iterations/neb0_image06_iter68_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 23:24:12
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 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.38 19 2.39
2 0.850 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37
3 0.099 0.308 0.193- 4 2.36 22 2.37 1 2.37 10 2.38
4 0.099 0.384 0.319- 9 2.34 2 2.35 23 2.35 3 2.36
5 0.857 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.37
6 0.102 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.851 0.459 0.064- 13 2.34 30 2.35 9 2.35 16 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.35 7 2.35
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38
11 0.319 0.656 0.522- 76 1.59 43 1.59 78 1.60 74 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.35 33 2.35 14 2.36 20 2.37
16 0.852 0.538 0.948- 55 1.69 17 2.34 37 2.35 7 2.37
17 0.108 0.541 0.829- 48 1.67 36 2.34 16 2.34 20 2.40
18 0.851 0.463 0.564- 20 2.37 40 2.37 2 2.37 5 2.37
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.100 0.466 0.694- 38 2.37 18 2.37 15 2.37 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.35 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.38 31 2.39
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.538 0.430- 43 1.68 6 2.35 27 2.35 38 2.39
27 0.609 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.352 0.458 0.069- 33 2.34 36 2.34 30 2.35 9 2.35
29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.604 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37
36 0.355 0.536 0.954- 47 1.69 17 2.34 28 2.34 37 2.35
37 0.600 0.539 0.824- 56 1.68 36 2.35 16 2.35 40 2.38
38 0.349 0.463 0.565- 40 2.37 20 2.37 23 2.37 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 38 2.37 18 2.37 35 2.37 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.600 0.659 0.738- 77 1.59 75 1.59 56 1.60 74 1.77
43 0.347 0.594 0.514- 11 1.59 26 1.68
44 0.110 0.590 0.212- 59 1.01 6 1.69
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.366 0.589 0.048- 62 1.01 36 1.69
48 0.141 0.600 0.762- 63 0.97 17 1.67
49 0.335 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.591 0.534- 66 0.98 5 1.68
52 0.614 0.591 0.214- 67 1.01 27 1.69
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.860 0.591 0.044- 70 1.01 16 1.69
56 0.592 0.596 0.743- 42 1.60 37 1.68
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.042 0.619 0.726- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.931 0.622 0.514- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.429 0.756 0.657- 79 0.96
74 0.482 0.686 0.613- 80 1.45 11 1.76 42 1.77
75 0.794 0.679 0.717- 42 1.59
76 0.323 0.683 0.390- 11 1.59
77 0.526 0.684 0.862- 42 1.59
78 0.128 0.669 0.575- 11 1.60
79 0.425 0.794 0.669- 73 0.96
80 0.614 0.696 0.521- 74 1.45
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)
0.849343780 0.307847940 0.063425440
0.849686370 0.385125640 0.444443620
0.099380870 0.307630130 0.192713440
0.099177690 0.383638400 0.318756610
0.856549200 0.539621430 0.436985560
0.102104590 0.537005980 0.307212840
0.851308190 0.459289420 0.063694690
0.845462960 0.229845990 0.442046500
0.099102010 0.458459400 0.191852320
0.095337080 0.229209870 0.314178230
0.319217440 0.655954430 0.522181410
0.849713500 0.308008330 0.565405800
0.850368980 0.384242880 0.937963480
0.099782230 0.309267510 0.693711890
0.100059490 0.387520160 0.812301460
0.852378440 0.538467700 0.947553020
0.107819130 0.541498240 0.828632900
0.851030970 0.463348470 0.564130980
0.845552940 0.229166220 0.942435360
0.099709890 0.466287950 0.693550340
0.095765350 0.230340440 0.814973650
0.349244650 0.307617450 0.063412000
0.349459290 0.385461150 0.443800220
0.599176940 0.308011860 0.192906940
0.600200980 0.384160810 0.318869750
0.353856570 0.538057500 0.430293330
0.608521810 0.538081030 0.308968740
0.352256960 0.457786670 0.069330940
0.345267300 0.229978060 0.441875190
0.604258590 0.459043570 0.192399460
0.595374110 0.229433510 0.314239400
0.348920070 0.308259640 0.564637290
0.349381270 0.384087190 0.938872820
0.598883850 0.308424920 0.692912940
0.599486260 0.386163530 0.813163480
0.355211640 0.535998780 0.953865690
0.600244810 0.539307530 0.824262960
0.348892870 0.463333930 0.564706510
0.345575270 0.229070720 0.942579420
0.600055110 0.464180910 0.691568650
0.595398390 0.229817470 0.814892520
0.599639380 0.658724660 0.738448790
0.346741590 0.593788240 0.514287410
0.110056870 0.590065330 0.212430200
0.334774780 0.178463630 0.540719370
0.084485360 0.177364010 0.216212930
0.365698530 0.589142840 0.048000170
0.141108660 0.600069610 0.761972850
0.334590400 0.177389310 0.040923970
0.084822930 0.179417030 0.714469880
0.858378280 0.591321690 0.533633090
0.613633810 0.591037750 0.214072890
0.834603650 0.178325500 0.540906630
0.584790730 0.177648410 0.216068960
0.859827380 0.590751670 0.044377880
0.591594670 0.595777530 0.742845830
0.834688180 0.177431360 0.040694990
0.584800450 0.178756900 0.714755460
0.011466630 0.593305010 0.151013050
0.933601490 0.175311450 0.601333630
0.183254780 0.173953480 0.155850140
0.263972420 0.593945930 0.105874150
0.042420430 0.618567240 0.725584890
0.933474370 0.174049550 0.101067540
0.184095860 0.175897280 0.654392890
0.930519300 0.622036340 0.513732550
0.513423690 0.593806850 0.153265370
0.433861280 0.175087610 0.600918880
0.683584810 0.174286780 0.155692370
0.760784230 0.594264200 0.105465970
0.433410650 0.174115480 0.101301760
0.683934570 0.175491130 0.654471650
0.428604520 0.756364900 0.657350550
0.481955560 0.686000780 0.613121890
0.794239620 0.678759070 0.717481160
0.322511280 0.682501140 0.389726410
0.525948010 0.684372080 0.861615980
0.128401000 0.668848490 0.574731500
0.425456280 0.793921690 0.669226930
0.614368450 0.696019590 0.520502880
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)
0.84934378 0.30784794 0.06342544
0.84968637 0.38512564 0.44444362
0.09938087 0.30763013 0.19271344
0.09917769 0.38363840 0.31875661
0.85654920 0.53962143 0.43698556
0.10210459 0.53700598 0.30721284
0.85130819 0.45928942 0.06369469
0.84546296 0.22984599 0.44204650
0.09910201 0.45845940 0.19185232
0.09533708 0.22920987 0.31417823
0.31921744 0.65595443 0.52218141
0.84971350 0.30800833 0.56540580
0.85036898 0.38424288 0.93796348
0.09978223 0.30926751 0.69371189
0.10005949 0.38752016 0.81230146
0.85237844 0.53846770 0.94755302
0.10781913 0.54149824 0.82863290
0.85103097 0.46334847 0.56413098
0.84555294 0.22916622 0.94243536
0.09970989 0.46628795 0.69355034
0.09576535 0.23034044 0.81497365
0.34924465 0.30761745 0.06341200
0.34945929 0.38546115 0.44380022
0.59917694 0.30801186 0.19290694
0.60020098 0.38416081 0.31886975
0.35385657 0.53805750 0.43029333
0.60852181 0.53808103 0.30896874
0.35225696 0.45778667 0.06933094
0.34526730 0.22997806 0.44187519
0.60425859 0.45904357 0.19239946
0.59537411 0.22943351 0.31423940
0.34892007 0.30825964 0.56463729
0.34938127 0.38408719 0.93887282
0.59888385 0.30842492 0.69291294
0.59948626 0.38616353 0.81316348
0.35521164 0.53599878 0.95386569
0.60024481 0.53930753 0.82426296
0.34889287 0.46333393 0.56470651
0.34557527 0.22907072 0.94257942
0.60005511 0.46418091 0.69156865
0.59539839 0.22981747 0.81489252
0.59963938 0.65872466 0.73844879
0.34674159 0.59378824 0.51428741
0.11005687 0.59006533 0.21243020
0.33477478 0.17846363 0.54071937
0.08448536 0.17736401 0.21621293
0.36569853 0.58914284 0.04800017
0.14110866 0.60006961 0.76197285
0.33459040 0.17738931 0.04092397
0.08482293 0.17941703 0.71446988
0.85837828 0.59132169 0.53363309
0.61363381 0.59103775 0.21407289
0.83460365 0.17832550 0.54090663
0.58479073 0.17764841 0.21606896
0.85982738 0.59075167 0.04437788
0.59159467 0.59577753 0.74284583
0.83468818 0.17743136 0.04069499
0.58480045 0.17875690 0.71475546
0.01146663 0.59330501 0.15101305
0.93360149 0.17531145 0.60133363
0.18325478 0.17395348 0.15585014
0.26397242 0.59394593 0.10587415
0.04242043 0.61856724 0.72558489
0.93347437 0.17404955 0.10106754
0.18409586 0.17589728 0.65439289
0.93051930 0.62203634 0.51373255
0.51342369 0.59380685 0.15326537
0.43386128 0.17508761 0.60091888
0.68358481 0.17428678 0.15569237
0.76078423 0.59426420 0.10546597
0.43341065 0.17411548 0.10130176
