0.01842137
eigenvalues EBANDS = -2623.31300106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01176467 eV
energy without entropy = -445.99334330 energy(sigma->0) = -446.00562421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1985207E+01 (-0.2971171E+01)
number of electron 325.9999810 magnetization
augmentation part 8.2936434 magnetization
Broyden mixing:
rms(total) = 0.18662E+01 rms(broyden)= 0.18603E+01
rms(prec ) = 0.20715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
1.9492 0.9907 0.3523 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36725.58406598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92979772
PAW double counting = 35042.60266144 -34374.41285961
entropy T*S EENTRO = -0.09531214
eigenvalues EBANDS = -2604.76815730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.99697185 eV
energy without entropy = -447.90165971 energy(sigma->0) = -447.96520114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2016919E+01 (-0.1328327E+01)
number of electron 325.9999810 magnetization
augmentation part 8.8512674 magnetization
Broyden mixing:
rms(total) = 0.10358E+01 rms(broyden)= 0.10325E+01
rms(prec ) = 0.10785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7735
1.9628 0.9799 0.3865 0.2691 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36730.86379793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25378180
PAW double counting = 34835.29085116 -34166.59785091
entropy T*S EENTRO = 0.01191413
eigenvalues EBANDS = -2597.40591537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98005309 eV
energy without entropy = -445.99196722 energy(sigma->0) = -445.98402447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1246004E+00 (-0.2497566E-01)
number of electron 325.9999810 magnetization
augmentation part 8.9228490 magnetization
Broyden mixing:
rms(total) = 0.96774E+00 rms(broyden)= 0.96756E+00
rms(prec ) = 0.10065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
1.9599 0.9522 0.4753 0.4753 0.3767 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36730.16641781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.38846825
PAW double counting = 34848.70642775 -34179.97820580
entropy T*S EENTRO = 0.04065734
eigenvalues EBANDS = -2598.17734649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85545273 eV
energy without entropy = -445.89611007 energy(sigma->0) = -445.86900518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.7647967E-02 (-0.2263740E-02)
number of electron 325.9999810 magnetization
augmentation part 8.8626971 magnetization
Broyden mixing:
rms(total) = 0.97212E+00 rms(broyden)= 0.97212E+00
rms(prec ) = 0.10206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
1.4005 1.4005 1.5661 1.1771 0.4257 0.4779 0.4779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36730.29690637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58656158
PAW double counting = 34776.31643218 -34107.62046232
entropy T*S EENTRO = 0.02716948
eigenvalues EBANDS = -2598.20685928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86310070 eV
energy without entropy = -445.89027018 energy(sigma->0) = -445.87215719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4533752E-01 (-0.1079082E+00)
number of electron 325.9999809 magnetization
augmentation part 8.6750385 magnetization
Broyden mixing:
rms(total) = 0.94738E+00 rms(broyden)= 0.94631E+00
rms(prec ) = 0.10584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
2.6127 2.6127 0.8041 0.8041 0.6077 0.6077 0.4525 0.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36719.21490748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32124293
PAW double counting = 33709.93120498 -33041.00803011
entropy T*S EENTRO = -0.05561255
eigenvalues EBANDS = -2610.12262497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81776318 eV
energy without entropy = -445.76215063 energy(sigma->0) = -445.79922566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1101189E+00 (-0.1027040E+00)
number of electron 325.9999818 magnetization
augmentation part 8.5278558 magnetization
Broyden mixing:
rms(total) = 0.11965E+01 rms(broyden)= 0.11952E+01
rms(prec ) = 0.13536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
2.4535 2.4535 0.6422 0.6422 0.8166 0.8166 0.4295 0.4295 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36711.70877208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05417423
PAW double counting = 33256.78068461 -32587.54116242
entropy T*S EENTRO = -0.07566148
eigenvalues EBANDS = -2618.54787121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70764432 eV
energy without entropy = -445.63198284 energy(sigma->0) = -445.68242382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6121329E+00 (-0.9399038E-01)
number of electron 325.9999810 magnetization
augmentation part 8.8465107 magnetization
Broyden mixing:
rms(total) = 0.50975E+00 rms(broyden)= 0.50512E+00
rms(prec ) = 0.56616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9403
2.2530 2.2530 0.9301 0.9301 0.6999 0.6999 0.4729 0.4729 0.4174 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36716.82172178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89719339
PAW double counting = 33604.42204536 -32935.09244530
entropy T*S EENTRO = 0.02335861
eigenvalues EBANDS = -2612.85490578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09551146 eV
energy without entropy = -445.11887007 energy(sigma->0) = -445.10329766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4968174E-01 (-0.8412299E-02)
number of electron 325.9999809 magnetization
augmentation part 8.8720477 magnetization
Broyden mixing:
rms(total) = 0.44592E+00 rms(broyden)= 0.44577E+00
rms(prec ) = 0.51082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9573
2.4019 1.3819 1.3819 1.0383 1.0383 0.7754 0.6500 0.6500 0.4599 0.4599
