iterations/neb0_image04_iter34_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 15:50:33
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 25 2.35 12 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.334 0.659 0.526- 76 1.57 78 1.62 43 1.64 74 1.66
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.38
17 0.100 0.542 0.823- 48 1.65 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.39
21 0.095 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- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.436- 43 1.62 27 2.37 6 2.37 38 2.39
27 0.606 0.538 0.309- 52 1.67 30 2.37 26 2.37 5 2.37
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 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39
38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.39 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.601 0.661 0.739- 77 1.59 75 1.60 56 1.65 74 1.66
43 0.358 0.594 0.518- 26 1.62 11 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.130 0.599 0.754- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.596 0.744- 37 1.63 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.033 0.623 0.732- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.622 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.744 0.653- 79 1.02
74 0.464 0.683 0.633- 11 1.66 42 1.66
75 0.803 0.675 0.721- 42 1.60
76 0.362 0.678 0.389- 11 1.57
77 0.556 0.680 0.876- 42 1.59
78 0.129 0.669 0.554- 11 1.62
79 0.417 0.783 0.676- 73 1.02
80 0.594 0.747 0.507-
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)
0.848315910 0.307124500 0.062948840
0.848685330 0.385123690 0.444543930
0.098270390 0.306997000 0.192985270
0.098447610 0.383135900 0.317912150
0.855449590 0.541290770 0.436828970
0.103866490 0.537467520 0.307401170
0.848898630 0.458313800 0.065365780
0.844936850 0.229304310 0.442203100
0.099400340 0.458333210 0.192841560
0.094818030 0.228553210 0.313911660
0.334413140 0.658812400 0.525662070
0.848717150 0.307661450 0.564518430
0.849073350 0.383599100 0.938960490
0.098641900 0.308081170 0.693835470
0.099412040 0.386182890 0.812659500
0.849084540 0.537325430 0.949059350
0.099583600 0.541807010 0.822862480
0.850004820 0.464020900 0.561825030
0.844983630 0.228506230 0.942731030
0.099028810 0.465271790 0.693319320
0.095025390 0.229369210 0.814829650
0.348333890 0.307086430 0.062990030
0.348990770 0.384992310 0.444109480
0.598366300 0.307117020 0.192935750
0.599208570 0.383124350 0.317973950
0.354682820 0.541057560 0.435629150
0.605653790 0.538448010 0.308563910
0.350489930 0.458291450 0.066464150
0.344933430 0.229066370 0.442056520
0.600523680 0.458799650 0.194562300
0.594956530 0.228679180 0.313861990
0.348397880 0.307464580 0.564360620
0.349507210 0.383706520 0.939500170
0.598508110 0.307863010 0.693497930
0.599235980 0.385844930 0.812312150
0.347921030 0.536767400 0.950901860
0.596373720 0.540584490 0.822115840
0.349521490 0.463916130 0.562536280
0.344949980 0.228476180 0.942825160
0.600091900 0.464370230 0.692668280
0.594931890 0.229241130 0.814798360
0.600926160 0.660692610 0.739472970
0.358007340 0.594424170 0.518136110
0.111715080 0.589512010 0.211538000
0.333892930 0.177850750 0.541200460
0.083605920 0.176925350 0.215916860
0.362506640 0.588647240 0.046567320
0.129869730 0.599264930 0.753582250
0.333708860 0.176967130 0.041125310
0.083907170 0.178602440 0.714468190
0.852758150 0.594139620 0.525846400
0.614134580 0.589737630 0.211189130
0.833753920 0.178142080 0.541489950
0.583915360 0.177060670 0.215843450
0.861839050 0.589342730 0.044586360
0.594303990 0.595517560 0.743727800
0.833867270 0.177012310 0.041068030
0.583780400 0.178381250 0.714675730
0.012033690 0.593558520 0.151225320
0.933053390 0.174736990 0.601583900
0.182682720 0.173317620 0.155866620
0.262361580 0.593641410 0.106014430
0.033440200 0.622880920 0.731961040
0.932861450 0.173419030 0.101214520
0.183386310 0.174990800 0.654592480
0.943001810 0.621628940 0.521328510
0.513345100 0.593871020 0.151634460
0.433088020 0.174414110 0.601344440
0.682901950 0.173450140 0.155708060
0.762247490 0.593987850 0.104955580
0.432778310 0.173393560 0.101198120
0.683187360 0.174898410 0.654686490
0.438055880 0.744173020 0.652967090
0.464312730 0.683481740 0.633205680
0.802824350 0.674706400 0.721106810
0.361966660 0.678050990 0.388915770
0.556214920 0.680157080 0.875743970
0.129301230 0.668564460 0.553548880
0.417435080 0.782913020 0.676080290
0.594433480 0.746799370 0.507065400
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)
0.84831591 0.30712450 0.06294884
0.84868533 0.38512369 0.44454393
0.09827039 0.30699700 0.19298527
0.09844761 0.38313590 0.31791215
0.85544959 0.54129077 0.43682897
0.10386649 0.53746752 0.30740117
0.84889863 0.45831380 0.06536578
0.84493685 0.22930431 0.44220310
0.09940034 0.45833321 0.19284156
0.09481803 0.22855321 0.31391166
0.33441314 0.65881240 0.52566207
0.84871715 0.30766145 0.56451843
0.84907335 0.38359910 0.93896049
0.09864190 0.30808117 0.69383547
0.09941204 0.38618289 0.81265950
0.84908454 0.53732543 0.94905935
0.09958360 0.54180701 0.82286248
0.85000482 0.46402090 0.56182503
0.84498363 0.22850623 0.94273103
0.09902881 0.46527179 0.69331932
0.09502539 0.22936921 0.81482965
0.34833389 0.30708643 0.06299003
0.34899077 0.38499231 0.44410948
0.59836630 0.30711702 0.19293575
0.59920857 0.38312435 0.31797395
0.35468282 0.54105756 0.43562915
0.60565379 0.53844801 0.30856391
0.35048993 0.45829145 0.06646415
0.34493343 0.22906637 0.44205652
0.60052368 0.45879965 0.19456230
0.59495653 0.22867918 0.31386199
0.34839788 0.30746458 0.56436062
0.34950721 0.38370652 0.93950017
0.59850811 0.30786301 0.69349793
0.59923598 0.38584493 0.81231215
0.34792103 0.53676740 0.95090186
0.59637372 0.54058449 0.82211584
0.34952149 0.46391613 0.56253628
0.34494998 0.22847618 0.94282516
0.60009190 0.46437023 0.69266828
0.59493189 0.22924113 0.81479836
0.60092616 0.66069261 0.73947297
0.35800734 0.59442417 0.51813611
0.11171508 0.58951201 0.21153800
0.33389293 0.17785075 0.54120046
0.08360592 0.17692535 0.21591686
0.36250664 0.58864724 0.04656732
0.12986973 0.59926493 0.75358225
0.33370886 0.17696713 0.04112531
0.08390717 0.17860244 0.71446819
0.85275815 0.59413962 0.52584640
0.61413458 0.58973763 0.21118913
0.83375392 0.17814208 0.54148995
0.58391536 0.17706067 0.21584345
0.86183905 0.58934273 0.04458636
0.59430399 0.59551756 0.74372780
0.83386727 0.17701231 0.04106803
0.58378040 0.17838125 0.71467573
0.01203369 0.59355852 0.15122532
0.93305339 0.17473699 0.60158390
0.18268272 0.17331762 0.15586662
0.26236158 0.59364141 0.10601443
0.03344020 0.62288092 0.73196104
0.93286145 0.17341903 0.10121452
0.18338631 0.17499080 0.65459248
0.94300181 0.62162894 0.52132851
0.51334510 0.59387102 0.15163446
