./iterations/neb0_image04_iter47_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 18:44:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.523- 76 1.59 78 1.63 43 1.66 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.948- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.101 0.542 0.823- 48 1.64 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.37 1 2.38
20 0.099 0.465 0.694- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.37
27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.38
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.596 0.540 0.823- 56 1.64 36 2.35 16 2.37 40 2.38
38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.693- 35 2.38 38 2.38 37 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.602 0.660 0.740- 77 1.60 75 1.61 56 1.65 74 1.68
43 0.355 0.593 0.520- 26 1.64 11 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.752- 63 0.97 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.744- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.030 0.622 0.735- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.436 0.746 0.655- 79 0.98
74 0.467 0.685 0.632- 11 1.68 42 1.68
75 0.805 0.675 0.721- 42 1.61
76 0.362 0.679 0.386- 11 1.59
77 0.557 0.680 0.876- 42 1.60
78 0.129 0.669 0.550- 11 1.63
79 0.414 0.783 0.678- 73 0.98
80 0.596 0.746 0.509-
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)
0.848316710 0.307065050 0.063016020
0.848838140 0.385121430 0.444730270
0.098296920 0.307003140 0.193016400
0.098572100 0.383143200 0.317897920
0.855668170 0.541185270 0.436810840
0.104049950 0.537530640 0.307593360
0.849768600 0.458686940 0.064456450
0.845019430 0.229286710 0.442193780
0.099688260 0.458448660 0.193216360
0.094878270 0.228538240 0.313902300
0.336717940 0.658465340 0.523179850
0.848741080 0.307664040 0.564504570
0.849051770 0.383532320 0.938990920
0.098796770 0.308135370 0.693773060
0.099456490 0.386406110 0.812310050
0.849517740 0.537723150 0.948403230
0.101413270 0.542032990 0.822890410
0.850046050 0.464016000 0.562671710
0.844977440 0.228473230 0.942736370
0.099166050 0.465404940 0.693581810
0.095080970 0.229318140 0.814878580
0.348321120 0.307056870 0.063028940
0.348658470 0.385388320 0.444650030
0.598303140 0.307002890 0.192921200
0.598904930 0.383128250 0.317923590
0.354419110 0.539871710 0.433890070
0.605559350 0.538288440 0.308341170
0.350120990 0.458228930 0.066160120
0.345004620 0.229099320 0.442014310
0.600626440 0.458785890 0.194051020
0.595062340 0.228626930 0.313929730
0.348532740 0.307650380 0.564194930
0.349374460 0.383604330 0.939438940
0.598514780 0.307910370 0.693558720
0.599001590 0.385888780 0.812279070
0.348844020 0.536725230 0.951314950
0.596318700 0.539987070 0.823418660
0.349036840 0.464324820 0.562760540
0.345043770 0.228438470 0.942792600
0.599441300 0.464497880 0.692550010
0.595006800 0.229215670 0.814789250
0.602352950 0.660119560 0.739742730
0.354761830 0.593178040 0.520445740
0.111417210 0.589570570 0.211692470
0.333967730 0.177884440 0.541216840
0.083650350 0.176892930 0.215931170
0.362512610 0.588590890 0.046880990
0.128087620 0.598802490 0.752446890
0.333771330 0.176931110 0.041116580
0.083969430 0.178534810 0.714479080
0.853849790 0.593810250 0.526230780
0.614319140 0.589770690 0.211237950
0.833793120 0.178120640 0.541489360
0.583950910 0.177023030 0.215872960
0.861615650 0.589501260 0.044943890
0.595422850 0.594936450 0.743539020
0.833890980 0.176971350 0.041051070
0.583870670 0.178340370 0.714690420
0.011634250 0.593489280 0.151283990
0.933112300 0.174688240 0.601567770
0.182703600 0.173267750 0.155859850
0.262419930 0.593824450 0.106214350
0.030041670 0.622168680 0.735262600
0.932899180 0.173366130 0.101184580
0.183432890 0.174909600 0.654568800
0.940619030 0.622221260 0.519568190
0.513088970 0.593948300 0.152179230
0.433191290 0.174387340 0.601334190
0.682931410 0.173409490 0.155740790
0.761778830 0.594224920 0.105104190
0.432814390 0.173344920 0.101208540
0.683255980 0.174823840 0.654678650
0.435802930 0.746196580 0.654949370
0.467078870 0.684811290 0.631762130
0.804818950 0.674651280 0.720528460
0.361789070 0.679076070 0.385553180
0.557291000 0.680225910 0.876404940
0.129464820 0.668604350 0.549597690
0.414377710 0.783105930 0.678440300
0.596133770 0.745808410 0.509489520
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)