0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36719.64208686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68242313
PAW double counting = 34011.86091230 -33342.52000230
entropy T*S EENTRO = 0.02262463
eigenvalues EBANDS = -2609.78066463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04582972 eV
energy without entropy = -445.06845435 energy(sigma->0) = -445.05337126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.3803115E+00 (-0.1898667E-01)
number of electron 325.9999809 magnetization
augmentation part 8.9155703 magnetization
Broyden mixing:
rms(total) = 0.35610E+00 rms(broyden)= 0.35600E+00
rms(prec ) = 0.41941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
2.3529 1.5817 1.5817 1.1247 1.1247 0.8822 0.6542 0.6542 0.4849 0.4849
0.4235 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36725.85845084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39537636
PAW double counting = 34379.47741373 -33710.05095746
entropy T*S EENTRO = 0.00567592
eigenvalues EBANDS = -2602.96554000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66551826 eV
energy without entropy = -444.67119418 energy(sigma->0) = -444.66741023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2452686E+00 (-0.8693418E-02)
number of electron 325.9999808 magnetization
augmentation part 8.9719490 magnetization
Broyden mixing:
rms(total) = 0.29401E+00 rms(broyden)= 0.29399E+00
rms(prec ) = 0.34992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9500
2.4601 1.4467 1.4467 1.2133 1.2133 0.6799 0.6799 0.8591 0.5620 0.5620
0.5022 0.4348 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36729.75192213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22652244
PAW double counting = 34468.00428539 -33798.51816699
entropy T*S EENTRO = 0.00401905
eigenvalues EBANDS = -2598.71595145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42024967 eV
energy without entropy = -444.42426872 energy(sigma->0) = -444.42158936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7610153E-01 (-0.2797983E-02)
number of electron 325.9999804 magnetization
augmentation part 9.0509750 magnetization
Broyden mixing:
rms(total) = 0.20188E+00 rms(broyden)= 0.20123E+00
rms(prec ) = 0.23155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9868
2.4318 1.7475 1.7475 1.0129 1.0129 1.0356 1.0356 0.7186 0.7186 0.5705
0.5322 0.5322 0.4303 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36733.68998982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28916277
PAW double counting = 34553.42852838 -33883.94978785
entropy T*S EENTRO = -0.02371871
eigenvalues EBANDS = -2594.72930693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34414814 eV
energy without entropy = -444.32042943 energy(sigma->0) = -444.33624191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3470185E-01 (-0.1255735E-02)
number of electron 325.9999805 magnetization
augmentation part 9.0309085 magnetization
Broyden mixing:
rms(total) = 0.19454E+00 rms(broyden)= 0.19453E+00
rms(prec ) = 0.23243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0838
2.4673 2.4673 2.4485 1.0434 1.0434 1.1195 1.1195 0.6930 0.6930 0.8792
0.5296 0.5296 0.5017 0.4333 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36737.79340815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33215870
PAW double counting = 34735.15568762 -34065.69254751
entropy T*S EENTRO = -0.02066012
eigenvalues EBANDS = -2590.62164086
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30944630 eV
energy without entropy = -444.28878618 energy(sigma->0) = -444.30255959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.4679542E-01 (-0.7665126E-01)
number of electron 325.9999791 magnetization
augmentation part 9.2828667 magnetization
Broyden mixing:
rms(total) = 0.35085E+00 rms(broyden)= 0.34628E+00
rms(prec ) = 0.37623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0494
2.5577 2.5577 2.3988 1.0407 1.0407 1.2939 1.1070 0.7017 0.7017 0.7712
0.6384 0.5393 0.5393 0.4310 0.2891 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36747.98682188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29160673
PAW double counting = 34980.74768515 -34311.25304585
entropy T*S EENTRO = -0.06153255
eigenvalues EBANDS = -2580.33150651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26265088 eV
energy without entropy = -444.20111833 energy(sigma->0) = -444.24214003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3207536E-01 (-0.2887117E-02)
number of electron 325.9999793 magnetization
augmentation part 9.2595390 magnetization
Broyden mixing:
rms(total) = 0.25743E+00 rms(broyden)= 0.25741E+00
rms(prec ) = 0.28184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
2.5673 2.5673 2.3786 1.3075 1.0506 1.0506 1.0765 0.7158 0.7158 0.7187
0.7187 0.5359 0.5359 0.4315 0.2891 0.3201 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36748.96927262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26889686
PAW double counting = 35004.58282269 -34335.06914407
entropy T*S EENTRO = -0.05529945
eigenvalues EBANDS = -2579.31954294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23057551 eV
energy without entropy = -444.17527606 energy(sigma->0) = -444.21214236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1817770E-01 (-0.3115050E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1954184 magnetization
Broyden mixing:
rms(total) = 0.99461E-01 rms(broyden)= 0.98198E-01
rms(prec ) = 0.10625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0791
2.6663 2.6663 2.2071 2.2071 1.0750 1.0750 1.1335 0.7368 0.7368 0.7891
0.7891 0.6388 0.6388 0.5185 0.5185 0.4293 0.2894 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36748.46542534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25352891
PAW double counting = 34985.97850915 -34316.45674172
entropy T*S EENTRO = -0.03464451
eigenvalues EBANDS = -2579.81858832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21239781 eV