0.43308802 0.17441411 0.60134444
0.68290195 0.17345014 0.15570806
0.76224749 0.59398785 0.10495558
0.43277831 0.17339356 0.10119812
0.68318736 0.17489841 0.65468649
0.43805588 0.74417302 0.65296709
0.46431273 0.68348174 0.63320568
0.80282435 0.67470640 0.72110681
0.36196666 0.67805099 0.38891577
0.55621492 0.68015708 0.87574397
0.12930123 0.66856446 0.55354888
0.41743508 0.78291302 0.67608029
0.59443348 0.74679937 0.50706540
position of ions in cartesian coordinates (Angst):
6.50072965 7.77829651 0.68219295
6.50356055 9.75371960 4.81763815
0.75305583 7.77506742 2.09143155
0.75441388 9.70337643 3.44529663
6.55539575 13.70883830 4.73402912
0.79593930 13.61200991 3.33138640
6.50519509 11.60734696 0.70838595
6.47483558 5.80740682 4.79226997
0.76171475 11.60783854 2.08987412
0.72660005 5.78838431 3.40194228
2.56264133 16.68521460 5.69673652
6.50380439 7.79189541 6.11783300
6.50653399 9.71510753 10.17575896
0.75590274 7.80252533 7.51927539
0.76180440 9.78054511 8.80700229
6.50661974 13.60841131 10.28520293
0.76311909 13.72191270 8.91757464
6.51367194 11.75188612 6.08864392
6.47519406 5.78719448 10.21662128
0.75886767 11.78356641 7.51368173
0.72818907 5.80905049 8.83052077
2.66931743 7.77733234 0.68263933
2.67435117 9.75039224 4.81292990
4.58534079 7.77810707 2.09089489
4.59179519 9.70308391 3.44596637
2.71796992 13.70293198 4.72102636
4.64118556 13.63684199 3.34398732
2.68583938 11.60678092 0.72028927
2.64325937 5.80138070 4.79068144
4.60187301 11.61965170 2.10852223
4.55921139 5.79157465 3.40140399
2.66980779 7.78690945 6.11612277
2.67830870 9.71782807 10.18160761
4.58642750 7.79700016 7.51561738
4.59200524 9.77198587 8.80323797
2.66615364 13.59427853 10.30517069
4.57007145 13.69095091 8.90948311
2.67841813 11.74923269 6.09635193
2.64338619 5.78643343 10.21764139
4.59856424 11.76073332 7.50662624
4.55902257 5.80580671 8.83018167
4.60495726 16.73283318 8.01386084
2.74344605 15.05450541 5.61517574
0.85608383 14.93009907 2.29249231
2.55865491 4.50428366 5.86513010
0.64068053 4.48084680 2.33994715
2.77792463 14.90819773 0.50466215
0.99520473 15.17710347 8.16676677
2.55724437 4.48190493 0.44568568
0.64298903 4.52332112 7.74287754
6.53477098 15.04729884 5.69873416
4.70617470 14.93581316 2.28871151
6.38913966 4.51166195 5.86826738
4.47460180 4.48427394 2.33915159
6.60435882 14.92581185 0.48319398
4.55421091 15.08219683 8.05997154
6.39000828 4.48304917 0.44506492
4.47356758 4.51771921 7.74512670
0.09221537 15.03258179 1.63886811
7.15008143 4.42542396 6.51952114
1.39991595 4.38947671 1.68916709
2.01050302 15.03468108 1.14890594
0.25625560 15.77520676 7.93245210
7.14861058 4.39204504 1.09688807
1.40530763 4.43185200 7.09398890
7.22631717 15.74349886 5.64977261
3.93381484 15.04049623 1.64330207
3.31879681 4.41724663 6.51692605
5.23314593 4.39283294 1.68744873
5.84117874 15.04345509 1.13743091
3.31642347 4.39139998 1.09671034
5.23533306 4.42951211 7.09500771
3.35686601 18.84707474 7.07637413
3.55807488 17.30999524 6.86221459
6.15212328 17.08774923 7.81482199
2.77378671 17.17245498 4.21478132
4.26233055 17.22579424 9.49066510
0.99084826 16.93219723 5.99895314
3.19884676 19.82821173 7.32685788
4.55520320 18.91359020 5.49519958
--------------------------------------------------------------------------------------------------------
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 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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 2346
Maximum index for augmentation-charges 4217 (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) : 0.2090269E+04 (-0.1161250E+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 = 22712.82234374
-Hartree energ DENC = -36890.48855513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67520124
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00340444
eigenvalues EBANDS = -541.82426417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.26867412 eV
energy without entropy = 2090.27207856 energy(sigma->0) = 2090.26980894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2232057E+04 (-0.2141142E+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 = 22712.82234374
-Hartree energ DENC = -36890.48855513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67520124
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01310515
eigenvalues EBANDS = -2773.87150019
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.78826261 eV
energy without entropy = -141.77515745 energy(sigma->0) = -141.78389422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3245082E+03 (-0.3210875E+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 = 22712.82234374
-Hartree energ DENC = -36890.48855513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67520124
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02720318
eigenvalues EBANDS = -3098.36558870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.29644914 eV
energy without entropy = -466.26924597 energy(sigma->0) = -466.28738142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1228021E+02 (-0.1222785E+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 = 22712.82234374
-Hartree energ DENC = -36890.48855513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67520124
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02940625
eigenvalues EBANDS = -3110.64359799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.57666150 eV
energy without entropy = -478.54725525 energy(sigma->0) = -478.56685942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4457236E+00 (-0.4454927E+00)
number of electron 326.0000037 magnetization
augmentation part 12.2538642 magnetization
Broyden mixing:
rms(total) = 0.43195E+01 rms(broyden)= 0.43163E+01
rms(prec ) = 0.45139E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -36890.48855513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67520124
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02942735
eigenvalues EBANDS = -3111.08930045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.02238506 eV
energy without entropy = -478.99295771 energy(sigma->0) = -479.01257594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3178387E+02 (-0.1459090E+02)
number of electron 326.0000029 magnetization
augmentation part 8.5024911 magnetization
Broyden mixing:
rms(total) = 0.37492E+01 rms(broyden)= 0.37466E+01
rms(prec ) = 0.40159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6063
0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37287.24641394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35781120
PAW double counting = 19989.08557362 -19320.32802895
entropy T*S EENTRO = -0.03219484
eigenvalues EBANDS = -2702.77948392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.23851887 eV