0.68393457 0.17549113 0.65447165
0.42860452 0.75636490 0.65735055
0.48195556 0.68600078 0.61312189
0.79423962 0.67875907 0.71748116
0.32251128 0.68250114 0.38972641
0.52594801 0.68437208 0.86161598
0.12840100 0.66884849 0.57473150
0.42545628 0.79392169 0.66922693
0.61436845 0.69601959 0.52050288
position of ions in cartesian coordinates (Angst):
6.50860632 7.79661850 0.68735798
6.51123162 9.75376898 4.81655107
0.76156554 7.79110220 2.08848565
0.76000856 9.71610285 3.45444826
6.56382217 13.66656026 4.73572613
0.78243768 13.60032085 3.32934542
6.52365979 11.63205571 0.69027592
6.47886721 5.82112551 4.79057285
0.75942861 11.61103446 2.07915347
0.73057758 5.80501501 3.40483116
2.44619516 16.61283309 5.65901571
6.51143952 7.80068057 6.12744966
6.51646253 9.73141203 10.16495410
0.76464121 7.83257081 7.51793612
0.76676588 9.81441308 8.80312212
6.53186122 13.63734066 10.26887844
0.82622878 13.71409273 8.98011018
6.52153543 11.73485602 6.11363410
6.47955673 5.80390952 10.21341703
0.76408686 11.80930188 7.51618536
0.73385945 5.83364805 8.83208134
2.67629668 7.79078106 0.68721233
2.67794149 9.76226618 4.80957837
4.59155281 7.80076997 2.09058266
4.59940013 9.72933351 3.45567439
2.71163828 13.62695186 4.66320069
4.66316348 13.62754778 3.34837457
2.69938031 11.59399676 0.75135742
2.64581785 5.82447034 4.78871632
4.63049400 11.62582926 2.08508297
4.56241134 5.81067896 3.40549408
2.67380939 7.80704529 6.11912112
2.67734361 9.72746899 10.17480886
4.58930683 7.81123121 7.50927769
4.59392316 9.78005479 8.81246406
2.72202232 13.57481230 10.33729049
4.59973600 13.65861037 8.93275201
2.67360095 11.73448778 6.11987127
2.64817785 5.80149087 10.21497825
4.59828231 11.75593856 7.49470927
4.56259740 5.82040321 8.83120211
4.59509653 16.68299248 8.00276153
2.65711548 15.03839972 5.57346638
0.84337680 14.94411256 2.30216131
2.56541262 4.51980559 5.85991640
0.64741976 4.49195639 2.34315574
2.80238441 14.92074939 0.52019032
1.08132977 15.19748296 8.25769789
2.56399969 4.49259714 0.44350370
0.65000659 4.54395159 7.74289585
6.57783860 14.97593139 5.78312054
4.70233725 14.96874026 2.31996357
6.39565123 4.51630728 5.86194579
4.48130984 4.49915916 2.34159550
6.58894320 14.96149494 0.48093462
4.53344912 15.08878088 8.05041340
6.39629899 4.49366211 0.44102219
4.48138433 4.52723300 7.74599076
0.08786993 15.02616134 1.63656769
7.15428158 4.43997284 6.51680890
1.40429970 4.40558063 1.68898849
2.02284705 15.04239341 1.14738569
0.32507200 15.66595763 7.86335211
7.15330744 4.40801371 1.09529521
1.41074498 4.45480969 7.09182589
7.13066245 15.75381675 5.56745321
3.93441708 15.03887104 1.66097666
3.32472237 4.43430383 6.51231414
5.23837876 4.41402185 1.68727869
5.82996563 15.05045398 1.14296214
3.32126915 4.40968347 1.09783351
5.24105900 4.44452346 7.09267943
3.28443930 19.15584873 7.12387882
3.69327365 17.37379295 6.64456133
6.08633763 17.19038796 7.77552988
2.47143619 17.28516037 4.22356643
4.03039220 17.33254417 9.33755640
0.98394970 16.93939063 6.22851470
3.26031402 20.10701951 7.25258624
4.70796687 17.62753134 5.64082504
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2353
Maximum index for augmentation-charges 4211 (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 : 1696
total energy-change (2. order) : 0.2102675E+04 (-0.1160633E+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 = 23504.37526087
-Hartree energ DENC = -37677.40736253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54355018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02180570
eigenvalues EBANDS = -534.90225662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.67473908 eV
energy without entropy = 2102.69654478 energy(sigma->0) = 2102.68200765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2241424E+04 (-0.2151656E+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 = 23504.37526087
-Hartree energ DENC = -37677.40736253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54355018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00614516
eigenvalues EBANDS = -2776.35380642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.74885985 eV
energy without entropy = -138.75500501 energy(sigma->0) = -138.75090824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3237495E+03 (-0.3205356E+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 = 23504.37526087
-Hartree energ DENC = -37677.40736253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54355018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00333154
eigenvalues EBANDS = -3100.10044328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.49831033 eV
energy without entropy = -462.50164187 energy(sigma->0) = -462.49942084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1248415E+02 (-0.1242776E+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 = 23504.37526087
-Hartree energ DENC = -37677.40736253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54355018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00347418
eigenvalues EBANDS = -3112.58473599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.98246041 eV
energy without entropy = -474.98593458 energy(sigma->0) = -474.98361847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4476916E+00 (-0.4471959E+00)
number of electron 326.0000069 magnetization
augmentation part 11.8336972 magnetization
Broyden mixing:
rms(total) = 0.42254E+01 rms(broyden)= 0.42212E+01
rms(prec ) = 0.43792E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -37677.40736253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54355018
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348091
eigenvalues EBANDS = -3113.03243435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.43015204 eV
energy without entropy = -475.43363295 energy(sigma->0) = -475.43131234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2934720E+02 (-0.1260337E+02)
number of electron 326.0000059 magnetization
augmentation part 9.4987294 magnetization
Broyden mixing:
rms(total) = 0.24912E+01 rms(broyden)= 0.24903E+01
rms(prec ) = 0.25177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38071.38721179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44951656
PAW double counting = 19935.16669511 -19265.74457671
entropy T*S EENTRO = 0.00393195
eigenvalues EBANDS = -2708.82843964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08294944 eV
energy without entropy = -446.08688139 energy(sigma->0) = -446.08426009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1540467E+00 (-0.1582425E+01)
number of electron 326.0000060 magnetization
augmentation part 8.9395270 magnetization
Broyden mixing:
rms(total) = 0.10508E+01 rms(broyden)= 0.10506E+01
rms(prec ) = 0.10757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
1.1967 1.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38140.71377057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.34761732
PAW double counting = 28358.48879195 -27689.14548228
entropy T*S EENTRO = 0.00334418
eigenvalues EBANDS = -2645.47463183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.23699615 eV
energy without entropy = -446.24034033 energy(sigma->0) = -446.23811087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5031710E+00 (-0.1805338E+00)
number of electron 326.0000060 magnetization
augmentation part 9.1601908 magnetization
Broyden mixing:
rms(total) = 0.45040E+00 rms(broyden)= 0.45036E+00
rms(prec ) = 0.46374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
1.0399 1.0399 2.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38156.19668246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.29037964
PAW double counting = 31720.02353766 -31050.45575746
entropy T*S EENTRO = 0.00319528
eigenvalues EBANDS = -2631.65563285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73382512 eV
energy without entropy = -445.73702040 energy(sigma->0) = -445.73489021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5014287E-01 (-0.5177129E-01)
number of electron 326.0000060 magnetization
augmentation part 9.2183384 magnetization
Broyden mixing:
rms(total) = 0.84625E-01 rms(broyden)= 0.84593E-01