energy without entropy = -444.17775330 energy(sigma->0) = -444.20084964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3396219E-01 (-0.5661165E-03)
number of electron 325.9999795 magnetization
augmentation part 9.2312776 magnetization
Broyden mixing:
rms(total) = 0.14887E+00 rms(broyden)= 0.14877E+00
rms(prec ) = 0.16843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
2.6435 2.6435 2.5203 2.5203 1.0950 1.0950 0.9443 0.8641 0.8641 0.7104
0.7104 0.8160 0.6250 0.6250 0.5088 0.5088 0.4281 0.2893 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36752.75814859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25995341
PAW double counting = 35011.68001201 -34342.14035519
entropy T*S EENTRO = -0.04747547
eigenvalues EBANDS = -2575.57131019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24636000 eV
energy without entropy = -444.19888453 energy(sigma->0) = -444.23053484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6705047E-02 (-0.3065832E-03)
number of electron 325.9999794 magnetization
augmentation part 9.2408448 magnetization
Broyden mixing:
rms(total) = 0.15633E+00 rms(broyden)= 0.15631E+00
rms(prec ) = 0.17975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
2.6650 2.6650 2.4459 2.3022 1.1143 1.1143 1.0784 1.0784 0.7076 0.7076
0.8548 0.8548 0.8416 0.5931 0.5931 0.5171 0.5171 0.4289 0.2893 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36755.01680240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27458819
PAW double counting = 35002.51537191 -34332.96198011
entropy T*S EENTRO = -0.04919471
eigenvalues EBANDS = -2573.34601195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25306505 eV
energy without entropy = -444.20387033 energy(sigma->0) = -444.23666681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1479510E-01 (-0.1371079E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1944091 magnetization
Broyden mixing:
rms(total) = 0.63511E-01 rms(broyden)= 0.62594E-01
rms(prec ) = 0.73111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
2.6237 2.6237 2.4963 2.1917 1.1245 1.1245 1.2269 1.2269 0.8838 0.8838
0.7132 0.7132 0.7320 0.7320 0.5841 0.5841 0.5151 0.5151 0.4287 0.2893
0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36754.35866787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30206337
PAW double counting = 34979.07979007 -34309.53383492
entropy T*S EENTRO = -0.03306355
eigenvalues EBANDS = -2574.02552107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23826995 eV
energy without entropy = -444.20520640 energy(sigma->0) = -444.22724876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4295465E-02 (-0.8711294E-04)
number of electron 325.9999797 magnetization
augmentation part 9.1902192 magnetization
Broyden mixing:
rms(total) = 0.55594E-01 rms(broyden)= 0.55529E-01
rms(prec ) = 0.65117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0617
2.6261 2.6261 2.4915 2.2535 1.1349 1.1349 1.1957 1.1957 0.7962 0.7962
0.8929 0.6781 0.6781 0.7547 0.7547 0.6390 0.6390 0.5166 0.5166 0.4289
0.2893 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36754.47090819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32219544
PAW double counting = 34968.05988678 -34298.52180226
entropy T*S EENTRO = -0.03225031
eigenvalues EBANDS = -2573.93065090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24256541 eV
energy without entropy = -444.21031510 energy(sigma->0) = -444.23181531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.5306962E-03 (-0.2477337E-04)
number of electron 325.9999798 magnetization
augmentation part 9.1833680 magnetization
Broyden mixing:
rms(total) = 0.45100E-01 rms(broyden)= 0.45064E-01
rms(prec ) = 0.52826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
2.5705 2.5705 2.4694 2.4694 1.6133 1.6133 1.0973 1.0973 1.0842 1.0842
0.7016 0.7016 0.8309 0.8309 0.6030 0.6030 0.7328 0.6908 0.5161 0.5161
0.4288 0.2893 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36754.37052342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33063594
PAW double counting = 34958.40684319 -34288.87192881
entropy T*S EENTRO = -0.03030498
eigenvalues EBANDS = -2574.03772066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24203472 eV
energy without entropy = -444.21172974 energy(sigma->0) = -444.23193306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1061837E-02 (-0.4612766E-04)
number of electron 325.9999798 magnetization
augmentation part 9.1808272 magnetization
Broyden mixing:
rms(total) = 0.43991E-01 rms(broyden)= 0.43985E-01
rms(prec ) = 0.50605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
2.7299 2.7299 2.8901 2.3621 1.6032 1.6032 1.1170 1.1170 1.2175 1.2175
0.7024 0.7024 0.8972 0.8972 0.6089 0.6089 0.7404 0.7063 0.7063 0.5161
0.5161 0.4288 0.2893 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36754.45874280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34720994
PAW double counting = 34939.37864422 -34269.85101309
entropy T*S EENTRO = -0.02999057
eigenvalues EBANDS = -2573.95804460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24097288 eV
energy without entropy = -444.21098231 energy(sigma->0) = -444.23097602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.2242384E-02 (-0.9422117E-04)
number of electron 325.9999799 magnetization
augmentation part 9.1570783 magnetization
Broyden mixing:
rms(total) = 0.59283E-02 rms(broyden)= 0.28845E-02
rms(prec ) = 0.32307E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
2.7538 2.7538 2.9428 2.3008 1.7415 1.7415 1.3391 1.3391 1.1061 1.1061
0.9596 0.9596 0.6998 0.6998 0.7973 0.7973 0.7798 0.6132 0.6132 0.5161
0.5161 0.4288 0.5809 0.2893 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36754.26610606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37208651
PAW double counting = 34912.94646015 -34243.42792313