0.84831671 0.30706505 0.06301602
0.84883814 0.38512143 0.44473027
0.09829692 0.30700314 0.19301640
0.09857210 0.38314320 0.31789792
0.85566817 0.54118527 0.43681084
0.10404995 0.53753064 0.30759336
0.84976860 0.45868694 0.06445645
0.84501943 0.22928671 0.44219378
0.09968826 0.45844866 0.19321636
0.09487827 0.22853824 0.31390230
0.33671794 0.65846534 0.52317985
0.84874108 0.30766404 0.56450457
0.84905177 0.38353232 0.93899092
0.09879677 0.30813537 0.69377306
0.09945649 0.38640611 0.81231005
0.84951774 0.53772315 0.94840323
0.10141327 0.54203299 0.82289041
0.85004605 0.46401600 0.56267171
0.84497744 0.22847323 0.94273637
0.09916605 0.46540494 0.69358181
0.09508097 0.22931814 0.81487858
0.34832112 0.30705687 0.06302894
0.34865847 0.38538832 0.44465003
0.59830314 0.30700289 0.19292120
0.59890493 0.38312825 0.31792359
0.35441911 0.53987171 0.43389007
0.60555935 0.53828844 0.30834117
0.35012099 0.45822893 0.06616012
0.34500462 0.22909932 0.44201431
0.60062644 0.45878589 0.19405102
0.59506234 0.22862693 0.31392973
0.34853274 0.30765038 0.56419493
0.34937446 0.38360433 0.93943894
0.59851478 0.30791037 0.69355872
0.59900159 0.38588878 0.81227907
0.34884402 0.53672523 0.95131495
0.59631870 0.53998707 0.82341866
0.34903684 0.46432482 0.56276054
0.34504377 0.22843847 0.94279260
0.59944130 0.46449788 0.69255001
0.59500680 0.22921567 0.81478925
0.60235295 0.66011956 0.73974273
0.35476183 0.59317804 0.52044574
0.11141721 0.58957057 0.21169247
0.33396773 0.17788444 0.54121684
0.08365035 0.17689293 0.21593117
0.36251261 0.58859089 0.04688099
0.12808762 0.59880249 0.75244689
0.33377133 0.17693111 0.04111658
0.08396943 0.17853481 0.71447908
0.85384979 0.59381025 0.52623078
0.61431914 0.58977069 0.21123795
0.83379312 0.17812064 0.54148936
0.58395091 0.17702303 0.21587296
0.86161565 0.58950126 0.04494389
0.59542285 0.59493645 0.74353902
0.83389098 0.17697135 0.04105107
0.58387067 0.17834037 0.71469042
0.01163425 0.59348928 0.15128399
0.93311230 0.17468824 0.60156777
0.18270360 0.17326775 0.15585985
0.26241993 0.59382445 0.10621435
0.03004167 0.62216868 0.73526260
0.93289918 0.17336613 0.10118458
0.18343289 0.17490960 0.65456880
0.94061903 0.62222126 0.51956819
0.51308897 0.59394830 0.15217923
0.43319129 0.17438734 0.60133419
0.68293141 0.17340949 0.15574079
0.76177883 0.59422492 0.10510419
0.43281439 0.17334492 0.10120854
0.68325598 0.17482384 0.65467865
0.43580293 0.74619658 0.65494937
0.46707887 0.68481129 0.63176213
0.80481895 0.67465128 0.72052846
0.36178907 0.67907607 0.38555318
0.55729100 0.68022591 0.87640494
0.12946482 0.66860435 0.54959769
0.41437771 0.78310593 0.67844030
0.59613377 0.74580841 0.50948952
position of ions in cartesian coordinates (Angst):
6.50073578 7.77679087 0.68292099
6.50473155 9.75366236 4.81965757
0.75325913 7.77522292 2.09176891
0.75536786 9.70356131 3.44514241
6.55707075 13.70616639 4.73383264
0.79734517 13.61360849 3.33346922
6.51186176 11.61679718 0.69853131
6.47546839 5.80696107 4.79216896
0.76392111 11.61076245 2.09393593
0.72706167 5.78800517 3.40184084
2.58030325 16.67642489 5.66983606
6.50398777 7.79196101 6.11768280
6.50636862 9.71341624 10.17608874
0.75708953 7.80389801 7.51859903
0.76214503 9.78619842 8.80321521
6.50993939 13.61848404 10.27809239
0.77714003 13.72763591 8.91787732
6.51398789 11.75176202 6.09781962
6.47514662 5.78635872 10.21667915
0.75991936 11.78693859 7.51652641
0.72861498 5.80775708 8.83105104
2.66921957 7.77658370 0.68306101
2.67180472 9.76042167 4.81878798
4.58485679 7.77521659 2.09073720
4.58946837 9.70318269 3.44542060
2.71594908 13.67289890 4.70217950
4.64046185 13.63280069 3.34157343
2.68301216 11.60519753 0.71699442
2.64380490 5.80221520 4.79022400
4.60266047 11.61930321 2.10298136
4.56002222 5.79025135 3.40213811
2.67084124 7.79161505 6.11432715
2.67729142 9.71523998 10.18094405
4.58647861 7.79819961 7.51627617
4.59020908 9.77309642 8.80287947
2.67322661 13.59321052 10.30964746
4.56964983 13.67582053 8.92360211
2.67470421 11.75958326 6.09878229
2.64410491 5.78547838 10.21728853
4.59357863 11.76396621 7.50534452
4.55959661 5.80516190 8.83008295
4.61589089 16.71832000 8.01678430
2.71857538 15.02294568 5.64020580
0.85380122 14.93158217 2.29416634
2.55922811 4.50513690 5.86530761
0.64102100 4.48002572 2.34010223
2.77797038 14.90677060 0.50806148