rms(prec ) = 0.89863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
2.4999 1.0951 1.0951 1.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38203.85943915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45695630
PAW double counting = 34802.91940926 -34133.56810981
entropy T*S EENTRO = 0.00321903
eigenvalues EBANDS = -2587.89285296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68368226 eV
energy without entropy = -445.68690129 energy(sigma->0) = -445.68475527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8814778E-02 (-0.1278017E-01)
number of electron 326.0000060 magnetization
augmentation part 9.1755486 magnetization
Broyden mixing:
rms(total) = 0.50236E-01 rms(broyden)= 0.50192E-01
rms(prec ) = 0.53806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
2.3878 1.7548 0.9961 1.0807 1.0807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38214.92250515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.20365867
PAW double counting = 35180.44433444 -34511.04619932
entropy T*S EENTRO = 0.00321083
eigenvalues EBANDS = -2577.63213158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69249704 eV
energy without entropy = -445.69570787 energy(sigma->0) = -445.69356731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4243044E-02 (-0.2007078E-02)
number of electron 326.0000060 magnetization
augmentation part 9.1901129 magnetization
Broyden mixing:
rms(total) = 0.18179E-01 rms(broyden)= 0.18164E-01
rms(prec ) = 0.21805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
2.5325 1.9790 1.1248 0.9694 1.0519 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38213.98369844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06847837
PAW double counting = 35026.85051257 -34357.33052257
entropy T*S EENTRO = 0.00319597
eigenvalues EBANDS = -2578.56184106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69674008 eV
energy without entropy = -445.69993605 energy(sigma->0) = -445.69780540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2430133E-02 (-0.5725484E-03)
number of electron 326.0000060 magnetization
augmentation part 9.1927757 magnetization
Broyden mixing:
rms(total) = 0.11330E-01 rms(broyden)= 0.11326E-01
rms(prec ) = 0.14400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.7791 2.4424 0.9473 1.1131 1.1131 1.0539 1.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38216.93115384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24388120
PAW double counting = 35032.97438522 -34363.45494815
entropy T*S EENTRO = 0.00319464
eigenvalues EBANDS = -2575.79166435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69917021 eV
energy without entropy = -445.70236485 energy(sigma->0) = -445.70023509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2384807E-02 (-0.3370437E-03)
number of electron 326.0000060 magnetization
augmentation part 9.1861119 magnetization
Broyden mixing:
rms(total) = 0.68011E-02 rms(broyden)= 0.67937E-02
rms(prec ) = 0.90035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
2.6873 2.2996 1.0550 1.0550 1.1036 1.1036 1.0029 1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38219.09626616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35049862
PAW double counting = 35019.06703822 -34349.54231096
entropy T*S EENTRO = 0.00319033
eigenvalues EBANDS = -2573.74084014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70155502 eV
energy without entropy = -445.70474535 energy(sigma->0) = -445.70261846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8452657E-03 (-0.5659657E-04)
number of electron 326.0000060 magnetization
augmentation part 9.1888224 magnetization
Broyden mixing:
rms(total) = 0.48927E-02 rms(broyden)= 0.48905E-02
rms(prec ) = 0.71927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
2.7913 2.2018 1.6317 1.1158 1.1158 1.0097 1.0097 0.9758 0.7843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38218.96747835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34165425
PAW double counting = 35012.20576995 -34342.68275227
entropy T*S EENTRO = 0.00319045
eigenvalues EBANDS = -2573.85991939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70240029 eV
energy without entropy = -445.70559074 energy(sigma->0) = -445.70346377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1883136E-02 (-0.4168376E-04)
number of electron 326.0000060 magnetization
augmentation part 9.1885699 magnetization
Broyden mixing:
rms(total) = 0.29342E-02 rms(broyden)= 0.29320E-02
rms(prec ) = 0.47730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
3.3859 2.3997 2.2656 1.0074 1.0074 1.0723 1.0723 1.1572 0.8733 0.7821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38219.56382335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37160184
PAW double counting = 35003.70138089 -34334.18941223
entropy T*S EENTRO = 0.00319015
eigenvalues EBANDS = -2573.28435580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70428342 eV
energy without entropy = -445.70747357 energy(sigma->0) = -445.70534680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2348335E-02 (-0.3980655E-04)
number of electron 326.0000060 magnetization
augmentation part 9.1894895 magnetization
Broyden mixing:
rms(total) = 0.26528E-02 rms(broyden)= 0.26514E-02
rms(prec ) = 0.33562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
3.9575 2.6115 2.3217 1.0008 1.0008 1.0628 1.0628 1.1178 1.1178 0.8948
0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38219.81088990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37766663
PAW double counting = 34991.12779334 -34321.61635783
entropy T*S EENTRO = 0.00318880
eigenvalues EBANDS = -2573.04516787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70663176 eV
energy without entropy = -445.70982056 energy(sigma->0) = -445.70769469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1075762E-02 (-0.2851987E-04)
number of electron 326.0000060 magnetization
augmentation part 9.1911897 magnetization
Broyden mixing:
rms(total) = 0.21089E-02 rms(broyden)= 0.21072E-02
rms(prec ) = 0.24572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
4.1859 2.5885 2.3583 1.0657 1.0657 1.1763 1.1763 1.0696 1.0080 1.0080
0.8512 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38219.66173211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37277847
PAW double counting = 34994.46747756 -34324.95366359
entropy T*S EENTRO = 0.00318867
eigenvalues EBANDS = -2573.19289158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70770752 eV
energy without entropy = -445.71089618 energy(sigma->0) = -445.70877041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4207736E-03 (-0.9887818E-05)
number of electron 326.0000060 magnetization
augmentation part 9.1907546 magnetization
Broyden mixing:
rms(total) = 0.16899E-02 rms(broyden)= 0.16883E-02
rms(prec ) = 0.19244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
5.1843 2.7461 2.1806 2.1806 1.0208 1.0208 1.0034 1.0034 1.1648 1.0222
1.0222 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38219.55739118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37466933
PAW double counting = 35004.40349012 -34334.88934575
entropy T*S EENTRO = 0.00318871
eigenvalues EBANDS = -2573.29987460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70812829 eV
energy without entropy = -445.71131700 energy(sigma->0) = -445.70919119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.3120332E-03 (-0.4253828E-05)
number of electron 326.0000060 magnetization
augmentation part 9.1903766 magnetization
Broyden mixing:
rms(total) = 0.11500E-02 rms(broyden)= 0.11496E-02
rms(prec ) = 0.12824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7087
6.2751 3.0222 2.3818 2.3467 1.0611 1.0611 0.9404 0.9404 1.0147 1.0147
0.9401 0.9401 0.9917 0.9917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38219.40906576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37338715
PAW double counting = 35009.41214503 -34339.89840670
entropy T*S EENTRO = 0.00318893
eigenvalues EBANDS = -2573.44682406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70844032 eV
energy without entropy = -445.71162926 energy(sigma->0) = -445.70950330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1106156E-03 (-0.3449407E-05)