entropy T*S EENTRO = -0.02254814
eigenvalues EBANDS = -2574.17166385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23873049 eV
energy without entropy = -444.21618235 energy(sigma->0) = -444.23121445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2071567E-02 (-0.7552707E-04)
number of electron 325.9999799 magnetization
augmentation part 9.1535280 magnetization
Broyden mixing:
rms(total) = 0.58467E-02 rms(broyden)= 0.57075E-02
rms(prec ) = 0.60441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
3.2815 2.7626 2.7626 2.4797 1.5493 1.5493 1.3150 1.3150 1.1014 1.1014
1.1353 1.1353 0.7006 0.7006 0.7718 0.7718 0.7561 0.6139 0.6139 0.6125
0.6125 0.5161 0.5161 0.4288 0.2893 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36754.29180286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37281751
PAW double counting = 34910.56618839 -34241.04846946
entropy T*S EENTRO = -0.02216983
eigenvalues EBANDS = -2574.14832985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24080206 eV
energy without entropy = -444.21863223 energy(sigma->0) = -444.23341212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.3378508E-03 (-0.4870646E-05)
number of electron 325.9999799 magnetization
augmentation part 9.1558108 magnetization
Broyden mixing:
rms(total) = 0.93106E-02 rms(broyden)= 0.93073E-02
rms(prec ) = 0.95605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
3.4888 2.7545 2.7545 2.6596 1.8390 1.8390 1.8389 1.2563 1.2563 1.0990
1.0990 0.6991 0.6991 0.8644 0.8644 0.8690 0.8690 0.6138 0.6138 0.7487
0.7487 0.6411 0.5161 0.5161 0.4288 0.2893 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36754.35841173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36978171
PAW double counting = 34904.11786567 -34234.59739282
entropy T*S EENTRO = -0.02284370
eigenvalues EBANDS = -2574.08110307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24113991 eV
energy without entropy = -444.21829622 energy(sigma->0) = -444.23352535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2709006E-03 (-0.7161238E-05)
number of electron 325.9999799 magnetization
augmentation part 9.1576904 magnetization
Broyden mixing:
rms(total) = 0.67554E-02 rms(broyden)= 0.67463E-02
rms(prec ) = 0.72417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
3.8649 2.7524 2.7524 2.8578 2.1322 1.8168 1.8168 1.2655 1.2655 1.1070
1.1070 0.9721 0.9721 0.6998 0.6998 0.8959 0.8959 0.6136 0.6136 0.7135
0.7135 0.6934 0.6934 0.5161 0.5161 0.4288 0.2893 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36754.62792853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35815559
PAW double counting = 34905.69048681 -34236.16291392
entropy T*S EENTRO = -0.02317002
eigenvalues EBANDS = -2573.80700477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24141081 eV
energy without entropy = -444.21824079 energy(sigma->0) = -444.23368747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.9163741E-04 (-0.5220639E-05)
number of electron 325.9999799 magnetization
augmentation part 9.1572648 magnetization
Broyden mixing:
rms(total) = 0.27276E-02 rms(broyden)= 0.27128E-02
rms(prec ) = 0.29537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
3.5035 2.7507 2.7507 2.7640 2.1275 1.9692 1.9692 1.2454 1.2454 1.1091
1.1091 1.1282 1.1282 0.6993 0.6993 0.8477 0.8477 0.6141 0.6141 0.7523
0.7523 0.7297 0.7297 0.6629 0.5161 0.5161 0.4288 0.2893 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36754.70954225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35411109
PAW double counting = 34906.59825046 -34237.06923531
entropy T*S EENTRO = -0.02269303
eigenvalues EBANDS = -2573.72335743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24150245 eV
energy without entropy = -444.21880942 energy(sigma->0) = -444.23393811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3832458E-04 (-0.1041887E-05)
number of electron 325.9999799 magnetization
augmentation part 9.1556596 magnetization
Broyden mixing:
rms(total) = 0.23865E-02 rms(broyden)= 0.23432E-02
rms(prec ) = 0.25559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
3.3771 2.7566 2.7566 3.0092 2.2299 1.7798 1.7798 1.4943 1.4943 1.1148
1.1148 1.1359 1.1359 0.8955 0.8955 0.6994 0.6994 0.6136 0.6136 0.8084
0.8084 0.7389 0.7389 0.6958 0.6958 0.5161 0.5161 0.4288 0.2893 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36754.72262531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35481829
PAW double counting = 34907.53384984 -34238.00517165
entropy T*S EENTRO = -0.02215843
eigenvalues EBANDS = -2573.71121754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24154078 eV
energy without entropy = -444.21938235 energy(sigma->0) = -444.23415463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.4212519E-04 (-0.7645786E-06)
number of electron 325.9999799 magnetization
augmentation part 9.1552075 magnetization
Broyden mixing:
rms(total) = 0.36206E-02 rms(broyden)= 0.36165E-02
rms(prec ) = 0.38556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
5.1711 2.7546 2.7546 2.6137 2.4071 2.4071 1.8688 1.8688 1.1814 1.1814
1.1053 1.1053 0.9217 0.9217 0.6994 0.6994 1.0042 1.0042 0.6138 0.6138
0.9106 0.8820 0.7279 0.7279 0.7241 0.7241 0.5161 0.5161 0.4288 0.2893
0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36754.84147497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35642139
PAW double counting = 34909.72520425 -34240.19669216
entropy T*S EENTRO = -0.02203989
eigenvalues EBANDS = -2573.59396555
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24158290 eV
energy without entropy = -444.21954301 energy(sigma->0) = -444.23423627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.4554183E-04 (-0.2007435E-05)
number of electron 325.9999799 magnetization
augmentation part 9.1557778 magnetization
Broyden mixing:
rms(total) = 0.90918E-03 rms(broyden)= 0.88830E-03