0.98154824 15.16539162 8.15446258
2.55772308 4.48099268 0.44559107
0.64346614 4.52160831 7.74299555
6.54313633 15.03895715 5.70289978
4.70758900 14.93665045 2.28924059
6.38944006 4.51111895 5.86826098
4.47487422 4.48332066 2.33947139
6.60264689 14.92982681 0.48706862
4.56278484 15.06747952 8.05792568
6.39018997 4.48201180 0.44488112
4.47425933 4.51668388 7.74528590
0.08915442 15.03082820 1.63950393
7.15053287 4.42418930 6.51934633
1.40007596 4.38821369 1.68909372
2.01095017 15.03931679 1.15107253
0.23021232 15.75716842 7.96823196
7.14889971 4.39070528 1.09656360
1.40566458 4.42979551 7.09373227
7.20805769 15.75850008 5.63069556
3.93185209 15.04245344 1.64920588
3.31958817 4.41656865 6.51681496
5.23337169 4.39180343 1.68780343
5.83758735 15.04945917 1.13904143
3.31669995 4.39016811 1.09682326
5.23585890 4.42762354 7.09492275
3.33960143 18.89832382 7.09785661
3.57927209 17.34366769 6.84657046
6.16740810 17.08635325 7.80855426
2.77242582 17.19841636 4.17834006
4.27057666 17.22753744 9.49782820
0.99210186 16.93320749 5.95613306
3.17541783 19.83309740 7.35243393
4.56823269 18.88849295 5.52147040
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2355
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2087732E+04 (-0.1161055E+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 = 22681.73561758
-Hartree energ DENC = -36863.30562809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50692687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00029386
eigenvalues EBANDS = -540.29225934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.73230378 eV
energy without entropy = 2087.73200992 energy(sigma->0) = 2087.73220583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229407E+04 (-0.2138810E+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 = 22681.73561758
-Hartree energ DENC = -36863.30562809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50692687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01032294
eigenvalues EBANDS = -2769.68843501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.67448869 eV
energy without entropy = -141.66416575 energy(sigma->0) = -141.67104771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3242154E+03 (-0.3207679E+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 = 22681.73561758
-Hartree energ DENC = -36863.30562809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50692687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03082948
eigenvalues EBANDS = -3093.88336725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.88992748 eV
energy without entropy = -465.85909800 energy(sigma->0) = -465.87965098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1242421E+02 (-0.1237045E+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 = 22681.73561758
-Hartree energ DENC = -36863.30562809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50692687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03158633
eigenvalues EBANDS = -3106.30681895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.31413603 eV
energy without entropy = -478.28254970 energy(sigma->0) = -478.30360725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4685588E+00 (-0.4683059E+00)
number of electron 325.9999892 magnetization
augmentation part 12.2460806 magnetization
Broyden mixing:
rms(total) = 0.42933E+01 rms(broyden)= 0.42900E+01
rms(prec ) = 0.44895E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -36863.30562809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50692687
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03159026
eigenvalues EBANDS = -3106.77537377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.78269478 eV
energy without entropy = -478.75110451 energy(sigma->0) = -478.77216469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3106582E+02 (-0.1464750E+02)
number of electron 325.9999822 magnetization
augmentation part 8.4468514 magnetization
Broyden mixing:
rms(total) = 0.38022E+01 rms(broyden)= 0.38001E+01
rms(prec ) = 0.40911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5903
0.5903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37260.22469634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.16381788
PAW double counting = 19917.20150042 -19248.41355525
entropy T*S EENTRO = -0.02578491
eigenvalues EBANDS = -2699.03565334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.71687976 eV