number of electron 326.0000060 magnetization
augmentation part 9.1901775 magnetization
Broyden mixing:
rms(total) = 0.66951E-03 rms(broyden)= 0.66880E-03
rms(prec ) = 0.74610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
6.4688 3.0744 2.3667 2.3667 1.0430 1.0430 0.9894 0.9894 1.0739 1.0739
1.0020 1.0020 0.9294 0.9294 0.7317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38219.26847773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.37115498
PAW double counting = 35010.50109629 -34340.98731002
entropy T*S EENTRO = 0.00318910
eigenvalues EBANDS = -2573.58533863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70855094 eV
energy without entropy = -445.71174004 energy(sigma->0) = -445.70961397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3774664E-04 (-0.7494839E-06)
number of electron 326.0000060 magnetization
augmentation part 9.1901705 magnetization
Broyden mixing:
rms(total) = 0.42217E-03 rms(broyden)= 0.42193E-03
rms(prec ) = 0.49353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6957
6.9498 3.1030 2.3830 2.3830 1.0345 1.0345 1.3306 1.3306 0.9232 0.9232
1.0240 1.0240 0.9329 0.9329 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38219.19236778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36984277
PAW double counting = 35008.98794460 -34339.47363249
entropy T*S EENTRO = 0.00318910
eigenvalues EBANDS = -2573.66069996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70858869 eV
energy without entropy = -445.71177779 energy(sigma->0) = -445.70965172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4261201E-04 (-0.3884624E-06)
number of electron 326.0000060 magnetization
augmentation part 9.1902288 magnetization
Broyden mixing:
rms(total) = 0.30761E-03 rms(broyden)= 0.30752E-03
rms(prec ) = 0.36332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
7.3000 3.1801 2.4778 2.3693 2.1396 1.0038 1.0038 1.0123 1.0123 1.0636
1.0636 0.9407 0.9407 1.0418 1.0418 0.8521 0.8521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38219.10620880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36932932
PAW double counting = 35007.10554884 -34337.59105814
entropy T*S EENTRO = 0.00318908
eigenvalues EBANDS = -2573.74656667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70863130 eV
energy without entropy = -445.71182038 energy(sigma->0) = -445.70969433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3386583E-04 (-0.2222610E-06)
number of electron 326.0000060 magnetization
augmentation part 9.1901874 magnetization
Broyden mixing:
rms(total) = 0.24753E-03 rms(broyden)= 0.24747E-03
rms(prec ) = 0.27891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7528
7.5349 3.6693 2.7025 2.3095 2.3095 1.0515 1.0515 1.1761 1.1761 0.9666
0.9666 0.9816 0.9816 1.0546 0.9850 0.9850 0.8242 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38219.02787798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36979150
PAW double counting = 35006.07300318 -34336.55898638
entropy T*S EENTRO = 0.00318904
eigenvalues EBANDS = -2573.82491960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70866516 eV
energy without entropy = -445.71185420 energy(sigma->0) = -445.70972818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1651578E-04 (-0.2609001E-06)
number of electron 326.0000060 magnetization
augmentation part 9.1901384 magnetization
Broyden mixing:
rms(total) = 0.13190E-03 rms(broyden)= 0.13172E-03
rms(prec ) = 0.14983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
7.6458 3.8485 2.8159 2.3135 2.3135 1.0407 1.0407 1.1087 1.1087 0.9168
0.9168 1.0720 1.0720 0.9901 0.9901 0.9182 0.9182 0.8602 0.8602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38218.96782306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36957087
PAW double counting = 35006.17570658 -34336.66196323
entropy T*S EENTRO = 0.00318901
eigenvalues EBANDS = -2573.88449692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70868168 eV
energy without entropy = -445.71187069 energy(sigma->0) = -445.70974468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.6030063E-05 (-0.1108821E-06)
number of electron 326.0000060 magnetization
augmentation part 9.1901384 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23504.37526087
-Hartree energ DENC = -38218.94153983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36931234
PAW double counting = 35006.08502707 -34336.57107206
entropy T*S EENTRO = 0.00318900
eigenvalues EBANDS = -2573.91073929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70868771 eV
energy without entropy = -445.71187671 energy(sigma->0) = -445.70975071
--------------------------------------------------------------------------------------------------------
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 -89.2828 2 -89.3183 3 -89.2746 4 -89.3043 5 -89.6044
6 -89.5575 7 -89.2069 8 -89.6353 9 -89.1945 10 -89.6267
11 -91.4165 12 -89.2402 13 -89.2919 14 -89.2598 15 -89.3385
16 -89.5893 17 -89.5584 18 -89.3212 19 -89.6332 20 -89.3277
21 -89.6406 22 -89.2729 23 -89.3523 24 -89.2810 25 -89.3009
26 -89.7955 27 -89.5631 28 -89.1613 29 -89.6378 30 -89.1918
31 -89.6314 32 -89.2554 33 -89.2958 34 -89.2572 35 -89.3455
36 -89.5166 37 -89.8423 38 -89.3596 39 -89.6240 40 -89.3811
41 -89.6399 42 -91.3089 43 -76.9489 44 -76.4693 45 -76.4483
46 -76.4477 47 -76.4495 48 -76.3735 49 -76.4474 50 -76.4515
51 -76.4609 52 -76.4208 53 -76.4400 54 -76.4504 55 -76.4774
56 -76.9369 57 -76.4561 58 -76.4449 59 -39.6909 60 -39.7610
61 -39.7895 62 -39.7008 63 -40.4004 64 -39.7939 65 -39.7628
66 -40.5240 67 -39.5769 68 -39.7718 69 -39.7905 70 -39.6688
71 -39.7885 72 -39.7576 73 -39.4738 74 -71.0534 75 -81.4916
76 -81.3524 77 -81.3599 78 -81.9063 79 -79.2172 80 -81.9713
E-fermi : -0.0470 XC(G=0): -5.5265 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4916 2.00000
2 -26.1768 2.00000
3 -25.8449 2.00000
4 -25.4530 2.00000
5 -25.3738 2.00000
6 -23.5539 2.00000
7 -21.2471 2.00000
8 -21.1795 2.00000
9 -21.1361 2.00000
10 -21.0796 2.00000
11 -20.9777 2.00000
12 -20.7468 2.00000
13 -20.6755 2.00000
14 -20.6527 2.00000
15 -20.6515 2.00000
16 -20.6484 2.00000
17 -20.6474 2.00000
18 -20.6444 2.00000
19 -20.6430 2.00000
20 -20.2121 2.00000
21 -20.1515 2.00000
22 -20.1023 2.00000
23 -16.4968 2.00000
24 -11.8748 2.00000
25 -11.2630 2.00000
26 -11.1102 2.00000
27 -10.8090 2.00000
28 -10.7723 2.00000
29 -10.6309 2.00000
30 -10.3583 2.00000
31 -10.3074 2.00000
32 -10.1988 2.00000
33 -10.0643 2.00000
34 -9.8867 2.00000
35 -9.8750 2.00000
36 -9.7426 2.00000
37 -9.7321 2.00000
38 -9.6457 2.00000
39 -9.6227 2.00000
40 -9.5879 2.00000
41 -9.5135 2.00000
42 -9.3583 2.00000
43 -9.1642 2.00000
44 -9.1604 2.00000
45 -9.1208 2.00000
46 -9.0779 2.00000
47 -8.9379 2.00000
48 -8.9172 2.00000
49 -8.8905 2.00000
50 -8.6590 2.00000
51 -8.6221 2.00000
52 -8.5918 2.00000
53 -8.3302 2.00000
54 -8.3167 2.00000
55 -8.2101 2.00000
56 -8.1376 2.00000
57 -8.0965 2.00000
58 -7.9820 2.00000
59 -7.8028 2.00000
60 -7.7349 2.00000
61 -7.7005 2.00000
62 -7.5260 2.00000
63 -7.4647 2.00000
64 -7.3884 2.00000
65 -7.3239 2.00000
66 -7.2572 2.00000
67 -7.1479 2.00000
68 -7.1324 2.00000
69 -7.0909 2.00000
70 -6.8001 2.00000
71 -6.7110 2.00000
72 -6.6592 2.00000
73 -6.5930 2.00000
74 -6.5619 2.00000
75 -6.4841 2.00000
76 -6.4329 2.00000
77 -6.3944 2.00000
78 -6.3651 2.00000
79 -6.3103 2.00000
80 -6.2990 2.00000
81 -6.2878 2.00000
82 -6.2282 2.00000
83 -6.1155 2.00000
84 -6.0600 2.00000
85 -6.0387 2.00000
86 -5.8911 2.00000
87 -5.8600 2.00000
88 -5.7488 2.00000
89 -5.6876 2.00000
90 -5.5934 2.00000
91 -5.4380 2.00000
92 -5.3510 2.00000
93 -5.3144 2.00000
94 -5.2012 2.00000
95 -5.1878 2.00000
96 -5.1229 2.00000
97 -5.0823 2.00000
98 -5.0408 2.00000
99 -4.9471 2.00000
100 -4.8106 2.00000
101 -4.7749 2.00000
102 -4.7084 2.00000
103 -4.5907 2.00000
104 -4.5100 2.00000
105 -4.4801 2.00000
106 -4.4708 2.00000
107 -4.4520 2.00000
108 -4.3454 2.00000
109 -4.2914 2.00000
110 -4.2461 2.00000
111 -4.2103 2.00000
112 -4.1820 2.00000
113 -4.1403 2.00000
114 -4.1402 2.00000
115 -4.1334 2.00000
116 -4.0641 2.00000