energy without entropy = -447.20632403 energy(sigma->0) = -447.22778726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7067156E+01 (-0.2861668E+02)
number of electron 326.0000044 magnetization
augmentation part 9.4220009 magnetization
Broyden mixing:
rms(total) = 0.20679E+01 rms(broyden)= 0.20648E+01
rms(prec ) = 0.21807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7870
1.1624 0.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37320.41752673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40285459
PAW double counting = 24222.52708105 -23552.51906092
entropy T*S EENTRO = -0.03224919
eigenvalues EBANDS = -2677.97099123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.30567448 eV
energy without entropy = -454.27342528 energy(sigma->0) = -454.29492475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6020439E+01 (-0.8502950E+00)
number of electron 326.0000046 magnetization
augmentation part 9.4946437 magnetization
Broyden mixing:
rms(total) = 0.12537E+01 rms(broyden)= 0.12534E+01
rms(prec ) = 0.13588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
0.4683 0.9582 2.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37361.58956940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67415980
PAW double counting = 29427.19930604 -28757.78080991
entropy T*S EENTRO = -0.00271642
eigenvalues EBANDS = -2634.48982347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.28523541 eV
energy without entropy = -448.28251899 energy(sigma->0) = -448.28432994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2370748E+01 (-0.1762213E+01)
number of electron 326.0000044 magnetization
augmentation part 8.9393561 magnetization
Broyden mixing:
rms(total) = 0.10118E+01 rms(broyden)= 0.10062E+01
rms(prec ) = 0.10766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9437
2.0458 0.9919 0.4391 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37388.92888875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75203883
PAW double counting = 35305.06744171 -34636.69644983
entropy T*S EENTRO = 0.01940977
eigenvalues EBANDS = -2609.83225707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91448740 eV
energy without entropy = -445.93389717 energy(sigma->0) = -445.92095732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.8559029E+00 (-0.3227004E+00)
number of electron 326.0000043 magnetization
augmentation part 8.8985206 magnetization
Broyden mixing:
rms(total) = 0.10374E+01 rms(broyden)= 0.10368E+01
rms(prec ) = 0.11015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
1.9867 0.9823 0.4608 0.4350 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37389.37216448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75965337
PAW double counting = 35387.54286587 -34718.98248473
entropy T*S EENTRO = 0.04972385
eigenvalues EBANDS = -2608.76039634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05858451 eV
energy without entropy = -445.10830836 energy(sigma->0) = -445.07515912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7516253E+00 (-0.1318371E+00)
number of electron 326.0000043 magnetization
augmentation part 9.1130569 magnetization
Broyden mixing:
rms(total) = 0.50267E+00 rms(broyden)= 0.50075E+00
rms(prec ) = 0.54016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
1.8231 0.8744 0.8744 0.8772 0.5323 0.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37388.02676181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40006979
PAW double counting = 34951.54630908 -34282.71281239
entropy T*S EENTRO = 0.00846842
eigenvalues EBANDS = -2609.22645025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30695921 eV
energy without entropy = -444.31542763 energy(sigma->0) = -444.30978202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4394425E+00 (-0.1059279E+01)
number of electron 326.0000038 magnetization
augmentation part 9.3147283 magnetization
Broyden mixing:
rms(total) = 0.70044E+00 rms(broyden)= 0.69445E+00
rms(prec ) = 0.76469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8427
1.9470 0.9047 0.9047 0.6879 0.6879 0.4691 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37387.00156831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.31764407
PAW double counting = 34453.20368058 -33783.97594609
entropy T*S EENTRO = -0.05628790
eigenvalues EBANDS = -2610.93814198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.74640168 eV
energy without entropy = -444.69011378 energy(sigma->0) = -444.72763905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.6712655E+00 (-0.1149069E+00)
number of electron 326.0000042 magnetization
augmentation part 9.2050883 magnetization
Broyden mixing:
rms(total) = 0.21230E+00 rms(broyden)= 0.20966E+00
rms(prec ) = 0.22368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
1.9869 0.9304 0.9304 0.6012 0.6012 0.7818 0.4587 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37388.34458318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72353412
PAW double counting = 34894.57443614 -34225.30674022
entropy T*S EENTRO = -0.07591976
eigenvalues EBANDS = -2609.35008129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07513622 eV
energy without entropy = -443.99921647 energy(sigma->0) = -444.04982964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.9567259E-02 (-0.1998944E-01)
number of electron 326.0000039 magnetization
augmentation part 9.1594953 magnetization
Broyden mixing:
rms(total) = 0.18337E+00 rms(broyden)= 0.18275E+00
rms(prec ) = 0.19177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9220
1.8714 1.8714 0.9751 0.9751 0.6899 0.6899 0.4724 0.3763 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37388.59389652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97428685
PAW double counting = 34983.96666634 -34314.67835985
entropy T*S EENTRO = -0.08672132
eigenvalues EBANDS = -2609.37089693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08470348 eV
energy without entropy = -443.99798216 energy(sigma->0) = -444.05579638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2839719E+00 (-0.1248429E+00)
number of electron 326.0000045 magnetization
augmentation part 9.4625769 magnetization
Broyden mixing:
rms(total) = 0.62137E+00 rms(broyden)= 0.62008E+00
rms(prec ) = 0.71109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
2.0140 1.6710 1.0422 0.8938 0.8938 0.6106 0.6106 0.4439 0.3247 0.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37387.70850187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83415600
PAW double counting = 34789.55850045 -34120.08529649
entropy T*S EENTRO = 0.00312691
eigenvalues EBANDS = -2610.67487835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36867540 eV