energy without entropy = -447.69109485 energy(sigma->0) = -447.70828479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6701779E+01 (-0.3013010E+02)
number of electron 325.9999929 magnetization
augmentation part 9.4255506 magnetization
Broyden mixing:
rms(total) = 0.20885E+01 rms(broyden)= 0.20858E+01
rms(prec ) = 0.22056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7777
1.1548 0.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37291.33923630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.06308534
PAW double counting = 23976.20104833 -23306.15155927
entropy T*S EENTRO = -0.03032993
eigenvalues EBANDS = -2675.77915836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.41865839 eV
energy without entropy = -454.38832846 energy(sigma->0) = -454.40854841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6072072E+01 (-0.8809147E+00)
number of electron 325.9999926 magnetization
augmentation part 9.4990852 magnetization
Broyden mixing:
rms(total) = 0.12805E+01 rms(broyden)= 0.12803E+01
rms(prec ) = 0.13894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
0.4548 0.9585 2.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37333.70593018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34443429
PAW double counting = 29172.05672834 -28502.57758545
entropy T*S EENTRO = 0.00609256
eigenvalues EBANDS = -2631.08781772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.34658637 eV
energy without entropy = -448.35267893 energy(sigma->0) = -448.34861723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2146398E+01 (-0.2266064E+01)
number of electron 325.9999887 magnetization
augmentation part 8.9552835 magnetization
Broyden mixing:
rms(total) = 0.96084E+00 rms(broyden)= 0.95577E+00
rms(prec ) = 0.10281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
2.0397 0.9912 0.4305 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37361.17738768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39401892
PAW double counting = 34957.98342746 -34289.55592516
entropy T*S EENTRO = 0.01644665
eigenvalues EBANDS = -2606.47826012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.20018813 eV
energy without entropy = -446.21663478 energy(sigma->0) = -446.20567035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7529916E+00 (-0.4280936E+00)
number of electron 325.9999878 magnetization
augmentation part 8.8905410 magnetization
Broyden mixing:
rms(total) = 0.10269E+01 rms(broyden)= 0.10262E+01
rms(prec ) = 0.10888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
1.9701 0.9830 0.4455 0.4304 0.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37362.31161524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48078523
PAW double counting = 35118.87906002 -34450.28258252
entropy T*S EENTRO = 0.02148856
eigenvalues EBANDS = -2604.85182435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44719651 eV
energy without entropy = -445.46868507 energy(sigma->0) = -445.45435937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7327401E+00 (-0.7594471E-01)
number of electron 325.9999891 magnetization
augmentation part 9.0323121 magnetization
Broyden mixing:
rms(total) = 0.64780E+00 rms(broyden)= 0.64710E+00
rms(prec ) = 0.70303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
1.7652 0.9117 0.9117 0.9334 0.4709 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37360.94014683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12061558
PAW double counting = 34691.58341894 -34022.69623574
entropy T*S EENTRO = -0.00712102
eigenvalues EBANDS = -2605.39247914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71445642 eV
energy without entropy = -444.70733539 energy(sigma->0) = -444.71208274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.4494531E+00 (-0.9904177E+00)
number of electron 325.9999917 magnetization
augmentation part 9.4620202 magnetization
Broyden mixing:
rms(total) = 0.72481E+00 rms(broyden)= 0.71947E+00
rms(prec ) = 0.82966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
2.1711 0.9646 0.9646 0.7663 0.7663 0.4533 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37360.00671975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.69316958
PAW double counting = 33927.94847616 -33258.59621319
entropy T*S EENTRO = -0.01489208