117 -4.0312 2.00000
118 -4.0034 2.00000
119 -3.9466 2.00000
120 -3.8734 2.00000
121 -3.8469 2.00000
122 -3.7148 2.00000
123 -3.6510 2.00000
124 -3.5993 2.00000
125 -3.5767 2.00000
126 -3.3750 2.00000
127 -3.3240 2.00000
128 -3.3085 2.00000
129 -3.3039 2.00000
130 -3.2381 2.00000
131 -3.2324 2.00000
132 -3.1923 2.00000
133 -3.1158 2.00000
134 -3.0797 2.00000
135 -3.0191 2.00000
136 -2.9886 2.00000
137 -2.9626 2.00000
138 -2.7152 2.00000
139 -2.6736 2.00000
140 -2.6325 2.00000
141 -2.2425 2.00000
142 -2.2169 2.00000
143 -2.0962 2.00000
144 -1.9867 2.00000
145 -1.8699 2.00000
146 -1.8572 2.00000
147 -1.8258 2.00000
148 -1.8039 2.00000
149 -1.7419 2.00000
150 -1.7369 2.00000
151 -1.7074 2.00000
152 -1.7011 2.00000
153 -1.6698 2.00000
154 -1.6569 2.00000
155 -1.4597 2.00000
156 -1.4147 2.00000
157 -1.3830 2.00000
158 -1.3123 2.00000
159 -1.2054 2.00000
160 -0.9830 2.00000
161 -0.8670 2.00000
162 -0.5360 2.00295
163 -0.2140 1.99687
164 0.7824 -0.00000
165 1.1151 -0.00000
166 1.1348 -0.00000
167 1.1699 -0.00000
168 1.1896 -0.00000
169 1.1976 -0.00000
170 1.3338 -0.00000
171 1.3639 -0.00000
172 1.3888 -0.00000
173 1.4901 -0.00000
174 1.5187 -0.00000
175 1.6637 -0.00000
176 1.7012 -0.00000
177 1.7196 -0.00000
178 1.8653 -0.00000
179 1.9506 -0.00000
180 2.0171 -0.00000
181 2.1565 -0.00000
182 2.1674 -0.00000
183 2.5391 -0.00000
184 2.5572 -0.00000
185 2.6433 -0.00000
186 2.6594 -0.00000
187 2.7508 -0.00000
188 2.7538 -0.00000
189 2.8455 -0.00000
190 2.9078 -0.00000
191 2.9307 -0.00000
192 2.9582 -0.00000
193 2.9653 -0.00000
194 2.9812 -0.00000
195 3.0212 -0.00000
196 3.3060 -0.00000
197 3.3171 -0.00000
198 3.3924 -0.00000
199 3.4617 -0.00000
200 3.5725 -0.00000
201 3.6347 -0.00000
202 3.6856 -0.00000
203 3.7059 -0.00000
204 3.7392 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.4877 2.00000
2 -26.1836 2.00000
3 -25.8401 2.00000
4 -25.4510 2.00000
5 -25.3750 2.00000
6 -23.5530 2.00000
7 -21.0986 2.00000
8 -21.0746 2.00000
9 -21.0513 2.00000
10 -21.0226 2.00000
11 -21.0213 2.00000
12 -20.9892 2.00000
13 -20.9881 2.00000
14 -20.9775 2.00000
15 -20.7486 2.00000
16 -20.6516 2.00000
17 -20.3315 2.00000
18 -20.3309 2.00000
19 -20.2923 2.00000
20 -20.2901 2.00000
21 -20.2825 2.00000
22 -20.2384 2.00000
23 -16.4954 2.00000
24 -11.3755 2.00000
25 -11.3397 2.00000
26 -11.0750 2.00000
27 -10.8955 2.00000
28 -10.7141 2.00000
29 -10.5013 2.00000
30 -10.3945 2.00000
31 -10.3764 2.00000
32 -10.3171 2.00000
33 -10.2561 2.00000
34 -10.1621 2.00000
35 -10.0871 2.00000
36 -10.0144 2.00000
37 -9.8649 2.00000
38 -9.8060 2.00000
39 -9.7738 2.00000
40 -9.7126 2.00000
41 -9.5769 2.00000
42 -9.2423 2.00000
43 -9.1984 2.00000
44 -9.1554 2.00000
45 -9.0439 2.00000
46 -9.0026 2.00000
47 -8.9784 2.00000
48 -8.9331 2.00000
49 -8.8555 2.00000
50 -8.8506 2.00000
51 -8.7950 2.00000
52 -8.5274 2.00000
53 -8.3280 2.00000
54 -8.1871 2.00000
55 -8.1571 2.00000
56 -7.9708 2.00000
57 -7.9634 2.00000
58 -7.9076 2.00000
59 -7.8462 2.00000
60 -7.7714 2.00000
61 -7.6510 2.00000
62 -7.6303 2.00000
63 -7.5405 2.00000
64 -7.4719 2.00000
65 -7.1877 2.00000
66 -7.0605 2.00000
67 -6.9940 2.00000
68 -6.9913 2.00000
69 -6.9791 2.00000
70 -6.9598 2.00000
71 -6.6741 2.00000
72 -6.5977 2.00000
73 -6.4988 2.00000
74 -6.4217 2.00000
75 -6.3519 2.00000
76 -6.2913 2.00000
77 -6.2806 2.00000
78 -6.2225 2.00000
79 -6.1683 2.00000
80 -6.1061 2.00000
81 -6.0604 2.00000
82 -5.9688 2.00000
83 -5.8390 2.00000
84 -5.7650 2.00000
85 -5.6231 2.00000
86 -5.5681 2.00000
87 -5.5176 2.00000
88 -5.5017 2.00000
89 -5.4122 2.00000
90 -5.4036 2.00000
91 -5.3965 2.00000
92 -5.2802 2.00000
93 -5.2734 2.00000
94 -5.1412 2.00000
95 -5.0902 2.00000
96 -4.9645 2.00000
97 -4.9374 2.00000
98 -4.9197 2.00000
99 -4.8559 2.00000
100 -4.8439 2.00000
101 -4.8325 2.00000
102 -4.7935 2.00000
103 -4.6778 2.00000
104 -4.6571 2.00000
105 -4.5716 2.00000
106 -4.5170 2.00000
107 -4.4703 2.00000
108 -4.4361 2.00000
109 -4.4029 2.00000
110 -4.3877 2.00000
111 -4.3709 2.00000
112 -4.3191 2.00000
113 -4.2713 2.00000
114 -4.2170 2.00000
115 -4.1521 2.00000
116 -4.0840 2.00000
117 -3.9765 2.00000
118 -3.9657 2.00000
119 -3.9151 2.00000
120 -3.8991 2.00000
121 -3.8404 2.00000
122 -3.8066 2.00000
123 -3.7115 2.00000
124 -3.6638 2.00000
125 -3.4956 2.00000
126 -3.4903 2.00000
127 -3.4741 2.00000
128 -3.4617 2.00000
129 -3.3641 2.00000
130 -3.3432 2.00000
131 -3.3228 2.00000
132 -3.3068 2.00000
133 -3.2383 2.00000
134 -3.1828 2.00000
135 -3.0531 2.00000
136 -2.9929 2.00000
137 -2.9263 2.00000
138 -2.8765 2.00000
139 -2.8008 2.00000
140 -2.7820 2.00000
141 -2.6457 2.00000
142 -2.6302 2.00000
143 -2.6032 2.00000
144 -2.6004 2.00000
145 -2.5595 2.00000
146 -2.4782 2.00000
147 -2.4181 2.00000
148 -2.2931 2.00000
149 -2.2284 2.00000
150 -1.8433 2.00000
151 -1.8264 2.00000
152 -1.7686 2.00000
153 -1.7515 2.00000
154 -1.7172 2.00000
155 -1.6996 2.00000
156 -1.5724 2.00000
157 -1.5359 2.00000
158 -1.4753 2.00000
159 -1.4575 2.00000
160 -1.4376 2.00000
161 -1.3910 2.00000
162 -1.2624 2.00000
163 -1.2387 2.00000
164 0.8430 -0.00000
165 0.8630 -0.00000
166 1.3178 -0.00000
167 1.3305 -0.00000
168 1.6225 -0.00000
169 2.0056 -0.00000
170 2.0204 -0.00000
171 2.0688 -0.00000
172 2.0941 -0.00000
173 2.0992 -0.00000
174 2.1339 -0.00000
175 2.2873 -0.00000
176 2.2947 -0.00000
177 2.4685 -0.00000
178 2.4953 -0.00000
179 2.6187 -0.00000
180 2.6330 -0.00000
181 2.7288 -0.00000
182 2.7497 -0.00000
183 2.8491 -0.00000
184 2.8590 -0.00000
185 2.8644 -0.00000
186 2.8810 -0.00000
187 2.8917 -0.00000
188 2.9065 -0.00000
189 3.0657 -0.00000
190 3.0967 -0.00000
191 3.1425 -0.00000
192 3.1514 -0.00000
193 3.2934 -0.00000
194 3.3455 -0.00000
195 3.8038 -0.00000
196 3.8277 -0.00000
197 3.8550 -0.00000
198 3.8736 -0.00000
199 3.9239 -0.00000
200 3.9578 -0.00000
201 3.9661 -0.00000
202 3.9705 -0.00000
203 4.0714 -0.00000
204 4.1462 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -26.4912 2.00000
2 -26.1764 2.00000
3 -25.8445 2.00000
4 -25.4525 2.00000
5 -25.3734 2.00000
6 -23.5534 2.00000
7 -21.2451 2.00000
8 -21.1628 2.00000
9 -21.1536 2.00000
10 -21.0842 2.00000
11 -20.9750 2.00000
12 -20.7478 2.00000
13 -20.6749 2.00000
14 -20.6514 2.00000
15 -20.6510 2.00000
16 -20.6485 2.00000
17 -20.6472 2.00000
18 -20.6438 2.00000
19 -20.6433 2.00000
20 -20.1897 2.00000
21 -20.1722 2.00000
22 -20.1025 2.00000
23 -16.4966 2.00000
24 -11.6279 2.00000
25 -11.6058 2.00000
26 -11.1290 2.00000
27 -11.0623 2.00000
28 -10.8080 2.00000
29 -10.5265 2.00000
30 -10.2848 2.00000
31 -10.1871 2.00000
32 -9.8618 2.00000
33 -9.8480 2.00000
34 -9.7986 2.00000
35 -9.7429 2.00000
36 -9.7177 2.00000
37 -9.6879 2.00000
38 -9.6221 2.00000
39 -9.6133 2.00000
40 -9.6050 2.00000
41 -9.5960 2.00000
42 -9.5098 2.00000
43 -9.3651 2.00000
44 -9.1879 2.00000
45 -9.1851 2.00000
46 -9.1092 2.00000
47 -9.0620 2.00000
48 -8.9721 2.00000
49 -8.8850 2.00000
50 -8.7638 2.00000
51 -8.7503 2.00000
52 -8.6589 2.00000
53 -8.3045 2.00000
54 -8.2938 2.00000
55 -8.2471 2.00000
56 -8.1757 2.00000
57 -8.1201 2.00000
58 -7.9383 2.00000
59 -7.7713 2.00000
60 -7.7383 2.00000
61 -7.7292 2.00000
62 -7.6974 2.00000
63 -7.6151 2.00000
64 -7.4266 2.00000
65 -7.2983 2.00000
66 -7.2438 2.00000
67 -7.0713 2.00000
68 -7.0356 2.00000
69 -6.7577 2.00000
70 -6.7289 2.00000
71 -6.6532 2.00000
72 -6.5965 2.00000
73 -6.4749 2.00000
74 -6.4542 2.00000
75 -6.3499 2.00000
76 -6.3343 2.00000
77 -6.3125 2.00000
78 -6.3022 2.00000
79 -6.2958 2.00000
80 -6.2844 2.00000
81 -6.2376 2.00000
82 -6.2010 2.00000
83 -6.1517 2.00000
84 -6.1143 2.00000
85 -5.9942 2.00000
86 -5.9591 2.00000
87 -5.9425 2.00000
88 -5.6898 2.00000
89 -5.6498 2.00000
90 -5.6415 2.00000
91 -5.6121 2.00000
92 -5.4704 2.00000
93 -5.3556 2.00000
94 -5.3012 2.00000
95 -5.1631 2.00000
96 -5.0281 2.00000
97 -4.9419 2.00000
98 -4.9307 2.00000
99 -4.8978 2.00000
100 -4.8885 2.00000
101 -4.8774 2.00000
102 -4.8650 2.00000
103 -4.7629 2.00000
104 -4.7453 2.00000
105 -4.6626 2.00000
106 -4.5838 2.00000
107 -4.5424 2.00000
108 -4.4862 2.00000
109 -4.3674 2.00000
110 -4.3158 2.00000
111 -4.2583 2.00000
112 -4.2564 2.00000
113 -4.2327 2.00000
114 -4.1741 2.00000
115 -4.0869 2.00000