energy without entropy = -444.37180231 energy(sigma->0) = -444.36971771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3022049E+00 (-0.1527287E+00)
number of electron 326.0000042 magnetization
augmentation part 9.1776262 magnetization
Broyden mixing:
rms(total) = 0.15406E+00 rms(broyden)= 0.14661E+00
rms(prec ) = 0.16126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
2.4902 1.5466 1.2277 0.8338 0.8338 0.5975 0.5975 0.6517 0.4663 0.3017
0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37386.29120934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20497415
PAW double counting = 34976.99643098 -34307.56825169
entropy T*S EENTRO = -0.04766941
eigenvalues EBANDS = -2612.06496310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06647047 eV
energy without entropy = -444.01880105 energy(sigma->0) = -444.05058066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2595395E-01 (-0.9528337E-02)
number of electron 326.0000038 magnetization
augmentation part 9.1475187 magnetization
Broyden mixing:
rms(total) = 0.20025E+00 rms(broyden)= 0.19795E+00
rms(prec ) = 0.20824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
2.4867 1.3863 1.3863 0.8213 0.8213 0.6884 0.6884 0.5680 0.4796 0.3548
0.2536 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37386.42390511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32516300
PAW double counting = 35013.75768447 -34344.30414509
entropy T*S EENTRO = -0.08550497
eigenvalues EBANDS = -2612.06593467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09242442 eV
energy without entropy = -444.00691945 energy(sigma->0) = -444.06392276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1142992E-01 (-0.3891164E-02)
number of electron 326.0000041 magnetization
augmentation part 9.1395229 magnetization
Broyden mixing:
rms(total) = 0.11166E+00 rms(broyden)= 0.10955E+00
rms(prec ) = 0.12461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
2.5375 1.8302 1.8302 0.7779 0.7779 0.8587 0.8587 0.5412 0.5412 0.4627
0.3376 0.2709 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37386.42807968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36290172
PAW double counting = 35053.22388639 -34383.78362364
entropy T*S EENTRO = -0.06090040
eigenvalues EBANDS = -2612.09939684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08099450 eV
energy without entropy = -444.02009410 energy(sigma->0) = -444.06069437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2125293E-01 (-0.1422875E-02)
number of electron 326.0000042 magnetization
augmentation part 9.1519498 magnetization
Broyden mixing:
rms(total) = 0.15141E+00 rms(broyden)= 0.15063E+00
rms(prec ) = 0.16473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
2.5570 1.8535 1.8535 0.8289 0.8289 0.9604 0.9604 0.5787 0.5787 0.4655
0.4655 0.3780 0.2750 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37386.35567825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39203110
PAW double counting = 35060.94860198 -34391.51162148
entropy T*S EENTRO = -0.04354652
eigenvalues EBANDS = -2612.23625222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10224744 eV
energy without entropy = -444.05870092 energy(sigma->0) = -444.08773193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1600174E-01 (-0.2689656E-02)
number of electron 326.0000042 magnetization
augmentation part 9.1907451 magnetization
Broyden mixing:
rms(total) = 0.35692E-01 rms(broyden)= 0.34435E-01
rms(prec ) = 0.37615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9482
2.6326 2.0030 2.0030 0.8697 0.8697 0.8829 0.8829 0.8688 0.6054 0.6054
0.6137 0.4733 0.3629 0.2746 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37385.81822680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36544929
PAW double counting = 34994.18494301 -34324.72559761
entropy T*S EENTRO = -0.06317742
eigenvalues EBANDS = -2612.73385412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08624570 eV
energy without entropy = -444.02306828 energy(sigma->0) = -444.06518656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8862196E-02 (-0.5079645E-03)
number of electron 326.0000041 magnetization
augmentation part 9.1799585 magnetization
Broyden mixing:
rms(total) = 0.26968E-01 rms(broyden)= 0.26283E-01
rms(prec ) = 0.29114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
2.8022 2.2156 2.2156 1.0158 1.0158 0.8056 0.8056 0.9095 0.9095 0.5749
0.5749 0.5045 0.4847 0.3649 0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37385.40746369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37306257
PAW double counting = 34999.44917495 -34329.99269645
entropy T*S EENTRO = -0.06750357
eigenvalues EBANDS = -2613.15389964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09510789 eV
energy without entropy = -444.02760432 energy(sigma->0) = -444.07260670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4635784E-02 (-0.3802599E-03)
number of electron 326.0000042 magnetization
augmentation part 9.1998759 magnetization
Broyden mixing:
rms(total) = 0.23297E-01 rms(broyden)= 0.23128E-01
rms(prec ) = 0.26708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
3.2206 2.3894 1.9882 1.0728 1.0728 0.8167 0.8167 0.9684 0.8309 0.8309
0.5793 0.5793 0.5448 0.4741 0.3638 0.2744 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37385.03356513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37503971
PAW double counting = 34992.24506095 -34322.78869629
entropy T*S EENTRO = -0.06685957
eigenvalues EBANDS = -2613.53494130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09974368 eV
energy without entropy = -444.03288411 energy(sigma->0) = -444.07745716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1606482E-02 (-0.5034535E-04)
number of electron 326.0000042 magnetization
augmentation part 9.2012490 magnetization
Broyden mixing:
rms(total) = 0.24019E-01 rms(broyden)= 0.24010E-01
rms(prec ) = 0.27583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
3.9179 2.4148 1.8499 1.1163 1.1163 1.2383 0.8297 0.8297 1.0012 0.8254
0.8254 0.5788 0.5788 0.5248 0.4770 0.3642 0.2744 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37384.66882692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37135592
PAW double counting = 34989.39489226 -34319.93740243
entropy T*S EENTRO = -0.06736076
eigenvalues EBANDS = -2613.89822618
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10135016 eV
energy without entropy = -444.03398940 energy(sigma->0) = -444.07889657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1730364E-02 (-0.7021311E-04)
number of electron 326.0000041 magnetization
augmentation part 9.1936426 magnetization
Broyden mixing:
rms(total) = 0.20742E-01 rms(broyden)= 0.20540E-01
rms(prec ) = 0.22474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