eigenvalues EBANDS = -2606.80522206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16390956 eV
energy without entropy = -445.14901748 energy(sigma->0) = -445.15894553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.7483932E+00 (-0.9302288E-01)
number of electron 325.9999883 magnetization
augmentation part 8.9833476 magnetization
Broyden mixing:
rms(total) = 0.59824E+00 rms(broyden)= 0.59313E+00
rms(prec ) = 0.64241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8514
2.1560 0.9378 0.9378 0.6981 0.6981 0.6575 0.3985 0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37361.96971166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97415363
PAW double counting = 34905.80658935 -34236.56129637
entropy T*S EENTRO = -0.03822570
eigenvalues EBANDS = -2605.24451737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41551633 eV
energy without entropy = -444.37729064 energy(sigma->0) = -444.40277444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1701053E+00 (-0.2218950E+00)
number of electron 325.9999905 magnetization
augmentation part 9.2789340 magnetization
Broyden mixing:
rms(total) = 0.24445E+00 rms(broyden)= 0.24078E+00
rms(prec ) = 0.28818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9652
2.1430 2.1430 0.7280 0.7280 0.9469 0.8181 0.5097 0.3550 0.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37362.31531140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86032645
PAW double counting = 34707.82245938 -34038.39841882
entropy T*S EENTRO = -0.05126665
eigenvalues EBANDS = -2604.78069176
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24541101 eV
energy without entropy = -444.19414436 energy(sigma->0) = -444.22832213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6576863E-01 (-0.3772971E-01)
number of electron 325.9999904 magnetization
augmentation part 9.2191256 magnetization
Broyden mixing:
rms(total) = 0.51005E+00 rms(broyden)= 0.50755E+00
rms(prec ) = 0.53994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8988
2.2158 2.2158 0.7640 0.7640 0.8644 0.8644 0.5180 0.3645 0.3135 0.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37357.42499382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96308102
PAW double counting = 34550.29306067 -33880.71842943
entropy T*S EENTRO = -0.08706841
eigenvalues EBANDS = -2609.95432145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31117964 eV
energy without entropy = -444.22411122 energy(sigma->0) = -444.28215683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1242059E+00 (-0.2403765E-01)
number of electron 325.9999902 magnetization
augmentation part 9.2380659 magnetization
Broyden mixing:
rms(total) = 0.24356E+00 rms(broyden)= 0.24228E+00
rms(prec ) = 0.26363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
2.0363 2.0363 1.2040 0.8023 0.8023 0.7542 0.7542 0.5092 0.3685 0.3156
0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37356.85944415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96458636
PAW double counting = 34557.77758972 -33888.18777911
entropy T*S EENTRO = -0.08086534
eigenvalues EBANDS = -2610.41855297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18697371 eV
energy without entropy = -444.10610837 energy(sigma->0) = -444.16001860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2255328E-01 (-0.9288472E-02)
number of electron 325.9999898 magnetization
augmentation part 9.1861750 magnetization
Broyden mixing:
rms(total) = 0.62681E-01 rms(broyden)= 0.58768E-01
rms(prec ) = 0.62713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
2.4344 2.1053 2.1053 0.8039 0.8039 0.8505 0.7642 0.7642 0.5218 0.3683
0.3165 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37356.58087181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01591927
PAW double counting = 34654.76559150 -33985.21480550
entropy T*S EENTRO = -0.06211028
eigenvalues EBANDS = -2610.75074195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20952699 eV
energy without entropy = -444.14741671 energy(sigma->0) = -444.18882356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3006881E-01 (-0.1215582E-02)
number of electron 325.9999898 magnetization
augmentation part 9.1811309 magnetization
Broyden mixing:
rms(total) = 0.20394E-01 rms(broyden)= 0.18280E-01
rms(prec ) = 0.22395E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