116 -4.0332 2.00000
117 -4.0241 2.00000
118 -3.9906 2.00000
119 -3.9444 2.00000
120 -3.9245 2.00000
121 -3.8681 2.00000
122 -3.8427 2.00000
123 -3.6701 2.00000
124 -3.5846 2.00000
125 -3.3234 2.00000
126 -3.3069 2.00000
127 -3.1544 2.00000
128 -3.1205 2.00000
129 -3.1023 2.00000
130 -3.0847 2.00000
131 -2.9974 2.00000
132 -2.9813 2.00000
133 -2.9452 2.00000
134 -2.9397 2.00000
135 -2.9327 2.00000
136 -2.8891 2.00000
137 -2.7077 2.00000
138 -2.6698 2.00000
139 -2.6589 2.00000
140 -2.4824 2.00000
141 -2.4525 2.00000
142 -2.3989 2.00000
143 -2.3008 2.00000
144 -2.2796 2.00000
145 -2.2370 2.00000
146 -2.2013 2.00000
147 -2.1699 2.00000
148 -1.8058 2.00000
149 -1.7690 2.00000
150 -1.7496 2.00000
151 -1.7390 2.00000
152 -1.6319 2.00000
153 -1.6157 2.00000
154 -1.4885 2.00000
155 -1.4567 2.00000
156 -1.2125 2.00000
157 -1.1787 2.00000
158 -1.1181 2.00000
159 -1.1054 2.00000
160 -0.7836 2.00000
161 -0.7336 2.00001
162 -0.6874 2.00006
163 -0.6678 2.00010
164 0.8065 -0.00000
165 0.8812 -0.00000
166 1.4170 -0.00000
167 1.4361 -0.00000
168 1.4892 -0.00000
169 1.5007 -0.00000
170 1.5138 -0.00000
171 1.5418 -0.00000
172 1.5657 -0.00000
173 1.5866 -0.00000
174 1.5917 -0.00000
175 1.6088 -0.00000
176 1.6318 -0.00000
177 1.6802 -0.00000
178 1.7075 -0.00000
179 1.9486 -0.00000
180 1.9826 -0.00000
181 2.1171 -0.00000
182 2.1507 -0.00000
183 2.2367 -0.00000
184 2.2666 -0.00000
185 2.3219 -0.00000
186 2.3532 -0.00000
187 2.4447 -0.00000
188 2.4957 -0.00000
189 2.5782 -0.00000
190 2.5948 -0.00000
191 2.8211 -0.00000
192 2.9023 -0.00000
193 2.9311 -0.00000
194 2.9413 -0.00000
195 2.9797 -0.00000
196 2.9975 -0.00000
197 3.0719 -0.00000
198 3.0833 -0.00000
199 3.4260 -0.00000
200 3.4883 -0.00000
201 3.5869 -0.00000
202 3.6391 -0.00000
203 3.6566 -0.00000
204 3.6776 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -26.4878 2.00000
2 -26.1839 2.00000
3 -25.8401 2.00000
4 -25.4512 2.00000
5 -25.3754 2.00000
6 -23.5532 2.00000
7 -21.0875 2.00000
8 -21.0744 2.00000
9 -21.0672 2.00000
10 -21.0106 2.00000
11 -21.0072 2.00000
12 -21.0048 2.00000
13 -21.0015 2.00000
14 -20.9741 2.00000
15 -20.7501 2.00000
16 -20.6493 2.00000
17 -20.3185 2.00000
18 -20.3159 2.00000
19 -20.3064 2.00000
20 -20.3017 2.00000
21 -20.2827 2.00000
22 -20.2383 2.00000
23 -16.4954 2.00000
24 -11.2158 2.00000
25 -11.1733 2.00000
26 -11.0964 2.00000
27 -11.0750 2.00000
28 -10.9314 2.00000
29 -10.7661 2.00000
30 -10.5460 2.00000
31 -10.5385 2.00000
32 -10.4183 2.00000
33 -10.1824 2.00000
34 -9.9928 2.00000
35 -9.9707 2.00000
36 -9.8782 2.00000
37 -9.6672 2.00000
38 -9.4538 2.00000
39 -9.3921 2.00000
40 -9.3651 2.00000
41 -9.3521 2.00000
42 -9.3339 2.00000
43 -9.3139 2.00000
44 -9.3077 2.00000
45 -9.2472 2.00000
46 -9.0366 2.00000
47 -9.0081 2.00000
48 -8.9371 2.00000
49 -8.8729 2.00000
50 -8.8461 2.00000
51 -8.8391 2.00000
52 -8.8230 2.00000
53 -8.7394 2.00000
54 -8.5072 2.00000
55 -8.3176 2.00000
56 -7.8668 2.00000
57 -7.8150 2.00000
58 -7.7150 2.00000
59 -7.7057 2.00000
60 -7.6945 2.00000
61 -7.6804 2.00000
62 -7.6788 2.00000
63 -7.6442 2.00000
64 -7.5744 2.00000
65 -7.4524 2.00000
66 -7.4125 2.00000
67 -6.7857 2.00000
68 -6.6764 2.00000
69 -6.6228 2.00000
70 -6.5526 2.00000
71 -6.5234 2.00000
72 -6.4977 2.00000
73 -6.4374 2.00000
74 -6.3761 2.00000
75 -6.3512 2.00000
76 -6.3369 2.00000
77 -6.2760 2.00000
78 -6.2424 2.00000
79 -6.2023 2.00000
80 -6.1175 2.00000
81 -6.0940 2.00000
82 -6.0154 2.00000
83 -5.9827 2.00000
84 -5.9656 2.00000
85 -5.8630 2.00000
86 -5.7584 2.00000
87 -5.6494 2.00000
88 -5.6070 2.00000
89 -5.5779 2.00000
90 -5.4024 2.00000
91 -5.3956 2.00000
92 -5.2652 2.00000
93 -5.1475 2.00000
94 -5.1128 2.00000
95 -5.0293 2.00000
96 -5.0220 2.00000
97 -4.9969 2.00000
98 -4.9672 2.00000
99 -4.8617 2.00000
100 -4.8145 2.00000
101 -4.7137 2.00000
102 -4.6648 2.00000
103 -4.6452 2.00000
104 -4.6301 2.00000
105 -4.6252 2.00000
106 -4.5887 2.00000
107 -4.5673 2.00000
108 -4.5164 2.00000
109 -4.4741 2.00000
110 -4.3981 2.00000
111 -4.3721 2.00000
112 -4.2690 2.00000
113 -4.1833 2.00000
114 -3.9640 2.00000
115 -3.8584 2.00000
116 -3.8297 2.00000
117 -3.8174 2.00000
118 -3.8131 2.00000
119 -3.7819 2.00000
120 -3.7632 2.00000
121 -3.6472 2.00000
122 -3.6238 2.00000
123 -3.5962 2.00000
124 -3.5882 2.00000
125 -3.5622 2.00000
126 -3.5300 2.00000
127 -3.5202 2.00000
128 -3.5026 2.00000
129 -3.4332 2.00000
130 -3.4191 2.00000
131 -3.3543 2.00000
132 -3.3246 2.00000
133 -3.3224 2.00000
134 -3.3067 2.00000
135 -3.1590 2.00000
136 -3.1543 2.00000
137 -3.1280 2.00000
138 -3.1199 2.00000
139 -2.9216 2.00000
140 -2.8572 2.00000
141 -2.8284 2.00000
142 -2.7848 2.00000
143 -2.6224 2.00000
144 -2.4539 2.00000
145 -2.4390 2.00000
146 -2.3743 2.00000
147 -2.3624 2.00000
148 -2.1176 2.00000
149 -2.0800 2.00000
150 -2.0380 2.00000
151 -2.0101 2.00000
152 -1.9810 2.00000
153 -1.9535 2.00000
154 -1.9470 2.00000
155 -1.9227 2.00000
156 -1.4808 2.00000
157 -1.4504 2.00000
158 -1.3722 2.00000
159 -1.3490 2.00000
160 -1.2856 2.00000
161 -1.2617 2.00000
162 -1.2539 2.00000
163 -1.2261 2.00000
164 1.5566 -0.00000
165 1.6208 -0.00000
166 1.6468 -0.00000
167 1.6700 -0.00000
168 1.6829 -0.00000
169 1.6922 -0.00000
170 1.6997 -0.00000
171 1.7023 -0.00000
172 1.7266 -0.00000
173 1.8145 -0.00000
174 1.8367 -0.00000
175 1.8739 -0.00000
176 1.8876 -0.00000
177 2.2487 -0.00000
178 2.2602 -0.00000
179 2.2739 -0.00000
180 2.2928 -0.00000
181 2.6031 -0.00000
182 2.6069 -0.00000
183 2.6182 -0.00000
184 2.6419 -0.00000
185 3.1279 -0.00000
186 3.1333 -0.00000
187 3.1926 -0.00000
188 3.1996 -0.00000
189 3.2154 -0.00000
190 3.2397 -0.00000
191 3.2534 -0.00000
192 3.3540 -0.00000
193 3.6052 -0.00000
194 3.6334 -0.00000
195 3.6388 -0.00000
196 3.6505 -0.00000
197 3.7523 -0.00000
198 3.7898 -0.00000
199 3.8137 -0.00000
200 3.8376 -0.00000
201 4.2292 -0.00000
202 4.2660 -0.00000
203 4.2766 -0.00000
204 4.2852 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.126 26.689 0.002 0.001 0.000 0.003 0.001 0.000
26.689 37.246 0.002 0.001 0.000 0.004 0.002 0.000
0.002 0.002 4.285 -0.000 -0.000 7.991 -0.001 -0.000
0.001 0.001 -0.000 4.285 -0.000 -0.001 7.991 -0.000
0.000 0.000 -0.000 -0.000 4.285 -0.000 -0.000 7.991
0.003 0.004 7.991 -0.001 -0.000 14.910 -0.001 -0.000
0.001 0.002 -0.001 7.991 -0.000 -0.001 14.910 -0.000
0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.910
total augmentation occupancy for first ion, spin component: 1
5.524 -2.059 -0.006 0.027 -0.001 0.005 -0.008 0.001
-2.059 0.879 -0.015 -0.029 0.001 0.001 0.007 -0.000
-0.006 -0.015 2.958 0.006 0.006 -0.661 0.003 -0.002
0.027 -0.029 0.006 2.890 0.007 0.003 -0.648 -0.002
-0.001 0.001 0.006 0.007 2.893 -0.002 -0.002 -0.640
0.005 0.001 -0.661 0.003 -0.002 0.156 -0.002 0.001
-0.008 0.007 0.003 -0.648 -0.002 -0.002 0.153 0.000
0.001 -0.000 -0.002 -0.002 -0.640 0.001 0.000 0.151
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29746.99853-35151.67487 28908.98589 50.38236 -35.23992 -71.91790
Hartree 34130.23542-28844.30499 32932.90142 8.86980 4.05902 8.56888
E(xc) -1329.12395 -1330.36151 -1327.92301 0.19426 -0.09068 -0.26072
Local -68133.78303 59726.57939-66070.08838 -58.97006 21.78832 40.30010
n-local 904.65077 905.55750 905.87429 0.05249 -1.74265 -1.40558
augment -25.33489 -19.43755 -23.14289 -0.24684 0.72603 3.29323
Kinetic 4563.23244 4552.03144 4509.74314 -0.61440 9.62899 20.81999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4319480 -17.0539516 -19.0928781 -0.3323784 -0.8708839 -0.6020054
in kB 1.0907967 -12.9909703 -14.5441373 -0.2531916 -0.6634020 -0.4585820
external PRESSURE = -8.8147703 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.147E+00 0.144E+03 0.307E+01 0.142E+00 -.145E+03 -.331E+01 0.379E-02 0.594E+00 0.276E+00 -.392E-06 -.128E-03 0.472E-04
-.149E-01 0.861E+02 -.210E+01 -.216E-01 -.865E+02 0.159E+01 0.476E-01 0.393E+00 0.504E+00 0.112E-05 -.541E-04 -.334E-04
-.113E+00 0.145E+03 -.225E+01 0.839E-01 -.145E+03 0.255E+01 0.237E-01 0.552E+00 -.328E+00 -.388E-05 -.147E-03 0.101E-04
0.378E+00 0.904E+02 -.505E-01 -.426E+00 -.902E+02 0.199E+00 0.312E-01 -.266E+00 -.157E+00 -.592E-05 -.289E-04 -.140E-04