4.2857 2.4821 1.9565 1.4414 1.1893 1.1893 0.8316 0.8316 0.9263 0.9263
0.7297 0.7297 0.5782 0.5782 0.5188 0.4780 0.3642 0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37384.25359994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37668790
PAW double counting = 34996.03764737 -34326.58179656
entropy T*S EENTRO = -0.06976258
eigenvalues EBANDS = -2614.31647465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10308052 eV
energy without entropy = -444.03331795 energy(sigma->0) = -444.07982633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5962991E-03 (-0.2968389E-04)
number of electron 326.0000041 magnetization
augmentation part 9.1910288 magnetization
Broyden mixing:
rms(total) = 0.15604E-01 rms(broyden)= 0.15590E-01
rms(prec ) = 0.16669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
4.8356 2.7565 1.9610 1.9610 1.1391 1.1391 0.8446 0.8446 1.0807 0.7751
0.7751 0.8191 0.8191 0.5788 0.5788 0.5254 0.4770 0.3642 0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37383.97772061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37497803
PAW double counting = 35001.70121087 -34332.24684884
entropy T*S EENTRO = -0.06914713
eigenvalues EBANDS = -2614.59036708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10367682 eV
energy without entropy = -444.03452969 energy(sigma->0) = -444.08062778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.5137524E-03 (-0.3455649E-04)
number of electron 326.0000041 magnetization
augmentation part 9.1895742 magnetization
Broyden mixing:
rms(total) = 0.43783E-02 rms(broyden)= 0.41916E-02
rms(prec ) = 0.44223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
5.3900 2.7847 2.3050 1.8113 1.3244 1.3244 0.8487 0.8487 0.9819 0.8665
0.8665 0.8143 0.8143 0.8385 0.5788 0.5788 0.5242 0.4771 0.3642 0.2743
0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37383.78789402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37368106
PAW double counting = 35007.23128469 -34337.77915217
entropy T*S EENTRO = -0.06774486
eigenvalues EBANDS = -2614.77858324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10419058 eV
energy without entropy = -444.03644572 energy(sigma->0) = -444.08160896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.5002356E-03 (-0.8573858E-05)
number of electron 326.0000041 magnetization
augmentation part 9.1882197 magnetization
Broyden mixing:
rms(total) = 0.35765E-02 rms(broyden)= 0.35352E-02
rms(prec ) = 0.39169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
5.7079 3.0305 2.3870 1.6902 1.4202 1.4202 1.0410 0.8455 0.8455 0.9114
0.9114 0.7939 0.7939 0.8203 0.8203 0.5788 0.5788 0.5244 0.4771 0.3642
0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37383.70880202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37433476
PAW double counting = 35009.50997439 -34340.05921912
entropy T*S EENTRO = -0.06739875
eigenvalues EBANDS = -2614.85779802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10469081 eV
energy without entropy = -444.03729206 energy(sigma->0) = -444.08222456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1737935E-03 (-0.2002129E-05)
number of electron 326.0000041 magnetization
augmentation part 9.1887007 magnetization
Broyden mixing:
rms(total) = 0.39945E-02 rms(broyden)= 0.39389E-02
rms(prec ) = 0.43391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
6.6538 3.0738 2.4870 1.8149 1.8149 1.2224 1.2224 1.0316 1.0316 0.8432
0.8432 0.7943 0.7943 0.8643 0.8732 0.8732 0.5788 0.5788 0.5245 0.4771
0.3642 0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37383.66114628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37311772
PAW double counting = 35009.44278094 -34339.99187015
entropy T*S EENTRO = -0.06674838
eigenvalues EBANDS = -2614.90521640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10486460 eV
energy without entropy = -444.03811622 energy(sigma->0) = -444.08261514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.9827380E-04 (-0.6158975E-05)
number of electron 326.0000041 magnetization
augmentation part 9.1901949 magnetization
Broyden mixing:
rms(total) = 0.14382E-02 rms(broyden)= 0.13963E-02
rms(prec ) = 0.15693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
6.6340 3.2252 2.4195 1.6803 1.6803 1.4415 1.4415 1.0008 1.0008 0.8435
0.8435 0.9192 0.9192 0.7851 0.7851 0.5788 0.5788 0.7714 0.6878 0.5245
0.4771 0.3642 0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37383.62299464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37195073
PAW double counting = 35007.35238041 -34337.90039519
entropy T*S EENTRO = -0.06728431
eigenvalues EBANDS = -2614.94283782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10496288 eV
energy without entropy = -444.03767856 energy(sigma->0) = -444.08253477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3233885E-04 (-0.1333582E-05)
number of electron 326.0000041 magnetization
augmentation part 9.1898109 magnetization
Broyden mixing:
rms(total) = 0.11804E-02 rms(broyden)= 0.11733E-02
rms(prec ) = 0.12498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
6.8456 3.3288 2.5473 1.9335 1.9335 1.4287 1.4287 1.0089 1.0089 0.8430
0.8430 0.9461 0.9461 0.7921 0.7921 0.8957 0.8256 0.8256 0.5788 0.5788
0.5245 0.4771 0.3642 0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37383.60135920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37177662
PAW double counting = 35006.74881464 -34337.29675044
entropy T*S EENTRO = -0.06735084
eigenvalues EBANDS = -2614.96434395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10499522 eV
energy without entropy = -444.03764438 energy(sigma->0) = -444.08254494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2522079E-04 (-0.8072714E-06)
number of electron 326.0000041 magnetization
augmentation part 9.1894510 magnetization
Broyden mixing:
rms(total) = 0.16440E-02 rms(broyden)= 0.16200E-02
rms(prec ) = 0.17455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
7.1508 3.5948 2.5457 2.1420 2.1420 1.4747 1.4747 1.1134 1.1134 0.9997
0.9997 0.8439 0.8439 0.9999 0.7889 0.7889 0.8047 0.8047 0.7908 0.5788
0.5788 0.5245 0.4771 0.3642 0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37383.58869227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37206980
PAW double counting = 35006.90512454 -34337.45352645
entropy T*S EENTRO = -0.06700333
eigenvalues EBANDS = -2614.97721068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10502044 eV
energy without entropy = -444.03801711 energy(sigma->0) = -444.08268599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1551418E-04 (-0.5451664E-06)
number of electron 326.0000041 magnetization
augmentation part 9.1896546 magnetization
Broyden mixing:
rms(total) = 0.14279E-02 rms(broyden)= 0.14267E-02
rms(prec ) = 0.15062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
7.2741 3.5574 2.5590 2.2305 2.2305 1.5529 1.5529 1.0413 1.0413 1.0771
1.0771 0.8421 0.8421 0.9761 0.7859 0.7859 0.8680 0.8680 0.5788 0.5788
0.7653 0.7249 0.5245 0.4771 0.3642 0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37383.57858072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37179719
PAW double counting = 35006.53800674 -34337.08653079
entropy T*S EENTRO = -0.06703410
eigenvalues EBANDS = -2614.98691222
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10503595 eV
energy without entropy = -444.03800186 energy(sigma->0) = -444.08269125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2901066E-05 (-0.1213748E-06)
number of electron 326.0000041 magnetization
augmentation part 9.1896546 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22712.82234374
-Hartree energ DENC = -37383.57085205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37188256
PAW double counting = 35006.42321130 -34336.97153848
entropy T*S EENTRO = -0.06718623
eigenvalues EBANDS = -2614.99477390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10503885 eV
energy without entropy = -444.03785262 energy(sigma->0) = -444.08264344
--------------------------------------------------------------------------------------------------------
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 -89.9354 2 -89.9688 3 -89.9352 4 -89.9361 5 -90.0890
6 -90.1073 7 -89.8195 8 -90.2764 9 -89.8124 10 -90.2687
11 -90.2903 12 -89.9111 13 -89.9385 14 -89.9210 15 -89.9958
16 -90.0974 17 -90.0790 18 -89.9237 19 -90.2649 20 -89.9429
21 -90.2770 22 -89.9345 23 -89.9835 24 -89.9364 25 -89.9360
26 -90.1540 27 -90.0931 28 -89.7836 29 -90.2804 30 -89.8096
31 -90.2690 32 -89.9167 33 -89.9402 34 -89.9172 35 -89.9874
36 -90.0315 37 -90.1441 38 -89.9441 39 -90.2655 40 -89.9488
41 -90.2757 42 -90.2433 43 -76.6251 44 -76.8685 45 -77.0470
46 -77.0477 47 -76.7905 48 -76.5848 49 -77.0478 50 -77.0507
51 -76.5578 52 -76.8300 53 -77.0409 54 -77.0456 55 -76.8459
56 -76.5824 57 -77.0467 58 -77.0440 59 -40.0605 60 -40.3491
61 -40.3804 62 -39.9970 63 -40.3946 64 -40.3763 65 -40.3548
66 -40.3234 67 -39.9793 68 -40.3565 69 -40.3765 70 -40.0004
71 -40.3796 72 -40.3485 73 -37.0610 74 -68.1876 75 -80.6602
76 -80.3804 77 -80.3573 78 -80.9695 79 -77.7037 80 -77.6776
E-fermi : -0.9885 XC(G=0): -5.5464 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2237 2.00000
2 -24.9955 2.00000
3 -24.5353 2.00000
4 -24.3960 2.00000
5 -21.7888 2.00000
6 -21.7451 2.00000
7 -21.7449 2.00000
8 -21.6497 2.00000
9 -21.2563 2.00000
10 -21.2560 2.00000
11 -21.2538 2.00000
12 -21.2528 2.00000
13 -21.0795 2.00000
14 -21.0470 2.00000
15 -20.8830 2.00000
16 -20.8169 2.00000
17 -20.7984 2.00000
18 -20.7565 2.00000
19 -20.7359 2.00000
20 -20.6007 2.00000
21 -20.4954 2.00000
22 -20.3614 2.00000
23 -15.4247 2.00000
24 -12.4442 2.00000
25 -11.7548 2.00000
26 -11.4462 2.00000
27 -11.3672 2.00000
28 -11.0084 2.00000
29 -10.9950 2.00000
30 -10.8118 2.00000
31 -10.6860 2.00000
32 -10.5071 2.00000
33 -10.4818 2.00000
34 -10.3799 2.00000
35 -10.3708 2.00000
36 -10.2713 2.00000
37 -10.2232 2.00000
38 -10.1498 2.00000
39 -10.1264 2.00000
40 -10.1110 2.00000
41 -9.7836 2.00000
42 -9.7276 2.00000
43 -9.7176 2.00000
44 -9.6927 2.00000
45 -9.5646 2.00000
46 -9.3940 2.00000
47 -9.3345 2.00000
48 -9.2388 2.00000
49 -9.1567 2.00000
50 -8.9319 2.00000
51 -8.9106 2.00000
52 -8.7693 2.00000
53 -8.7382 2.00000
54 -8.5349 2.00000
55 -8.3748 2.00000
56 -8.1839 2.00000
57 -8.0789 2.00000
58 -7.9793 2.00000
59 -7.8796 2.00000
60 -7.8648 2.00000
61 -7.7519 2.00000
62 -7.7144 2.00000
63 -7.6413 2.00000
64 -7.5355 2.00000
65 -7.2112 2.00000
66 -7.1205 2.00000
67 -7.0593 2.00000
68 -7.0112 2.00000
69 -6.9674 2.00000
70 -6.9400 2.00000
71 -6.9103 2.00000
72 -6.8429 2.00000
73 -6.8238 2.00000
74 -6.7283 2.00000
75 -6.6740 2.00000
76 -6.6013 2.00000
77 -6.4645 2.00000
78 -6.3660 2.00000
79 -6.3151 2.00000
80 -6.1054 2.00000
81 -5.9566 2.00000
82 -5.9085 2.00000
83 -5.8312 2.00000
84 -5.7909 2.00000
85 -5.7662 2.00000
86 -5.7276 2.00000
87 -5.6776 2.00000
88 -5.6459 2.00000
89 -5.5966 2.00000
90 -5.4992 2.00000
91 -5.4042 2.00000
92 -5.3435 2.00000
93 -5.2256 2.00000
94 -5.1551 2.00000
95 -5.1122 2.00000
96 -5.0735 2.00000
97 -5.0715 2.00000
98 -5.0150 2.00000
99 -4.9381 2.00000
100 -4.8814 2.00000
101 -4.8254 2.00000
102 -4.8039 2.00000
103 -4.7729 2.00000
104 -4.7520 2.00000
105 -4.7124 2.00000
106 -4.7023 2.00000
107 -4.6698 2.00000
108 -4.6243 2.00000
109 -4.5900 2.00000
110 -4.5478 2.00000
111 -4.5289 2.00000
112 -4.4860 2.00000
113 -4.4577 2.00000
114 -4.4489 2.00000
115 -4.4042 2.00000
116 -4.2851 2.00000
117 -4.2643 2.00000
118 -4.1959 2.00000
119 -4.1916 2.00000
120 -4.1278 2.00000
121 -4.1097 2.00000
122 -4.0668 2.00000
123 -3.8305 2.00000
124 -3.8139 2.00000
125 -3.7873 2.00000
126 -3.7771 2.00000
127 -3.6614 2.00000
128 -3.6076 2.00000
129 -3.5714 2.00000
130 -3.5606 2.00000
131 -3.5298 2.00000
132 -3.5189 2.00000
133 -3.2816 2.00000
134 -3.2360 2.00000
135 -2.9365 2.00000
136 -2.7221 2.00000
137 -2.7027 2.00000
138 -2.6283 2.00000
139 -2.5377 2.00000
140 -2.4214 2.00000
141 -2.4057 2.00000
142 -2.3941 2.00000
143 -2.3740 2.00000
144 -2.3265 2.00000
145 -2.3181 2.00000
146 -2.3030 2.00000
147 -2.2726 2.00000
148 -2.2568 2.00000
149 -2.2100 2.00000
150 -2.1718 2.00000
151 -2.0451 2.00000
152 -2.0299 2.00000
153 -1.9715 2.00000
154 -1.9060 2.00000
155 -1.8791 2.00000
156 -1.8202 2.00000
157 -1.7154 2.00000
158 -1.5278 2.00092
159 -1.3990 2.01344
160 -1.2627 2.06557
161 -1.0959 1.77922
162 -1.0516 1.50562
163 -0.9807 0.93394
164 -0.7281 -0.06926
165 0.2231 -0.00000
166 0.5444 -0.00000
167 0.5506 -0.00000
168 0.6171 -0.00000
169 0.6208 -0.00000
170 0.6265 -0.00000
171 0.8063 -0.00000
172 0.8300 -0.00000
173 0.8737 -0.00000
174 0.9104 -0.00000
175 0.9722 -0.00000
176 1.1123 -0.00000
177 1.1304 -0.00000
178 1.2838 -0.00000
179 1.4808 -0.00000
180 1.5061 -0.00000
181 1.6170 -0.00000
182 1.6254 -0.00000
183 1.9822 -0.00000
184 1.9888 -0.00000
185 2.0511 -0.00000
186 2.1323 -0.00000
187 2.1694 -0.00000
188 2.1924 -0.00000
189 2.3160 -0.00000
190 2.3577 -0.00000
191 2.3762 -0.00000
192 2.3976 -0.00000
193 2.4365 -0.00000
194 2.4685 -0.00000
195 2.5000 -0.00000
196 2.7174 -0.00000
197 2.7222 -0.00000
198 2.7790 -0.00000
199 2.9032 -0.00000
200 3.0580 -0.00000
201 3.0827 -0.00000
202 3.0914 -0.00000
203 3.1024 -0.00000
204 3.1164 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2226 2.00000
2 -24.9954 2.00000
3 -24.5346 2.00000
4 -24.3956 2.00000
5 -21.7444 2.00000
6 -21.6322 2.00000
7 -21.6291 2.00000
8 -21.5983 2.00000
9 -21.5958 2.00000