2.5415 1.8234 1.5834 1.5834 0.8077 0.8077 0.9529 0.7101 0.7101 0.5106
0.3672 0.3165 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37357.17997316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12092917
PAW double counting = 34764.74171322 -34095.22835804
entropy T*S EENTRO = -0.05385267
eigenvalues EBANDS = -2610.25754611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23959580 eV
energy without entropy = -444.18574313 energy(sigma->0) = -444.22164491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5891281E-02 (-0.5579922E-03)
number of electron 325.9999896 magnetization
augmentation part 9.1594750 magnetization
Broyden mixing:
rms(total) = 0.39604E-01 rms(broyden)= 0.39447E-01
rms(prec ) = 0.44967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9458
2.5174 1.7805 1.7805 1.5005 0.8170 0.8170 0.9105 0.7283 0.7283 0.5053
0.3155 0.3532 0.3532 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37356.22448058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13097679
PAW double counting = 34737.34457498 -34067.81509661
entropy T*S EENTRO = -0.05595374
eigenvalues EBANDS = -2611.24299971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24548708 eV
energy without entropy = -444.18953334 energy(sigma->0) = -444.22683584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1212286E-02 (-0.1629475E-03)
number of electron 325.9999897 magnetization
augmentation part 9.1666047 magnetization
Broyden mixing:
rms(total) = 0.29419E-01 rms(broyden)= 0.29326E-01
rms(prec ) = 0.33378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0158
2.6648 2.2366 2.2366 1.0957 1.0957 0.7823 0.7823 0.8244 0.8244 0.6805
0.6805 0.5147 0.3681 0.3164 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37356.05234533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12818701
PAW double counting = 34741.34018909 -34071.81488128
entropy T*S EENTRO = -0.05269464
eigenvalues EBANDS = -2611.41264600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24669937 eV
energy without entropy = -444.19400473 energy(sigma->0) = -444.22913449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3000170E-02 (-0.1955799E-03)
number of electron 325.9999897 magnetization
augmentation part 9.1786908 magnetization
Broyden mixing:
rms(total) = 0.14559E-01 rms(broyden)= 0.14440E-01
rms(prec ) = 0.16097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
2.8341 2.3790 2.3790 1.3618 1.3618 0.7961 0.7961 0.9105 0.9105 0.6954
0.6954 0.6531 0.5178 0.3682 0.3164 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37355.80986668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14121836
PAW double counting = 34743.37994698 -34073.85615207
entropy T*S EENTRO = -0.05284532
eigenvalues EBANDS = -2611.66949260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24969954 eV
energy without entropy = -444.19685422 energy(sigma->0) = -444.23208443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3301210E-02 (-0.1944222E-03)
number of electron 325.9999898 magnetization
augmentation part 9.1879346 magnetization
Broyden mixing:
rms(total) = 0.20368E-01 rms(broyden)= 0.20191E-01
rms(prec ) = 0.23789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1202
3.5788 2.5017 1.6392 1.6392 1.6725 1.0968 1.0968 0.7932 0.7932 0.7488
0.7488 0.6996 0.6996 0.5170 0.3682 0.3164 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37355.07239103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13286285
PAW double counting = 34717.36118749 -34047.82999989
entropy T*S EENTRO = -0.05737534
eigenvalues EBANDS = -2612.40477662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25300075 eV
energy without entropy = -444.19562541 energy(sigma->0) = -444.23387563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1218382E-02 (-0.1063350E-03)
number of electron 325.9999897 magnetization
augmentation part 9.1808958 magnetization
Broyden mixing:
rms(total) = 0.35058E-02 rms(broyden)= 0.33366E-02
rms(prec ) = 0.40613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
3.7599 2.3453 1.7304 1.7304 1.3133 1.3133 1.2076 0.7946 0.7946 0.8449
0.8449 0.7247 0.7247 0.6607 0.5177 0.3682 0.3164 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37354.53488770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13243905
PAW double counting = 34715.28939760 -34045.76100562