0.336E+01 -.323E+02 0.569E+02 -.263E+01 0.316E+02 -.591E+02 -.742E+00 0.656E+00 0.212E+01 -.372E-05 0.730E-04 0.105E-03
0.118E+02 -.391E+02 -.277E+02 -.119E+02 0.376E+02 0.297E+02 0.922E-01 0.152E+01 -.200E+01 0.272E-04 -.576E-05 0.550E-04
-.779E+00 0.271E+02 0.220E+01 0.768E+00 -.268E+02 -.254E+01 -.372E-02 -.298E+00 0.357E+00 -.117E-05 0.250E-04 0.165E-04
-.267E+01 0.213E+03 0.511E+02 0.267E+01 -.212E+03 -.527E+02 0.185E-02 -.114E+01 0.162E+01 0.571E-06 0.475E-04 -.134E-03
0.224E+01 0.299E+02 0.631E-02 -.212E+01 -.293E+02 0.445E+00 -.933E-01 -.595E+00 -.505E+00 0.737E-05 0.346E-04 -.683E-05
-.261E+01 0.215E+03 -.493E+02 0.261E+01 -.213E+03 0.509E+02 -.689E-02 -.138E+01 -.163E+01 -.191E-05 -.934E-04 -.109E-03
0.955E+01 -.346E+03 0.209E+02 -.803E+01 0.343E+03 -.225E+02 -.154E+01 0.286E+01 0.149E+01 -.204E-03 -.213E-03 0.197E-03
-.322E+00 0.145E+03 0.290E+01 0.294E+00 -.145E+03 -.308E+01 0.242E-01 0.194E+00 0.198E+00 -.510E-05 -.743E-04 -.378E-04
-.193E+00 0.902E+02 0.291E+00 0.225E+00 -.897E+02 -.483E+00 -.488E-01 -.460E+00 0.163E+00 -.517E-05 -.406E-05 0.227E-04
-.205E+00 0.143E+03 -.435E+01 0.160E+00 -.143E+03 0.438E+01 0.356E-01 0.332E+00 -.745E-01 -.160E-05 -.662E-04 -.303E-04
0.122E+00 0.834E+02 0.241E+01 -.194E+00 -.837E+02 -.179E+01 0.835E-01 0.296E+00 -.538E+00 -.362E-05 -.216E-04 0.295E-04
-.459E+01 -.464E+02 0.338E+02 0.472E+01 0.452E+02 -.356E+02 -.919E-01 0.119E+01 0.189E+01 0.777E-05 0.264E-04 -.302E-04
0.186E+02 -.259E+02 -.403E+02 -.183E+02 0.261E+02 0.429E+02 -.302E+00 -.258E+00 -.265E+01 0.559E-04 0.188E-03 -.994E-04
-.252E+00 0.295E+02 0.675E+00 0.362E+00 -.289E+02 -.805E+00 -.120E+00 -.585E+00 0.194E+00 -.353E-05 0.125E-03 -.186E-05
-.275E+01 0.215E+03 0.497E+02 0.275E+01 -.214E+03 -.514E+02 0.330E-02 -.137E+01 0.166E+01 -.911E-05 -.155E-04 0.165E-03
0.242E+01 0.222E+02 -.369E+01 -.241E+01 -.219E+02 0.378E+01 -.139E-01 -.296E+00 -.124E+00 0.437E-05 0.122E-03 -.158E-04
-.269E+01 0.213E+03 -.516E+02 0.270E+01 -.211E+03 0.534E+02 -.153E-01 -.111E+01 -.174E+01 -.127E-05 0.657E-04 0.504E-04
-.316E+00 0.145E+03 0.299E+01 0.283E+00 -.145E+03 -.329E+01 0.428E-01 0.539E+00 0.339E+00 -.195E-05 -.130E-03 0.439E-04
-.138E+00 0.864E+02 -.181E+01 0.117E+00 -.869E+02 0.133E+01 0.284E-01 0.433E+00 0.431E+00 -.130E-05 -.491E-04 -.303E-04
-.438E+00 0.144E+03 -.235E+01 0.410E+00 -.145E+03 0.264E+01 0.410E-01 0.556E+00 -.328E+00 0.190E-05 -.143E-03 0.683E-05
-.407E-01 0.899E+02 -.120E+00 0.164E+00 -.896E+02 0.239E+00 -.952E-01 -.343E+00 -.115E+00 0.632E-05 -.251E-04 -.145E-04
-.532E+01 -.267E+01 0.476E+02 0.537E+01 0.503E+00 -.513E+02 -.869E-01 0.208E+01 0.365E+01 0.803E-06 -.410E-04 -.205E-04
-.866E+01 -.421E+02 -.319E+02 0.861E+01 0.408E+02 0.337E+02 -.293E-01 0.136E+01 -.182E+01 -.175E-04 -.268E-04 0.772E-04
0.939E+00 0.328E+02 0.364E+00 -.883E+00 -.320E+02 -.101E+01 -.448E-01 -.775E+00 0.636E+00 0.365E-05 0.524E-04 0.135E-04
-.271E+01 0.212E+03 0.509E+02 0.269E+01 -.211E+03 -.526E+02 0.249E-01 -.114E+01 0.166E+01 -.991E-05 -.173E-04 -.858E-04
-.206E+01 0.289E+02 -.161E+01 0.197E+01 -.285E+02 0.194E+01 0.731E-01 -.360E+00 -.289E+00 -.629E-05 0.342E-04 -.119E-04
-.274E+01 0.214E+03 -.494E+02 0.273E+01 -.213E+03 0.510E+02 0.125E-01 -.135E+01 -.163E+01 -.402E-05 -.309E-04 -.560E-04
-.264E+00 0.144E+03 0.318E+01 0.227E+00 -.145E+03 -.327E+01 0.454E-01 0.272E+00 0.140E+00 0.355E-05 -.857E-04 -.328E-04
0.505E+00 0.903E+02 0.825E+00 -.471E+00 -.900E+02 -.924E+00 -.126E-01 -.301E+00 0.795E-01 0.697E-05 -.541E-05 0.233E-04
-.299E+00 0.144E+03 -.394E+01 0.295E+00 -.144E+03 0.402E+01 0.220E-01 0.378E+00 -.104E+00 -.167E-05 -.636E-04 -.203E-04
-.297E+00 0.854E+02 0.195E+01 0.321E+00 -.859E+02 -.132E+01 -.206E-01 0.424E+00 -.585E+00 0.198E-05 -.287E-04 0.256E-04
0.746E+01 -.326E+02 0.288E+02 -.808E+01 0.312E+02 -.307E+02 0.583E+00 0.145E+01 0.192E+01 -.216E-05 0.834E-04 -.217E-04
-.937E+01 -.782E+01 -.452E+02 0.960E+01 0.549E+01 0.491E+02 -.243E+00 0.230E+01 -.386E+01 -.142E-04 -.206E-03 0.140E-03
0.886E+00 0.313E+02 0.360E+00 -.903E+00 -.310E+02 -.321E+00 0.257E-01 -.175E+00 -.182E-01 0.452E-05 0.119E-03 -.538E-06
-.279E+01 0.215E+03 0.499E+02 0.278E+01 -.214E+03 -.515E+02 0.919E-02 -.141E+01 0.163E+01 -.486E-05 -.327E-04 0.172E-03
-.185E+01 0.288E+02 -.174E+01 0.182E+01 -.288E+02 0.156E+01 0.318E-01 -.729E-01 0.126E+00 -.149E-05 0.104E-03 -.103E-04
-.274E+01 0.214E+03 -.516E+02 0.272E+01 -.213E+03 0.533E+02 0.243E-01 -.115E+01 -.168E+01 -.884E-05 0.107E-03 0.713E-04
0.113E+02 -.339E+03 -.598E+02 -.116E+02 0.337E+03 0.600E+02 0.292E+00 0.218E+01 -.931E-01 0.195E-03 0.169E-04 -.178E-03
-.936E+01 -.177E+03 0.293E+02 0.136E+02 0.167E+03 -.147E+02 -.417E+01 0.102E+02 -.147E+02 -.838E-04 0.108E-03 0.135E-03
0.130E+01 -.450E+03 0.162E+01 0.207E+02 0.471E+03 0.552E+01 -.220E+02 -.212E+02 -.711E+01 0.793E-04 -.315E-03 0.199E-03
0.258E+02 0.626E+03 0.501E+02 -.494E+02 -.647E+03 -.566E+02 0.236E+02 0.208E+02 0.649E+01 -.120E-04 0.629E-03 -.429E-03
0.262E+02 0.628E+03 -.499E+02 -.500E+02 -.649E+03 0.566E+02 0.238E+02 0.209E+02 -.670E+01 -.200E-04 0.306E-04 0.624E-04
-.673E+01 -.436E+03 0.892E+01 0.296E+02 0.456E+03 -.159E+02 -.228E+02 -.202E+02 0.692E+01 0.487E-04 -.226E-03 -.256E-03
-.149E+02 -.362E+03 -.104E+03 0.497E+02 0.372E+03 0.107E+03 -.349E+02 -.954E+01 -.298E+01 0.231E-03 -.921E-04 -.134E-03
0.262E+02 0.628E+03 0.506E+02 -.500E+02 -.649E+03 -.572E+02 0.238E+02 0.209E+02 0.658E+01 -.513E-04 0.157E-03 0.224E-03
0.259E+02 0.622E+03 -.505E+02 -.495E+02 -.642E+03 0.566E+02 0.237E+02 0.203E+02 -.607E+01 0.568E-05 0.772E-03 0.138E-03
0.198E+02 -.274E+03 0.321E+02 -.417E+02 0.268E+03 -.425E+01 0.219E+02 0.636E+01 -.279E+02 -.520E-04 -.121E-03 0.252E-03
-.473E+02 -.452E+03 -.146E+02 0.686E+02 0.474E+03 0.215E+02 -.213E+02 -.218E+02 -.688E+01 -.454E-04 -.294E-03 0.189E-03
0.258E+02 0.627E+03 0.503E+02 -.493E+02 -.648E+03 -.569E+02 0.235E+02 0.210E+02 0.652E+01 -.204E-04 0.679E-03 -.447E-03
0.260E+02 0.627E+03 -.498E+02 -.497E+02 -.648E+03 0.565E+02 0.237E+02 0.209E+02 -.665E+01 -.487E-04 0.191E-04 0.668E-04
-.400E+02 -.462E+03 0.994E+01 0.620E+02 0.483E+03 -.166E+02 -.220E+02 -.208E+02 0.667E+01 -.309E-05 -.298E-03 -.261E-03
-.540E+01 -.193E+03 -.382E+02 0.288E+01 0.183E+03 0.229E+02 0.246E+01 0.994E+01 0.154E+02 -.244E-04 0.147E-03 -.118E-03
0.260E+02 0.628E+03 0.507E+02 -.498E+02 -.649E+03 -.574E+02 0.238E+02 0.209E+02 0.662E+01 -.525E-04 0.180E-03 0.231E-03
0.260E+02 0.624E+03 -.507E+02 -.496E+02 -.645E+03 0.569E+02 0.236E+02 0.206E+02 -.616E+01 -.478E-04 0.812E-03 0.143E-03
0.397E+02 -.841E+02 0.331E+02 -.448E+02 0.849E+02 -.377E+02 0.504E+01 -.786E+00 0.458E+01 0.123E-04 -.932E-04 0.210E-05
-.412E+02 0.109E+03 -.312E+02 0.465E+02 -.110E+03 0.359E+02 -.527E+01 0.761E+00 -.469E+01 0.142E-04 0.152E-03 -.292E-04
-.416E+02 0.110E+03 0.314E+02 0.469E+02 -.111E+03 -.361E+02 -.529E+01 0.838E+00 0.472E+01 -.143E-04 0.388E-04 0.290E-04
0.437E+02 -.861E+02 -.284E+02 -.490E+02 0.871E+02 0.329E+02 0.530E+01 -.107E+01 -.439E+01 0.542E-04 -.834E-04 -.455E-04
0.572E+02 -.101E+03 0.583E+01 -.636E+02 0.105E+03 -.928E+01 0.630E+01 -.421E+01 0.342E+01 0.706E-04 -.822E-04 -.181E-04
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.529E+01 0.832E+00 -.472E+01 -.225E-04 0.488E-04 0.222E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.849E+00 0.466E+01 -.234E-04 0.157E-03 0.707E-06
-.319E+02 -.126E+03 0.380E+02 0.362E+02 0.132E+03 -.395E+02 -.449E+01 -.658E+01 0.156E+01 0.235E-04 -.815E-04 0.705E-04
0.361E+02 -.810E+02 0.305E+02 -.411E+02 0.817E+02 -.349E+02 0.500E+01 -.699E+00 0.440E+01 -.372E-04 -.697E-04 -.288E-04
-.414E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.828E+00 -.469E+01 -.446E-04 0.151E-03 -.770E-04
-.416E+02 0.110E+03 0.314E+02 0.469E+02 -.111E+03 -.361E+02 -.529E+01 0.829E+00 0.472E+01 0.377E-04 0.331E-04 -.175E-04
0.353E+02 -.845E+02 -.327E+02 -.403E+02 0.853E+02 0.373E+02 0.504E+01 -.832E+00 -.452E+01 0.139E-04 -.857E-04 -.407E-04
-.416E+02 0.110E+03 -.313E+02 0.469E+02 -.111E+03 0.360E+02 -.529E+01 0.812E+00 -.472E+01 -.504E-04 0.444E-04 -.284E-05
-.411E+02 0.109E+03 0.307E+02 0.464E+02 -.110E+03 -.353E+02 -.526E+01 0.805E+00 0.467E+01 -.192E-04 0.159E-03 -.653E-05