rms(prec ) = 0.96613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
5.3193 2.7532 2.7532 2.5460 2.4229 2.4229 1.8955 1.8955 1.1727 1.1727
1.1019 1.1019 1.1076 1.1076 0.9116 0.9116 0.6994 0.6994 0.6137 0.6137
0.7799 0.7799 0.7884 0.7884 0.4288 0.5161 0.5161 0.6358 0.6358 0.6456
0.2893 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36755.03412100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36143440
PAW double counting = 34910.55433585 -34241.02754710
entropy T*S EENTRO = -0.02235021
eigenvalues EBANDS = -2573.40434441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24162844 eV
energy without entropy = -444.21927823 energy(sigma->0) = -444.23417837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1127721E-04 (-0.3895104E-06)
number of electron 325.9999799 magnetization
augmentation part 9.1556209 magnetization
Broyden mixing:
rms(total) = 0.82550E-03 rms(broyden)= 0.82519E-03
rms(prec ) = 0.91773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
5.8277 2.7523 2.7523 2.5321 2.5321 2.2962 1.8496 1.8496 1.1577 1.1577
1.0757 1.0757 1.3127 0.9340 0.9340 0.8879 0.8879 0.6995 0.6995 0.9258
0.9258 0.6138 0.6138 0.7196 0.7196 0.7378 0.7003 0.7003 0.5161 0.5161
0.4288 0.2893 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36755.04140025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36175988
PAW double counting = 34910.53063982 -34241.00415244
entropy T*S EENTRO = -0.02233216
eigenvalues EBANDS = -2573.39711859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24163972 eV
energy without entropy = -444.21930756 energy(sigma->0) = -444.23419567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8542571E-05 (-0.1166709E-06)
number of electron 325.9999799 magnetization
augmentation part 9.1556209 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22042.44908982
-Hartree energ DENC = -36755.07078381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36194122
PAW double counting = 34910.63683609 -34241.11061346
entropy T*S EENTRO = -0.02226119
eigenvalues EBANDS = -2573.36773114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24164826 eV
energy without entropy = -444.21938707 energy(sigma->0) = -444.23422787
--------------------------------------------------------------------------------------------------------
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 -89.6508 2 -89.6930 3 -89.6516 4 -89.6626 5 -89.7829
6 -89.7998 7 -89.5224 8 -89.9970 9 -89.5305 10 -89.9891
11 -90.4712 12 -89.6265 13 -89.6658 14 -89.6305 15 -89.7059
16 -89.7685 17 -89.7870 18 -89.6334 19 -89.9861 20 -89.6413
21 -89.9951 22 -89.6494 23 -89.7016 24 -89.6512 25 -89.6579
26 -89.9052 27 -89.7739 28 -89.5022 29 -89.9988 30 -89.5116
31 -89.9908 32 -89.6294 33 -89.6655 34 -89.6315 35 -89.7094
36 -89.7352 37 -89.9007 38 -89.6627 39 -89.9856 40 -89.6677
41 -89.9960 42 -90.3600 43 -76.4412 44 -76.6472 45 -76.7871
46 -76.7920 47 -76.5553 48 -76.2285 49 -76.7905 50 -76.7885
51 -76.3321 52 -76.6067 53 -76.7848 54 -76.7898 55 -76.5934
56 -76.4444 57 -76.7908 58 -76.7853 59 -39.8504 60 -40.0931
61 -40.1270 62 -39.7672 63 -40.4206 64 -40.1227 65 -40.0974
66 -40.1735 67 -39.7639 68 -40.0993 69 -40.1228 70 -39.7439
71 -40.1250 72 -40.0930 73 -38.1698 74 -68.2483 75 -80.7649
76 -80.7261 77 -80.5085 78 -80.8406 79 -79.5388 80 -79.3612
E-fermi : -0.6580 XC(G=0): -5.5657 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2413 2.00000
2 -25.1035 2.00000
3 -24.6985 2.00000
4 -24.5341 2.00000
5 -23.5092 2.00000
6 -21.5291 2.00000
7 -21.4860 2.00000
8 -21.4123 2.00000
9 -20.9975 2.00000
10 -20.9970 2.00000
11 -20.9934 2.00000
12 -20.9916 2.00000
13 -20.8531 2.00000
14 -20.8044 2.00000
15 -20.7962 2.00000
16 -20.6356 2.00000
17 -20.5566 2.00000
18 -20.5329 2.00000
19 -20.5046 2.00000
20 -20.4956 2.00000
21 -20.4232 2.00000
22 -20.2582 2.00000
23 -16.2874 2.00000
24 -12.1731 2.00000
25 -11.4959 2.00000
26 -11.1767 2.00000
27 -11.0972 2.00000
28 -10.7628 2.00000
29 -10.7525 2.00000
30 -10.5428 2.00000
31 -10.4404 2.00000
32 -10.2509 2.00000
33 -10.2441 2.00000
34 -10.1331 2.00000
35 -10.1212 2.00000
36 -10.0314 2.00000
37 -10.0252 2.00000
38 -9.8989 2.00000
39 -9.8619 2.00000
40 -9.8537 2.00000
41 -9.5528 2.00000
42 -9.5081 2.00000
43 -9.4589 2.00000
44 -9.4351 2.00000
45 -9.3084 2.00000
46 -9.1966 2.00000
47 -9.1240 2.00000
48 -8.9744 2.00000
49 -8.8928 2.00000
50 -8.7123 2.00000
51 -8.6734 2.00000
52 -8.5399 2.00000
53 -8.4926 2.00000
54 -8.3006 2.00000
55 -8.1859 2.00000
56 -8.0022 2.00000
57 -7.9496 2.00000
58 -7.8038 2.00000
59 -7.6368 2.00000
60 -7.6110 2.00000
61 -7.5031 2.00000
62 -7.4583 2.00000
63 -7.4233 2.00000
64 -7.4029 2.00000
65 -7.0720 2.00000
66 -7.0125 2.00000
67 -6.9471 2.00000
68 -6.9208 2.00000
69 -6.8423 2.00000
70 -6.8189 2.00000
71 -6.7633 2.00000
72 -6.7184 2.00000
73 -6.6434 2.00000
74 -6.6260 2.00000
75 -6.5633 2.00000
76 -6.4752 2.00000
77 -6.3621 2.00000
78 -6.2013 2.00000
79 -6.1313 2.00000
80 -6.0682 2.00000
81 -5.9643 2.00000
82 -5.8384 2.00000
83 -5.7671 2.00000
84 -5.7068 2.00000
85 -5.6425 2.00000
86 -5.5640 2.00000
87 -5.5452 2.00000
88 -5.5274 2.00000
89 -5.4966 2.00000
90 -5.4382 2.00000
91 -5.3832 2.00000
92 -5.2377 2.00000
93 -5.1957 2.00000
94 -5.1410 2.00000
95 -5.0518 2.00000
96 -4.9401 2.00000
97 -4.9244 2.00000
98 -4.8444 2.00000
99 -4.8146 2.00000
100 -4.8130 2.00000
101 -4.7504 2.00000
102 -4.7275 2.00000
103 -4.6114 2.00000
104 -4.5693 2.00000
105 -4.5267 2.00000
106 -4.4999 2.00000
107 -4.4600 2.00000
108 -4.4507 2.00000
109 -4.4197 2.00000
110 -4.3745 2.00000
111 -4.3546 2.00000
112 -4.3202 2.00000
113 -4.2963 2.00000
114 -4.2318 2.00000
115 -4.2206 2.00000
116 -4.1977 2.00000
117 -4.0333 2.00000
118 -4.0118 2.00000
119 -3.9470 2.00000
120 -3.9278 2.00000
121 -3.8993 2.00000
122 -3.8717 2.00000
123 -3.8310 2.00000
124 -3.8036 2.00000
125 -3.6408 2.00000