10 -21.4901 2.00000
11 -21.4628 2.00000
12 -20.9381 2.00000
13 -20.9350 2.00000
14 -20.8990 2.00000
15 -20.8952 2.00000
16 -20.8757 2.00000
17 -20.8112 2.00000
18 -20.7365 2.00000
19 -20.6727 2.00000
20 -20.6554 2.00000
21 -20.5823 2.00000
22 -20.3607 2.00000
23 -15.4239 2.00000
24 -11.9160 2.00000
25 -11.9092 2.00000
26 -11.2744 2.00000
27 -11.2685 2.00000
28 -11.0522 2.00000
29 -11.0232 2.00000
30 -10.9061 2.00000
31 -10.8986 2.00000
32 -10.7989 2.00000
33 -10.6960 2.00000
34 -10.6068 2.00000
35 -10.5892 2.00000
36 -10.4233 2.00000
37 -10.3729 2.00000
38 -10.3666 2.00000
39 -10.3202 2.00000
40 -9.7922 2.00000
41 -9.7742 2.00000
42 -9.7523 2.00000
43 -9.6467 2.00000
44 -9.6304 2.00000
45 -9.4853 2.00000
46 -9.4719 2.00000
47 -9.4682 2.00000
48 -9.4125 2.00000
49 -9.3498 2.00000
50 -8.7511 2.00000
51 -8.7458 2.00000
52 -8.6881 2.00000
53 -8.5403 2.00000
54 -8.5294 2.00000
55 -8.4427 2.00000
56 -8.3345 2.00000
57 -8.1139 2.00000
58 -7.9050 2.00000
59 -7.8127 2.00000
60 -7.6236 2.00000
61 -7.6155 2.00000
62 -7.5422 2.00000
63 -7.5207 2.00000
64 -7.4032 2.00000
65 -7.2874 2.00000
66 -7.0467 2.00000
67 -6.9579 2.00000
68 -6.8943 2.00000
69 -6.8212 2.00000
70 -6.7561 2.00000
71 -6.7351 2.00000
72 -6.6767 2.00000
73 -6.5763 2.00000
74 -6.4392 2.00000
75 -6.1893 2.00000
76 -6.1004 2.00000
77 -6.0463 2.00000
78 -6.0405 2.00000
79 -6.0001 2.00000
80 -5.9250 2.00000
81 -5.8641 2.00000
82 -5.8578 2.00000
83 -5.7341 2.00000
84 -5.7027 2.00000
85 -5.6665 2.00000
86 -5.5825 2.00000
87 -5.5459 2.00000
88 -5.5269 2.00000
89 -5.4850 2.00000
90 -5.4498 2.00000
91 -5.4408 2.00000
92 -5.3892 2.00000
93 -5.3293 2.00000
94 -5.2691 2.00000
95 -5.2467 2.00000
96 -5.1836 2.00000
97 -5.0828 2.00000
98 -5.0659 2.00000
99 -5.0212 2.00000
100 -5.0067 2.00000
101 -4.9657 2.00000
102 -4.9525 2.00000
103 -4.9282 2.00000
104 -4.7835 2.00000
105 -4.7704 2.00000
106 -4.7399 2.00000
107 -4.7326 2.00000
108 -4.7017 2.00000
109 -4.6090 2.00000
110 -4.5961 2.00000
111 -4.5770 2.00000
112 -4.5122 2.00000
113 -4.4881 2.00000
114 -4.4059 2.00000
115 -4.3769 2.00000
116 -4.3010 2.00000
117 -4.2958 2.00000
118 -4.2617 2.00000
119 -4.2442 2.00000
120 -4.1356 2.00000
121 -4.1275 2.00000
122 -4.0533 2.00000
123 -4.0112 2.00000
124 -3.9736 2.00000
125 -3.9149 2.00000
126 -3.9080 2.00000
127 -3.8799 2.00000
128 -3.7582 2.00000
129 -3.7172 2.00000
130 -3.5300 2.00000
131 -3.5067 2.00000
132 -3.4339 2.00000
133 -3.4134 2.00000
134 -3.3396 2.00000
135 -3.3341 2.00000
136 -3.1731 2.00000
137 -3.1699 2.00000
138 -3.1565 2.00000
139 -3.1015 2.00000
140 -2.9860 2.00000
141 -2.9620 2.00000
142 -2.9012 2.00000
143 -2.7639 2.00000
144 -2.6848 2.00000
145 -2.4171 2.00000
146 -2.4140 2.00000
147 -2.3130 2.00000
148 -2.2966 2.00000
149 -2.2693 2.00000
150 -2.2380 2.00000
151 -2.2266 2.00000
152 -2.1351 2.00000
153 -2.1236 2.00000
154 -2.0416 2.00000
155 -1.9913 2.00000
156 -1.9636 2.00000
157 -1.9285 2.00000
158 -1.9054 2.00000
159 -1.9018 2.00000
160 -1.7774 2.00000
161 -1.7482 2.00000
162 -1.3967 2.01398
163 -1.0921 1.75966
164 -0.9905 1.01637
165 0.2927 -0.00000
166 0.3054 -0.00000
167 0.7627 -0.00000
168 0.7668 -0.00000
169 1.4447 -0.00000
170 1.4784 -0.00000
171 1.5386 -0.00000
172 1.5452 -0.00000
173 1.5580 -0.00000
174 1.5728 -0.00000
175 1.7060 -0.00000
176 1.7130 -0.00000
177 1.8961 -0.00000
178 1.9088 -0.00000
179 2.1125 -0.00000
180 2.1353 -0.00000
181 2.1652 -0.00000
182 2.1809 -0.00000
183 2.2798 -0.00000
184 2.2819 -0.00000
185 2.2978 -0.00000
186 2.3086 -0.00000
187 2.3257 -0.00000
188 2.3344 -0.00000
189 2.5183 -0.00000
190 2.5218 -0.00000
191 2.5468 -0.00000
192 2.5571 -0.00000
193 2.7266 -0.00000
194 2.7490 -0.00000
195 3.2411 -0.00000
196 3.2506 -0.00000
197 3.3349 -0.00000
198 3.3467 -0.00000
199 3.4033 -0.00000
200 3.4213 -0.00000
201 3.4380 -0.00000
202 3.4492 -0.00000
203 3.5479 -0.00000
204 3.5778 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2232 2.00000
2 -24.9949 2.00000
3 -24.5349 2.00000
4 -24.3957 2.00000
5 -21.7730 2.00000
6 -21.7615 2.00000
7 -21.7447 2.00000
8 -21.6494 2.00000
9 -21.2556 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 33141.64794-27915.69430 32157.78685 70.28772 -43.77059 -50.00029
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Total -4.2962542 -18.6805325 -17.0846390 -0.7843186 0.6468250 -0.4843082
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.210E+02 0.616E+01 -.222E-04 -.287E-02 0.321E-03
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.565E+02 0.238E+02 0.210E+02 -.644E+01 -.221E-04 -.362E-02 -.821E-03
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0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.644E+03 -.570E+02 0.238E+02 0.209E+02 0.637E+01 -.299E-04 -.389E-02 0.280E-03
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.152E-04 -.316E-02 0.210E-03
0.401E+02 -.859E+02 0.313E+02 -.452E+02 0.868E+02 -.358E+02 0.509E+01 -.943E+00 0.449E+01 -.123E-03 0.977E-03 -.570E-04
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0.420E+02 -.856E+02 -.287E+02 -.471E+02 0.868E+02 0.331E+02 0.513E+01 -.111E+01 -.443E+01 -.336E-04 0.968E-03 0.676E-04
0.498E+02 -.114E+03 -.451E+01 -.558E+02 0.119E+03 0.255E+01 0.597E+01 -.519E+01 0.202E+01 0.254E-03 0.114E-02 -.309E-03
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0.373E+02 -.824E+02 0.300E+02 -.424E+02 0.834E+02 -.343E+02 0.511E+01 -.959E+00 0.440E+01 -.130E-03 0.108E-02 -.614E-04
-.413E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.844E+00 -.467E+01 -.174E-04 -.462E-03 0.387E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.880E+00 0.470E+01 -.216E-04 -.585E-03 -.684E-04
0.346E+02 -.855E+02 -.331E+02 -.397E+02 0.866E+02 0.375E+02 0.504E+01 -.104E+01 -.444E+01 -.173E-03 0.100E-02 0.130E-03
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-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.849E+00 0.465E+01 -.214E-04 -.473E-03 0.643E-04
0.584E+01 -.619E+02 -.245E+01 -.516E+01 0.582E+02 0.131E+01 -.884E+00 0.512E+01 0.144E+01 0.153E-02 -.432E-03 -.205E-02
0.174E+02 -.490E+03 -.286E+02 -.193E+02 0.501E+03 0.303E+02 0.207E+01 -.102E+02 -.179E+01 0.443E-02 0.101E-01 -.578E-02
-.215E+03 -.754E+03 -.728E+02 0.258E+03 0.768E+03 0.663E+02 -.428E+02 -.137E+02 0.644E+01 -.368E-02 0.935E-02 -.588E-02
-.258E+01 -.757E+03 0.352E+03 0.106E+02 0.774E+03 -.398E+03 -.812E+01 -.175E+02 0.458E+02 0.547E-02 0.112E-01 0.703E-02
0.478E+02 -.782E+03 -.336E+03 -.586E+02 0.798E+03 0.380E+03 0.107E+02 -.163E+02 -.439E+02 -.897E-03 0.662E-02 -.595E-02
0.195E+03 -.744E+03 0.382E+02 -.235E+03 0.756E+03 -.291E+02 0.397E+02 -.118E+02 -.915E+01 0.235E-02 0.905E-02 0.129E-02
0.854E+02 -.850E+03 -.122E+03 -.908E+02 0.890E+03 0.131E+03 0.529E+01 -.409E+02 -.857E+01 0.617E-02 -.582E-02 -.892E-02