entropy T*S EENTRO = -0.05563388
eigenvalues EBANDS = -2612.94202036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25421913 eV
energy without entropy = -444.19858525 energy(sigma->0) = -444.23567451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7576482E-03 (-0.2242516E-04)
number of electron 325.9999897 magnetization
augmentation part 9.1803023 magnetization
Broyden mixing:
rms(total) = 0.27249E-02 rms(broyden)= 0.27036E-02
rms(prec ) = 0.31116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
4.0612 2.4970 2.0034 2.0034 1.3731 1.3731 0.7943 0.7943 0.9567 0.9567
0.7637 0.7637 0.7395 0.7395 0.3164 0.3682 0.5180 0.5559 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37354.31559563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13193533
PAW double counting = 34718.08651864 -34048.55926584
entropy T*S EENTRO = -0.05561121
eigenvalues EBANDS = -2613.16044985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25497678 eV
energy without entropy = -444.19936557 energy(sigma->0) = -444.23643971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.4391616E-03 (-0.8742070E-05)
number of electron 325.9999898 magnetization
augmentation part 9.1826363 magnetization
Broyden mixing:
rms(total) = 0.61623E-02 rms(broyden)= 0.61543E-02
rms(prec ) = 0.70859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
5.2375 2.6878 2.3094 1.7036 1.7036 1.5016 1.1431 1.1431 0.7943 0.7943
0.3164 0.3682 0.7397 0.7397 0.5174 0.7880 0.7880 0.7964 0.6579 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37354.19321931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12913400
PAW double counting = 34718.06178393 -34048.53302415
entropy T*S EENTRO = -0.05601583
eigenvalues EBANDS = -2613.28156636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25541594 eV
energy without entropy = -444.19940011 energy(sigma->0) = -444.23674400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.5778985E-03 (-0.1113059E-04)
number of electron 325.9999897 magnetization
augmentation part 9.1812708 magnetization
Broyden mixing:
rms(total) = 0.34014E-02 rms(broyden)= 0.33920E-02
rms(prec ) = 0.37648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
6.1477 2.8201 2.2250 1.8379 1.8379 1.4751 1.1255 1.1255 0.7950 0.7950
0.8810 0.8810 0.3164 0.3682 0.7348 0.7348 0.5175 0.7372 0.7372 0.6394
0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37353.99954628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12923852
PAW double counting = 34725.42046349 -34055.89330891
entropy T*S EENTRO = -0.05549714
eigenvalues EBANDS = -2613.47483530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25599384 eV
energy without entropy = -444.20049670 energy(sigma->0) = -444.23749479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1071347E-03 (-0.3251889E-05)
number of electron 325.9999897 magnetization
augmentation part 9.1795495 magnetization
Broyden mixing:
rms(total) = 0.16937E-02 rms(broyden)= 0.16745E-02
rms(prec ) = 0.18466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
6.3298 2.8454 2.1734 1.9740 1.9740 1.2823 1.2823 1.1753 1.1753 0.7945
0.7945 1.0826 0.7604 0.7604 0.7467 0.7467 0.3164 0.3682 0.5174 0.6684
0.7071 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37353.92815566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12941759
PAW double counting = 34726.21860754 -34056.69248204
entropy T*S EENTRO = -0.05543471
eigenvalues EBANDS = -2613.54554549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25610097 eV
energy without entropy = -444.20066626 energy(sigma->0) = -444.23762274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.5824932E-04 (-0.1291828E-05)
number of electron 325.9999897 magnetization
augmentation part 9.1792862 magnetization
Broyden mixing:
rms(total) = 0.13490E-02 rms(broyden)= 0.13458E-02
rms(prec ) = 0.15095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
6.6364 2.8742 2.0566 2.0566 1.9697 1.3585 1.3585 1.0550 1.0550 1.1789
0.7949 0.7949 0.7409 0.7409 0.8120 0.8120 0.3164 0.3682 0.5175 0.7416
0.7416 0.6705 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37353.90266942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12895095
PAW double counting = 34725.25041297 -34055.72453837
entropy T*S EENTRO = -0.05555077
eigenvalues EBANDS = -2613.57025637
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25615922 eV