126 -3.5770 2.00000
127 -3.5346 2.00000
128 -3.5176 2.00000
129 -3.4994 2.00000
130 -3.4189 2.00000
131 -3.3552 2.00000
132 -3.3099 2.00000
133 -3.2889 2.00000
134 -3.2616 2.00000
135 -3.2415 2.00000
136 -3.0060 2.00000
137 -2.9658 2.00000
138 -2.5526 2.00000
139 -2.4666 2.00000
140 -2.4427 2.00000
141 -2.3617 2.00000
142 -2.2692 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.170 26.751 0.001 0.001 0.000 0.003 0.002 0.000
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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 27986.16972-33378.12696 27434.34065 40.13096 -40.33920 -126.37807
Hartree 32421.63093-27107.54997 31441.62520 41.32172 -51.01998 -81.80936
E(xc) -1327.88623 -1329.36666 -1327.35634 0.06832 -0.00458 -0.18469
Local -64656.31677 56208.66808-63104.04159 -98.07592 97.87168 187.64879
n-local 896.06348 906.89850 909.82808 -2.81680 2.11183 0.45680
augment -25.99713 -17.76174 -25.79027 1.84636 -1.36669 4.85079
Kinetic 4558.86808 4553.24834 4507.67773 16.89225 -7.94160 14.17715
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9112605 -19.4337451 -19.1598850 -0.6331109 -0.6885443 -1.2386061
in kB -2.2176736 -14.8037952 -14.5951803 -0.4822768 -0.5245036 -0.9435171
external PRESSURE = -10.5388830 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.266E+00 0.140E+03 0.263E+01 0.243E+00 -.140E+03 -.309E+01 0.218E-01 0.533E+00 0.464E+00 -.166E-04 -.615E-02 0.332E-03
-.686E-01 0.803E+02 -.243E+01 0.674E-01 -.806E+02 0.212E+01 -.146E-02 0.240E+00 0.307E+00 -.741E-05 -.352E-02 0.991E-03
-.225E+00 0.140E+03 -.241E+01 0.194E+00 -.140E+03 0.288E+01 0.305E-01 0.495E+00 -.473E+00 0.131E-04 -.619E-02 -.454E-03
0.326E+00 0.857E+02 -.116E+01 -.349E+00 -.853E+02 0.108E+01 0.195E-01 -.439E+00 0.894E-01 0.100E-04 -.399E-02 -.310E-03
-.853E+00 -.341E+02 0.503E+02 0.169E+01 0.347E+02 -.522E+02 -.859E+00 -.564E+00 0.191E+01 -.565E-04 0.625E-02 0.913E-03
0.104E+02 -.418E+02 -.343E+02 -.107E+02 0.408E+02 0.361E+02 0.237E+00 0.991E+00 -.176E+01 0.471E-04 0.618E-02 -.255E-03
-.110E+01 0.267E+02 0.702E+00 0.106E+01 -.260E+02 -.142E+01 0.490E-01 -.717E+00 0.724E+00 0.395E-04 0.153E-02 -.160E-02
-.275E+01 0.208E+03 0.519E+02 0.276E+01 -.207E+03 -.534E+02 -.651E-02 -.109E+01 0.153E+01 -.715E-05 -.512E-02 -.392E-03
0.167E+01 0.261E+02 -.113E+01 -.154E+01 -.254E+02 0.179E+01 -.119E+00 -.608E+00 -.673E+00 -.429E-04 0.140E-02 0.110E-02
-.283E+01 0.209E+03 -.503E+02 0.284E+01 -.208E+03 0.518E+02 -.360E-02 -.131E+01 -.150E+01 -.204E-04 -.518E-02 0.633E-04
-.181E+02 -.344E+03 0.199E+02 0.209E+02 0.344E+03 -.180E+02 -.325E+01 -.101E+01 -.126E+01 0.136E-02 0.120E-01 0.112E-02
-.324E+00 0.139E+03 0.314E+01 0.301E+00 -.139E+03 -.344E+01 0.272E-01 0.241E+00 0.306E+00 0.128E-04 -.577E-02 0.392E-03
-.462E+00 0.856E+02 0.127E+01 0.450E+00 -.851E+02 -.118E+01 0.122E-01 -.445E+00 -.100E+00 -.206E-04 -.382E-02 0.186E-03
-.152E+00 0.138E+03 -.341E+01 0.135E+00 -.138E+03 0.368E+01 0.207E-01 0.306E+00 -.279E+00 0.218E-05 -.573E-02 -.276E-03
0.146E+00 0.796E+02 0.231E+01 -.147E+00 -.799E+02 -.200E+01 -.139E-02 0.243E+00 -.287E+00 0.262E-04 -.334E-02 -.842E-03
-.348E+01 -.397E+02 0.352E+02 0.350E+01 0.388E+02 -.369E+02 -.520E-01 0.912E+00 0.164E+01 -.234E-04 0.618E-02 -.175E-03
0.667E+01 -.301E+02 -.418E+02 -.716E+01 0.304E+02 0.443E+02 0.541E+00 0.355E+00 -.286E+01 -.441E-05 0.615E-02 -.522E-03
-.501E+00 0.216E+02 0.155E+01 0.638E+00 -.208E+02 -.191E+01 -.142E+00 -.723E+00 0.366E+00 0.176E-06 0.165E-02 -.396E-03
-.276E+01 0.210E+03 0.505E+02 0.277E+01 -.209E+03 -.520E+02 -.514E-02 -.135E+01 0.150E+01 -.257E-04 -.519E-02 -.107E-03
0.123E+01 0.207E+02 -.150E+01 -.139E+01 -.201E+02 0.186E+01 0.155E+00 -.612E+00 -.346E+00 -.306E-04 0.181E-02 0.927E-03
-.278E+01 0.208E+03 -.521E+02 0.278E+01 -.207E+03 0.536E+02 0.520E-02 -.112E+01 -.156E+01 -.917E-05 -.518E-02 0.395E-03
-.137E+00 0.140E+03 0.261E+01 0.126E+00 -.140E+03 -.308E+01 0.113E-01 0.519E+00 0.476E+00 0.102E-04 -.613E-02 0.332E-03
0.165E+00 0.816E+02 -.211E+01 -.152E+00 -.818E+02 0.181E+01 -.151E-01 0.265E+00 0.292E+00 0.172E-04 -.358E-02 0.981E-03
-.288E+00 0.140E+03 -.242E+01 0.254E+00 -.140E+03 0.289E+01 0.349E-01 0.488E+00 -.469E+00 -.156E-04 -.616E-02 -.454E-03
-.292E+00 0.860E+02 -.107E+01 0.314E+00 -.855E+02 0.988E+00 -.232E-01 -.470E+00 0.956E-01 -.322E-04 -.401E-02 -.319E-03
0.119E+01 -.766E+01 0.501E+02 -.873E+00 0.709E+01 -.528E+02 -.285E+00 0.800E+00 0.281E+01 -.616E-05 0.601E-02 0.660E-03
-.680E+01 -.445E+02 -.380E+02 0.662E+01 0.434E+02 0.398E+02 0.174E+00 0.107E+01 -.173E+01 -.126E-04 0.633E-02 -.263E-03
0.834E+00 0.286E+02 0.767E+00 -.878E+00 -.277E+02 -.164E+01 0.412E-01 -.900E+00 0.875E+00 0.333E-04 0.150E-02 -.163E-02
-.287E+01 0.208E+03 0.518E+02 0.286E+01 -.207E+03 -.533E+02 0.141E-01 -.111E+01 0.153E+01 -.174E-04 -.512E-02 -.378E-03
-.624E+00 0.269E+02 -.200E+01 0.747E+00 -.262E+02 0.274E+01 -.118E+00 -.729E+00 -.769E+00 0.916E-06 0.140E-02 0.111E-02
-.278E+01 0.209E+03 -.503E+02 0.279E+01 -.208E+03 0.518E+02 -.623E-02 -.132E+01 -.149E+01 -.794E-05 -.514E-02 0.940E-04
-.198E+00 0.139E+03 0.310E+01 0.174E+00 -.139E+03 -.339E+01 0.272E-01 0.258E+00 0.297E+00 0.244E-04 -.575E-02 0.388E-03
0.309E+00 0.858E+02 0.130E+01 -.302E+00 -.853E+02 -.118E+01 -.664E-02 -.419E+00 -.117E+00 0.161E-04 -.384E-02 0.183E-03
-.255E+00 0.138E+03 -.332E+01 0.245E+00 -.139E+03 0.359E+01 0.122E-01 0.316E+00 -.281E+00 -.215E-04 -.572E-02 -.270E-03
-.161E+00 0.807E+02 0.229E+01 0.184E+00 -.809E+02 -.195E+01 -.245E-01 0.299E+00 -.334E+00 -.132E-04 -.337E-02 -.838E-03
0.123E+02 -.375E+02 0.355E+02 -.124E+02 0.364E+02 -.372E+02 0.710E-01 0.106E+01 0.158E+01 0.558E-04 0.622E-02 -.195E-03
-.531E+01 -.483E+01 -.457E+02 0.524E+01 0.427E+01 0.485E+02 0.362E-01 0.706E+00 -.295E+01 -.248E-04 0.610E-02 -.389E-03