0.101E+02 -.437E+02 0.865E+00 -.986E+01 0.362E+02 -.197E+01 -.185E+00 0.785E+01 0.106E+01 0.990E-05 -.248E-04 0.966E-05
0.101E+03 -.527E+03 -.833E+02 -.114E+03 0.538E+03 0.968E+02 0.129E+02 -.111E+02 -.132E+02 -.771E-04 -.793E-03 0.879E-04
-.237E+03 -.781E+03 -.124E+03 0.281E+03 0.798E+03 0.117E+03 -.442E+02 -.170E+02 0.739E+01 0.167E-03 -.117E-02 -.210E-03
0.479E+02 -.815E+03 0.360E+03 -.470E+02 0.837E+03 -.405E+03 -.807E+00 -.213E+02 0.451E+02 0.171E-03 -.126E-02 0.459E-03
0.729E+02 -.802E+03 -.340E+03 -.904E+02 0.822E+03 0.381E+03 0.174E+02 -.207E+02 -.418E+02 -.207E-03 -.110E-02 -.261E-03
0.177E+03 -.764E+03 -.904E+01 -.218E+03 0.776E+03 0.257E+02 0.405E+02 -.122E+02 -.166E+02 -.436E-05 -.105E-02 0.321E-03
0.362E+02 -.808E+03 -.513E+02 -.374E+02 0.859E+03 0.581E+02 0.114E+01 -.513E+02 -.684E+01 0.115E-03 -.379E-03 -.536E-04
-.236E+03 -.823E+03 0.315E+03 0.267E+03 0.834E+03 -.345E+03 -.307E+02 -.112E+02 0.294E+02 0.155E-03 -.122E-02 0.422E-04
-----------------------------------------------------------------------------------------------
-.609E+02 0.398E+02 0.195E+02 0.284E-12 0.148E-11 0.568E-13 0.609E+02 -.398E+02 -.195E+02 0.252E-03 -.503E-02 0.528E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50861 7.79662 0.68736 -0.002330 0.007107 0.032854
6.51123 9.75377 4.81655 0.010389 -0.018815 -0.005247
0.76157 7.79110 2.08849 -0.006611 -0.002503 -0.028818
0.76001 9.71610 3.45445 -0.017689 -0.003350 -0.009010
6.56382 13.66656 4.73573 -0.015699 -0.019793 -0.019653
0.78244 13.60032 3.32935 0.031840 0.007163 -0.034726
6.52366 11.63206 0.69028 -0.015062 -0.018023 0.021088
6.47887 5.82113 4.79057 0.000609 -0.017294 0.005983
0.75943 11.61103 2.07915 0.026946 -0.006766 -0.053863
0.73058 5.80502 3.40483 -0.005684 -0.011495 -0.011069
2.44620 16.61283 5.65902 -0.020269 0.248844 -0.169214
6.51144 7.80068 6.12745 -0.004530 -0.013828 0.022977
6.51646 9.73141 10.16495 -0.017014 -0.028259 -0.030082
0.76464 7.83257 7.51794 -0.009777 -0.040150 -0.044039
0.76677 9.81441 8.80312 0.010454 -0.075582 0.079349
6.53186 13.63734 10.26888 0.043751 0.016775 0.075091
0.82623 13.71409 8.98011 0.009702 -0.062504 -0.089154
6.52154 11.73486 6.11363 -0.011079 0.019443 0.062667
6.47956 5.80391 10.21342 0.001654 0.009826 0.010005
0.76409 11.80930 7.51619 0.001031 -0.034074 -0.038741
0.73386 5.83365 8.83208 0.000678 -0.019705 0.007546
2.67630 7.79078 0.68721 0.009232 0.008878 0.036601
2.67794 9.76227 4.80958 0.007077 0.011565 -0.049790
4.59155 7.80077 2.09058 0.012245 -0.011815 -0.035247
4.59940 9.72933 3.45567 0.026901 -0.029903 0.003821
2.71164 13.62695 4.66320 -0.033289 -0.091486 -0.019913
4.66316 13.62755 3.34837 -0.075856 0.068013 0.022410
2.69938 11.59400 0.75136 0.011337 0.007028 -0.010215
2.64582 5.82447 4.78872 0.003384 -0.032523 -0.008471
4.63049 11.62583 2.08508 -0.022254 0.031003 0.041435
4.56241 5.81068 3.40549 0.009397 0.001002 -0.011488
2.67381 7.80705 6.11912 0.008562 -0.031540 0.045201
2.67734 9.72747 10.17481 0.020886 -0.000699 -0.020730
4.58931 7.81123 7.50928 0.017656 -0.002796 -0.024599
4.59392 9.78005 8.81246 0.002993 -0.013295 0.050774
2.72202 13.57481 10.33729 -0.029463 0.028615 0.028215
4.59974 13.65861 8.93275 -0.013377 -0.031181 0.026775
2.67360 11.73449 6.11987 0.008364 0.146873 0.020122
2.64818 5.80149 10.21498 0.004924 -0.013842 0.011317
4.59828 11.75594 7.49471 0.007708 0.015881 -0.047619
4.56260 5.82040 8.83120 0.006176 -0.010775 -0.000206
4.59510 16.68299 8.00276 0.037609 0.304730 0.014016
2.65712 15.03840 5.57347 0.050444 -0.387003 -0.045124
0.84338 14.94411 2.30216 0.023479 -0.033734 0.029405
2.56541 4.51981 5.85992 -0.008010 0.004846 0.002376
0.64742 4.49196 2.34316 -0.001875 0.011002 0.006799
2.80238 14.92075 0.52019 0.034664 -0.014382 -0.016965
1.08133 15.19748 8.25770 -0.025522 -0.094849 0.047065
2.56400 4.49260 0.44350 -0.004039 0.001108 -0.007350
0.65001 4.54395 7.74290 -0.004218 0.014423 0.004169
6.57784 14.97593 5.78312 0.087189 0.114229 -0.033130
4.70234 14.96874 2.31996 0.041028 -0.051891 0.031359
6.39565 4.51631 5.86195 -0.002394 0.004877 -0.005124
4.48131 4.49916 2.34160 -0.003593 0.016951 0.009364
6.58894 14.96149 0.48093 0.011990 0.013466 -0.035998
4.53345 15.08878 8.05041 -0.053750 -0.306069 0.111163
6.39630 4.49366 0.44102 0.003791 0.019449 -0.012657
4.48138 4.52723 7.74599 -0.002389 0.012295 0.008730
0.08787 15.02616 1.63657 -0.033818 0.013407 0.017567
7.15428 4.43997 6.51681 0.004909 0.006107 -0.000175
1.40430 4.40558 1.68899 0.005401 0.012303 0.004045
2.02285 15.04239 1.14739 -0.007157 -0.028985 0.018716
0.32507 15.66596 7.86335 -0.091718 0.039695 -0.034817
7.15331 4.40801 1.09530 0.002486 0.009393 -0.001953
1.41074 4.45481 7.09183 0.005113 0.014710 0.002151
7.13066 15.75382 5.56745 -0.174144 -0.104025 0.007372
3.93442 15.03887 1.66098 0.003392 -0.015629 0.037326
3.32472 4.43430 6.51231 0.005719 0.014635 0.001862
5.23838 4.41402 1.68728 0.000918 0.009190 0.005258
5.82997 15.05045 1.14296 -0.005411 -0.019532 0.010561
3.32127 4.40968 1.09783 0.002613 0.007676 -0.002512
5.24106 4.44452 7.09268 0.005488 0.006098 0.002951
3.28444 19.15585 7.12388 0.072001 0.274419 -0.044352
3.69327 17.37379 6.64456 -0.472113 0.052548 0.316311
6.08634 17.19039 7.77553 0.138551 -0.042907 0.270541
2.47144 17.28516 4.22357 0.048826 0.084333 -0.048693
4.03039 17.33254 9.33756 -0.050356 -0.042075 -0.061491
0.98395 16.93939 6.22851 0.043933 0.200093 0.043217
3.26031 20.10702 7.25259 -0.052648 -0.306805 -0.011223
4.70797 17.62753 5.64083 0.369698 0.199883 -0.483101
-----------------------------------------------------------------------------------
total drift: 0.056917 -0.004393 0.033927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7086877107 eV
energy without entropy= -445.7118767121 energy(sigma->0) = -445.70975071
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.925 0.057 1.705
2 0.722 0.933 0.062 1.716
3 0.723 0.927 0.057 1.707
4 0.722 0.936 0.063 1.720
5 0.705 0.926 0.155 1.786
6 0.708 0.933 0.150 1.791
7 0.724 0.944 0.060 1.727
8 0.706 0.915 0.147 1.769
9 0.723 0.947 0.061 1.731
10 0.706 0.917 0.147 1.770
11 0.631 0.963 0.496 2.091
12 0.724 0.930 0.058 1.712
13 0.722 0.935 0.063 1.719
14 0.724 0.926 0.057 1.708
15 0.722 0.927 0.061 1.710
16 0.708 0.929 0.149 1.787
17 0.707 0.927 0.158 1.791
18 0.723 0.929 0.057 1.709
19 0.706 0.916 0.147 1.770
20 0.724 0.922 0.056 1.702
21 0.706 0.915 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.931 0.062 1.714
24 0.723 0.925 0.057 1.705
25 0.722 0.935 0.063 1.720
26 0.708 0.911 0.151 1.770
27 0.708 0.926 0.149 1.783
28 0.723 0.950 0.061 1.734
29 0.706 0.916 0.147 1.769
30 0.723 0.945 0.060 1.729
31 0.706 0.916 0.147 1.769
32 0.724 0.930 0.058 1.712
33 0.722 0.934 0.062 1.718
34 0.724 0.928 0.057 1.709
35 0.722 0.927 0.061 1.710
36 0.708 0.937 0.150 1.795
37 0.706 0.911 0.151 1.768
38 0.722 0.926 0.057 1.705
39 0.706 0.918 0.148 1.772
40 0.722 0.925 0.057 1.704
41 0.706 0.915 0.147 1.769
42 0.629 0.962 0.496 2.087
43 1.236 2.981 0.005 4.222
44 1.247 2.932 0.009 4.188
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.248 2.936 0.010 4.195
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.246 2.934 0.010 4.191
52 1.247 2.931 0.009 4.187
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.976 0.005 4.217
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
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 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.156
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.139 0.007 0.001 0.146
74 0.995 2.055 0.021 3.071
75 1.474 3.753 0.006 5.233
76 1.475 3.750 0.006 5.231
77 1.476 3.746 0.006 5.228
78 1.473 3.756 0.005 5.235
79 1.472 3.743 0.008 5.222
80 1.493 3.643 0.010 5.146
--------------------------------------------------
tot 61.80 110.56 5.02 177.38
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 712.467
User time (sec): 710.883
System time (sec): 1.584
Elapsed time (sec): 712.587
Maximum memory used (kb): 1562536.
Average memory used (kb): N/A
Minor page faults: 152448
Major page faults: 0
Voluntary context switches: 7558