-.156E+03 -.812E+03 0.213E+03 0.159E+03 0.817E+03 -.216E+03 -.227E+01 -.488E+01 0.260E+01 -.171E-02 -.164E-03 0.387E-02
-----------------------------------------------------------------------------------------------
-.707E+02 0.515E+02 0.204E+02 0.853E-13 0.682E-12 0.284E-13 0.707E+02 -.516E+02 -.204E+02 0.145E-01 0.987E-01 -.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50073 7.77830 0.68219 0.001055 -0.006728 0.000772
6.50356 9.75372 4.81764 0.014792 -0.004554 0.017245
0.75306 7.77507 2.09143 0.001135 0.003282 0.004143
0.75441 9.70338 3.44530 0.007240 0.002493 -0.008195
6.55540 13.70884 4.73403 0.030997 0.014373 0.002791
0.79594 13.61201 3.33139 0.014268 -0.007955 0.007920
6.50520 11.60735 0.70839 0.024543 0.066746 -0.055055
6.47484 5.80741 4.79227 0.001327 -0.002946 -0.001560
0.76171 11.60784 2.08987 0.011990 0.014432 0.028065
0.72660 5.78838 3.40194 0.001919 -0.000065 -0.000400
2.56264 16.68521 5.69674 0.144416 -0.083747 -0.028143
6.50380 7.79190 6.11783 -0.000815 0.005089 -0.005068
6.50653 9.71511 10.17576 -0.001536 -0.008286 0.007719
0.75590 7.80253 7.51928 0.004370 0.016012 0.000388
0.76180 9.78055 8.80700 0.004789 0.051231 -0.036796
6.50662 13.60841 10.28520 -0.006929 0.015234 -0.022182
0.76312 13.72191 8.91757 0.065186 0.056372 -0.002034
6.51367 11.75189 6.08864 0.005465 -0.004623 0.057212
6.47519 5.78719 10.21662 -0.002985 -0.003598 0.001385
0.75887 11.78357 7.51368 0.010970 -0.047038 -0.022725
0.72819 5.80905 8.83052 0.000511 -0.002812 0.004886
2.66932 7.77733 0.68264 -0.000270 0.000280 0.001740
2.67435 9.75039 4.81293 -0.015139 0.042179 0.034882
4.58534 7.77811 2.09089 -0.002579 -0.014887 -0.000963
4.59180 9.70308 3.44597 -0.013221 0.013744 -0.012658
2.71797 13.70293 4.72103 -0.039865 -0.409196 -0.242815
4.64119 13.63684 3.34399 -0.012968 -0.036451 0.001094
2.68584 11.60678 0.72029 -0.011600 -0.003231 -0.014585
2.64326 5.80138 4.79068 0.001432 0.003094 -0.004601
4.60187 11.61965 2.10852 -0.003218 0.022067 -0.002446
4.55921 5.79157 3.40140 0.001984 -0.006000 0.004102
2.66981 7.78691 6.11612 0.003928 0.027790 -0.011122
2.67831 9.71783 10.18161 -0.001512 -0.011888 -0.002021
4.58643 7.79700 7.51562 -0.000493 0.009761 0.006976
4.59201 9.77199 8.80324 -0.007966 0.001099 -0.006776
2.66615 13.59428 10.30517 0.094997 -0.017185 0.037073
4.57007 13.69095 8.90948 0.014616 -0.103837 0.100807
2.67842 11.74923 6.09635 -0.009739 0.041141 0.010933
2.64339 5.78643 10.21764 0.003467 -0.003486 -0.002671
4.59856 11.76073 7.50663 -0.026874 0.014087 -0.021500
4.55902 5.80581 8.83018 0.001889 -0.001260 0.000174
4.60496 16.73283 8.01386 0.189339 -0.257709 0.131611
2.74345 15.05451 5.61518 -0.188536 -0.169374 0.251638
0.85608 14.93010 2.29249 -0.020526 0.011930 -0.010129
2.55865 4.50428 5.86513 0.002507 0.005806 0.000060
0.64068 4.48085 2.33995 0.002168 -0.000591 0.002057
2.77792 14.90820 0.50466 -0.033325 -0.000799 0.025875
0.99520 15.17710 8.16677 -0.188301 -0.119556 0.022488
2.55724 4.48190 0.44569 0.002858 -0.000572 -0.000336
0.64299 4.52332 7.74288 0.003041 -0.003027 0.000641
6.53477 15.04730 5.69873 0.059459 -0.041956 0.021067
4.70617 14.93581 2.28871 0.002696 0.026683 -0.043344
6.38914 4.51166 5.86827 0.001325 0.000613 -0.000982
4.47460 4.48427 2.33915 0.001974 -0.000656 0.001637
6.60436 14.92581 0.48319 -0.017236 0.036089 0.038067
4.55421 15.08220 8.05997 0.024106 -0.040446 -0.034779
6.39001 4.48305 0.44506 0.001416 -0.002018 -0.001439
4.47357 4.51772 7.74513 0.003159 -0.000306 0.001270
0.09222 15.03258 1.63887 -0.001417 -0.005382 0.009327
7.15008 4.42542 6.51952 0.001271 -0.004855 -0.000617
1.39992 4.38948 1.68917 0.000077 -0.004826 -0.000118
2.01050 15.03468 1.14891 0.017108 0.022869 0.003692
0.25626 15.77521 7.93245 0.000498 -0.003945 0.068898
7.14861 4.39205 1.09689 0.000659 -0.004541 -0.000896
1.40531 4.43185 7.09399 0.001278 -0.007290 -0.001362
7.22632 15.74350 5.64977 -0.086392 0.049910 -0.052370
3.93381 15.04050 1.64330 0.005381 0.008180 0.024512
3.31880 4.41725 6.51693 0.002304 -0.003124 -0.000086
5.23315 4.39283 1.68745 0.000454 -0.003554 0.001101
5.84118 15.04346 1.13743 0.005316 0.009274 -0.011839
3.31642 4.39140 1.09671 0.000794 -0.004601 0.000409
5.23533 4.42951 7.09501 0.001681 -0.006517 -0.000705
3.35687 18.84707 7.07637 -0.206979 1.452789 0.294791
3.55807 17.31000 6.86221 0.122305 0.685012 -0.123722
6.15212 17.08775 7.81482 0.198552 0.052112 -0.061401
2.77379 17.17245 4.21478 -0.053909 0.271582 -0.573251
4.26233 17.22579 9.49067 -0.052376 0.067185 0.072377
0.99085 16.93220 5.99895 -0.043351 0.003189 -0.086953
3.19885 19.82821 7.32686 -0.103788 -0.931279 0.081615
4.55520 18.91359 5.49520 0.034833 -0.727036 0.125208
-----------------------------------------------------------------------------------
total drift: 0.014635 0.000409 -0.002032
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1050388535 eV
energy without entropy= -444.0378526201 energy(sigma->0) = -444.08264344
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.706 0.921 0.166 1.793
6 0.712 0.920 0.152 1.784
7 0.726 0.936 0.059 1.722
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.630 0.969 0.500 2.099
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.718
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.712 0.919 0.152 1.783
17 0.706 0.919 0.164 1.790
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.725 0.925 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.704 0.923 0.180 1.807
27 0.712 0.919 0.153 1.785
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.925 0.153 1.790
37 0.704 0.919 0.175 1.798
38 0.726 0.914 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.627 0.962 0.494 2.084
43 1.238 2.981 0.005 4.224
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 4.193
48 1.246 2.938 0.010 4.194
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.237 2.971 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.146 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
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 0.121 0.006 0.000 0.127
74 0.992 2.138 0.006 3.137
75 1.472 3.756 0.005 5.233
76 1.475 3.757 0.006 5.238
77 1.474 3.751 0.006 5.231
78 1.472 3.756 0.005 5.232
79 1.475 3.714 0.005 5.194
80 1.495 3.570 0.000 5.065
--------------------------------------------------
tot 61.82 110.42 5.06 177.30
total amount of memory used by VASP MPI-rank0 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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): 806.573
User time (sec): 804.478
System time (sec): 2.096
Elapsed time (sec): 806.724
Maximum memory used (kb): 1587396.
Average memory used (kb): N/A
Minor page faults: 189725
Major page faults: 0
Voluntary context switches: 9477