0.141E+01 0.264E+02 0.421E+00 -.139E+01 -.258E+02 -.684E+00 -.296E-01 -.523E+00 0.267E+00 -.185E-04 0.154E-02 -.410E-03
-.279E+01 0.210E+03 0.504E+02 0.280E+01 -.209E+03 -.519E+02 0.465E-03 -.136E+01 0.150E+01 -.322E-04 -.519E-02 -.996E-04
-.199E+01 0.251E+02 -.328E+00 0.192E+01 -.246E+02 0.553E+00 0.686E-01 -.520E+00 -.212E+00 0.179E-04 0.175E-02 0.940E-03
-.277E+01 0.208E+03 -.521E+02 0.277E+01 -.207E+03 0.537E+02 0.182E-02 -.111E+01 -.155E+01 0.243E-06 -.513E-02 0.417E-03
0.107E+02 -.347E+03 -.221E+02 -.142E+02 0.347E+03 0.205E+02 0.355E+01 -.508E+00 0.174E+01 -.619E-03 0.113E-01 -.175E-02
-.158E+02 -.195E+03 0.171E+02 0.186E+02 0.189E+03 0.949E+00 -.277E+01 0.611E+01 -.182E+02 0.267E-03 0.134E-01 0.142E-02
-.603E+00 -.450E+03 -.650E+01 0.228E+02 0.471E+03 0.131E+02 -.222E+02 -.212E+02 -.660E+01 0.292E-03 0.117E-01 -.798E-03
0.259E+02 0.618E+03 0.504E+02 -.495E+02 -.639E+03 -.566E+02 0.236E+02 0.209E+02 0.624E+01 -.165E-03 -.560E-02 -.642E-03
0.262E+02 0.620E+03 -.501E+02 -.500E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.650E+01 -.163E-03 -.605E-02 0.251E-03
-.177E+01 -.433E+03 0.123E+02 0.244E+02 0.454E+03 -.189E+02 -.226E+02 -.208E+02 0.666E+01 0.292E-03 0.116E-01 -.795E-04
-.269E+02 -.339E+03 -.721E+02 0.597E+02 0.339E+03 0.623E+02 -.320E+02 -.150E+01 0.102E+02 0.251E-04 0.122E-01 -.109E-02
0.262E+02 0.621E+03 0.504E+02 -.500E+02 -.641E+03 -.569E+02 0.238E+02 0.209E+02 0.645E+01 -.209E-03 -.622E-02 -.448E-03
0.259E+02 0.616E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.206E+02 -.604E+01 -.170E-03 -.575E-02 0.849E-03
0.382E+02 -.330E+03 0.539E+02 -.683E+02 0.332E+03 -.359E+02 0.302E+02 -.229E+01 -.181E+02 -.210E-03 0.130E-01 0.175E-02
-.461E+02 -.441E+03 -.221E+02 0.683E+02 0.462E+03 0.279E+02 -.222E+02 -.208E+02 -.582E+01 -.228E-03 0.121E-01 -.788E-03
0.258E+02 0.618E+03 0.503E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.616E+01 -.183E-03 -.558E-02 -.670E-03
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.209E+02 -.652E+01 -.147E-03 -.605E-02 0.265E-03
-.462E+02 -.450E+03 0.667E+01 0.686E+02 0.471E+03 -.131E+02 -.224E+02 -.211E+02 0.657E+01 -.138E-03 0.111E-01 -.862E-04
0.316E+01 -.201E+03 -.140E+02 -.590E+01 0.196E+03 -.313E+01 0.277E+01 0.539E+01 0.172E+02 -.182E-03 0.128E-01 -.917E-03
0.260E+02 0.621E+03 0.506E+02 -.498E+02 -.642E+03 -.571E+02 0.237E+02 0.210E+02 0.648E+01 -.175E-03 -.618E-02 -.461E-03
0.259E+02 0.617E+03 -.505E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.603E+01 -.137E-03 -.573E-02 0.827E-03
0.403E+02 -.858E+02 0.312E+02 -.454E+02 0.867E+02 -.357E+02 0.511E+01 -.893E+00 0.450E+01 0.594E-05 0.186E-02 -.903E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.811E+00 -.466E+01 -.112E-03 -.963E-03 -.100E-03
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.857E+00 0.470E+01 -.141E-03 -.104E-02 0.104E-03
0.415E+02 -.852E+02 -.289E+02 -.466E+02 0.863E+02 0.334E+02 0.507E+01 -.104E+01 -.446E+01 0.887E-04 0.189E-02 -.831E-04
0.455E+02 -.122E+03 -.924E+01 -.525E+02 0.129E+03 0.785E+01 0.611E+01 -.628E+01 0.139E+01 -.846E-04 0.223E-02 -.197E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.838E+00 -.471E+01 -.112E-03 -.105E-02 -.121E-03
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.836E+00 0.466E+01 -.137E-03 -.971E-03 0.164E-03
-.399E+02 -.115E+03 0.186E+02 0.458E+02 0.121E+03 -.184E+02 -.585E+01 -.555E+01 -.204E+00 0.773E-04 0.239E-02 0.257E-03
0.377E+02 -.824E+02 0.295E+02 -.429E+02 0.833E+02 -.338E+02 0.514E+01 -.953E+00 0.437E+01 -.101E-04 0.196E-02 -.782E-04
-.412E+02 0.108E+03 -.309E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.815E+00 -.467E+01 -.133E-03 -.965E-03 -.120E-03
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.849E+00 0.470E+01 -.108E-03 -.105E-02 0.795E-04
0.344E+02 -.845E+02 -.330E+02 -.394E+02 0.854E+02 0.373E+02 0.500E+01 -.928E+00 -.440E+01 0.226E-04 0.187E-02 -.123E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.850E+00 -.470E+01 -.132E-03 -.105E-02 -.135E-03
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 -.114E-03 -.972E-03 0.141E-03
0.147E+02 -.133E+03 -.136E+02 -.150E+02 0.138E+03 0.138E+02 0.454E+00 -.608E+01 -.299E+00 0.903E-03 0.621E-02 -.959E-03
0.118E+02 -.478E+03 -.122E+02 -.118E+02 0.476E+03 0.123E+02 -.376E+00 0.183E+01 -.155E+00 0.115E-02 0.200E-01 -.143E-02
-.211E+03 -.746E+03 -.576E+02 0.253E+03 0.759E+03 0.510E+02 -.417E+02 -.127E+02 0.659E+01 -.190E-02 0.168E-01 -.276E-02
-.372E+02 -.765E+03 0.336E+03 0.454E+02 0.783E+03 -.381E+03 -.792E+01 -.183E+02 0.450E+02 0.263E-02 0.178E-01 0.395E-02
0.507E+02 -.779E+03 -.331E+03 -.612E+02 0.796E+03 0.375E+03 0.105E+02 -.172E+02 -.435E+02 -.105E-02 0.159E-01 -.360E-02
0.202E+03 -.740E+03 0.476E+02 -.242E+03 0.752E+03 -.401E+02 0.397E+02 -.111E+02 -.763E+01 0.141E-02 0.166E-01 0.178E-02
0.162E+03 -.770E+03 -.189E+03 -.170E+03 0.779E+03 0.198E+03 0.813E+01 -.925E+01 -.911E+01 0.228E-01 -.711E-03 -.252E-01
-.194E+03 -.713E+03 0.235E+03 0.204E+03 0.714E+03 -.245E+03 -.951E+01 -.373E+00 0.104E+02 -.215E-01 0.144E-01 0.244E-01
-----------------------------------------------------------------------------------------------
-.762E+02 0.310E+00 0.605E+01 -.568E-13 -.148E-11 0.000E+00 0.762E+02 -.446E+00 -.607E+01 0.296E-02 0.129E+00 -.556E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49869 7.77152 0.68493 -0.001147 -0.001128 0.005690
6.50134 9.75241 4.81946 -0.002353 0.000756 -0.007417
0.75025 7.77095 2.09304 -0.000542 -0.003209 -0.005548
0.75289 9.70054 3.44565 -0.003344 -0.004976 0.006603
6.55074 13.70169 4.71864 -0.021039 -0.003050 0.004183
0.79145 13.60524 3.33625 0.011586 -0.028289 0.061130
6.50436 11.60217 0.70792 0.007526 -0.005565 0.000857
6.47086 5.80050 4.79074 0.003146 0.003558 -0.006352
0.75939 11.60419 2.09135 0.005841 0.008190 -0.008190
0.72360 5.78357 3.40443 0.001005 0.002896 0.007788
2.63915 16.66707 5.66312 -0.445890 -0.780992 0.661783
6.49909 7.78717 6.11553 0.004707 -0.002903 0.007156
6.50703 9.70764 10.17659 0.000496 -0.001416 -0.007760
0.75170 7.79362 7.51557 0.003799 -0.005569 -0.008531
0.76004 9.76924 8.80034 -0.001341 -0.015039 0.019042
6.50805 13.59389 10.28990 -0.030069 -0.001662 -0.068963
0.75132 13.68385 8.92804 0.056275 0.630106 -0.351216
6.51319 11.74962 6.09480 -0.004827 0.006528 0.005325
6.47111 5.78150 10.21704 0.004243 0.002543 -0.010892
0.75869 11.75675 7.50604 -0.007621 0.042878 0.020657
0.72388 5.80281 8.83187 0.002608 -0.002426 0.009344
2.66585 7.77077 0.68550 0.000452 -0.001288 0.004783
2.67207 9.74404 4.81481 -0.001912 0.011000 -0.005334
4.58231 7.77026 2.09095 0.001598 -0.001015 -0.004624
4.58867 9.70003 3.44264 -0.001193 -0.012044 0.013859
2.71686 13.65654 4.69776 0.034209 0.236197 0.128254
4.64103 13.61696 3.33707 -0.010913 -0.045570 0.043835
2.67919 11.59983 0.71575 -0.001802 0.000834 0.001402
2.64012 5.79671 4.79001 0.000678 0.004547 -0.007823
4.59715 11.61111 2.09993 0.006077 -0.019005 -0.030569
4.55560 5.78269 3.40238 0.001671 0.004672 0.008695
2.66673 7.78215 6.11570 0.003985 -0.002999 0.005585
2.67371 9.70759 10.17938 0.001016 0.003023 -0.000191
4.58311 7.79034 7.51426 0.002335 -0.001876 -0.007270
4.59048 9.76181 8.80404 -0.001024 0.007081 0.006792
2.67132 13.58924 10.30102 -0.024719 -0.003072 -0.064313
4.57849 13.66602 8.92540 -0.034194 0.153198 -0.086590
2.67865 11.73090 6.10361 -0.006373 0.051142 0.003718
2.63861 5.78092 10.21788 0.005282 0.003332 -0.009473
4.59702 11.74688 7.50394 -0.000206 0.032198 0.014602
4.55485 5.80100 8.83256 0.003662 0.001321 0.008003
4.61545 16.69593 8.03040 0.087362 -0.375863 0.096588
2.75281 15.02568 5.63457 0.085827 0.098037 -0.200724
0.85626 14.92939 2.30060 -0.011115 0.052758 -0.033641
2.55590 4.50042 5.86739 0.002035 -0.005788 0.003822
0.63874 4.47542 2.34112 -0.000017 -0.007585 -0.003760
2.76736 14.90880 0.49947 -0.000274 0.029350 0.058845
0.88598 15.12975 8.09542 0.895452 -1.266996 0.394338
2.55474 4.47414 0.44546 0.001217 -0.006673 0.002715
0.64055 4.51293 7.74668 0.001226 -0.008974 -0.003515
6.48939 15.07373 5.64272 0.020730 0.034541 -0.017931
4.70666 14.91982 2.27749 -0.027046 0.051784 -0.016706
6.38710 4.50610 5.87033 0.000404 -0.005891 0.002622
4.47214 4.47409 2.33954 -0.000514 -0.004695 -0.001922
6.60748 14.92214 0.47885 -0.047310 0.047224 0.088943
4.53488 15.06547 8.04449 0.025549 -0.255903 0.128678
6.38794 4.47516 0.44517 0.000597 -0.005157 0.002609
4.47121 4.51091 7.74781 0.000988 -0.007398 -0.003302
0.09172 15.02578 1.64716 0.003678 -0.010303 0.003017
7.14776 4.42300 6.52261 0.002465 -0.000598 -0.000492
1.39744 4.38674 1.68927 0.002721 0.000181 -0.001628
2.00391 15.02648 1.15131 0.024540 -0.011069 -0.029943
0.20619 15.78690 7.95842 -0.910295 0.588112 0.006868
7.14568 4.38892 1.09883 0.002747 -0.000327 -0.001306
1.40192 4.42624 7.09593 0.001838 -0.002115 -0.000524
7.21998 15.72832 5.64773 -0.026915 -0.030751 -0.040202
3.93034 15.02523 1.63673 0.013607 -0.012832 0.025366
3.31559 4.41696 6.52040 0.004259 0.000619 -0.000416
5.23009 4.38644 1.68642 0.002090 0.001619 0.002046
5.84133 15.02564 1.13502 0.038689 0.010284 -0.034710
3.31361 4.38628 1.09740 0.001581 0.000873 0.000269
5.23240 4.42652 7.09637 0.002934 -0.002400 -0.000043
3.49729 18.39961 6.93782 0.082656 -0.801510 -0.029296
3.58259 17.33497 6.88067 -0.318620 0.641659 -0.128656
6.17008 17.05086 7.81725 0.105143 0.081578 -0.006460
2.89049 17.21978 4.20699 0.209999 0.248387 -0.483156
4.28263 17.24301 9.48836 0.003862 0.103084 0.165465
1.05937 16.95361 5.90976 0.007253 0.081302 -0.123041
3.27766 20.07817 7.19924 0.139638 -0.008857 -0.159524
4.37883 19.71547 5.96771 0.009329 0.497387 -0.019322
-----------------------------------------------------------------------------------
total drift: -0.022271 -0.006937 -0.024782
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2416482623 eV
energy without entropy= -444.2193870742 energy(sigma->0) = -444.23422787
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.724 0.925 0.061 1.710
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.164 1.793
6 0.709 0.928 0.152 1.790
7 0.726 0.940 0.059 1.725
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 1.772
11 0.629 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 0.724 0.923 0.060 1.707
16 0.710 0.930 0.153 1.792
17 0.704 0.912 0.157 1.773
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.917 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.913 0.163 1.780
27 0.710 0.927 0.152 1.789
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 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 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.153 1.791
37 0.703 0.914 0.165 1.782
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.629 0.963 0.494 2.086
43 1.236 2.965 0.005 4.206
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.241 2.953 0.010 4.203
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.941 0.010 4.196
52 1.247 2.937 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.235 2.974 0.005 4.214
57 1.247 2.932 0.009 4.188
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 0.154 0.006 0.000 0.160
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
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 0.137 0.004 0.000 0.141
74 0.960 2.263 0.008 3.231
75 1.472 3.756 0.005 5.233
76 1.474 3.756 0.006 5.236
77 1.474 3.753 0.006 5.232
78 1.471 3.755 0.005 5.231
79 1.502 3.557 0.003 5.062
80 1.503 3.553 0.003 5.059
--------------------------------------------------
tot 61.82 110.40 5.01 177.22
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 834.062
User time (sec): 831.926
System time (sec): 2.136
Elapsed time (sec): 834.125
Maximum memory used (kb): 1609728.
Average memory used (kb): N/A
Minor page faults: 206010
Major page faults: 0
Voluntary context switches: 9031