energy without entropy = -444.20060846 energy(sigma->0) = -444.23764230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3203033E-04 (-0.2750405E-06)
number of electron 325.9999897 magnetization
augmentation part 9.1791986 magnetization
Broyden mixing:
rms(total) = 0.10644E-02 rms(broyden)= 0.10611E-02
rms(prec ) = 0.12288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
6.7581 3.0469 2.1488 2.1488 2.0443 1.4677 1.4677 1.3795 1.3795 0.7947
0.7947 1.0135 1.0135 0.9230 0.7436 0.7436 0.7822 0.7822 0.3164 0.3682
0.5175 0.7431 0.6562 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37353.88623590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12885271
PAW double counting = 34724.94498896 -34055.41859820
entropy T*S EENTRO = -0.05566282
eigenvalues EBANDS = -2613.58702779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25619125 eV
energy without entropy = -444.20052843 energy(sigma->0) = -444.23763698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4166372E-04 (-0.1377949E-05)
number of electron 325.9999897 magnetization
augmentation part 9.1799093 magnetization
Broyden mixing:
rms(total) = 0.94472E-03 rms(broyden)= 0.93326E-03
rms(prec ) = 0.10081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
7.0186 3.2838 2.3635 2.1573 2.1573 1.6829 1.6829 1.1220 1.1220 1.1643
1.1643 0.7948 0.7948 0.9246 0.9246 0.3164 0.3682 0.7484 0.7484 0.5175
0.7525 0.7525 0.6619 0.7187 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37353.87099712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12845338
PAW double counting = 34724.50715320 -34054.97964404
entropy T*S EENTRO = -0.05585725
eigenvalues EBANDS = -2613.60283287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25623292 eV
energy without entropy = -444.20037567 energy(sigma->0) = -444.23761383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2112654E-04 (-0.3848321E-06)
number of electron 325.9999897 magnetization
augmentation part 9.1796186 magnetization
Broyden mixing:
rms(total) = 0.55084E-03 rms(broyden)= 0.54985E-03
rms(prec ) = 0.57821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
7.3848 3.6570 2.5160 2.2812 2.2812 1.5451 1.5451 1.1205 1.1205 1.3080
1.3080 0.7947 0.7947 0.3164 0.3682 0.8987 0.8987 0.7500 0.7500 0.7658
0.7658 0.5175 0.8107 0.7634 0.6537 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37353.84281338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12834830
PAW double counting = 34723.96156537 -34054.43431870
entropy T*S EENTRO = -0.05583936
eigenvalues EBANDS = -2613.63068805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25625404 eV
energy without entropy = -444.20041468 energy(sigma->0) = -444.23764092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8257772E-05 (-0.2269252E-06)
number of electron 325.9999897 magnetization
augmentation part 9.1796186 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22681.73561758
-Hartree energ DENC = -37353.83324011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12820257
PAW double counting = 34723.78375915 -34054.25679782
entropy T*S EENTRO = -0.05581525
eigenvalues EBANDS = -2613.63986262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25626230 eV
energy without entropy = -444.20044705 energy(sigma->0) = -444.23765722
--------------------------------------------------------------------------------------------------------
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 -89.9348 2 -89.9612 3 -89.9331 4 -89.9306 5 -90.0690
6 -90.0819 7 -89.8002 8 -90.2682 9 -89.7939 10 -90.2623
11 -90.4664 12 -89.8993 13 -89.9331 14 -89.9095 15 -89.9862
16 -90.0774 17 -90.0492 18 -89.9145 19 -90.2596 20 -89.9283
21 -90.2705 22 -89.9298 23 -89.9728 24 -89.9321 25 -89.9300
26 -90.1416 27 -90.0783 28 -89.7714 29 -90.2731 30 -89.7934
31 -90.2602 32 -89.9053 33 -89.9316 34 -89.9073 35 -89.9798
36 -90.0145 37 -90.1447 38 -89.9355 39 -90.2581 40 -89.9468
41 -90.2695 42 -90.4116 43 -76.5766 44 -76.8540 45 -77.0386
46 -77.0406 47 -76.7931 48 -76.6158 49 -77.0395 50 -77.0405
51 -76.5344 52 -76.8270 53 -77.0322 54 -77.0373 55 -76.8342
56 -76.6319 57 -77.0406 58 -77.0359 59 -40.0355 60 -40.3396
61 -40.3727 62 -40.0015 63 -40.4741 64 -40.3702 65 -40.3427
66 -40.2839 67 -39.9852 68 -40.3469 69 -40.3698 70 -39.9838
71 -40.3715 72 -40.3391 73 -37.4699 74 -68.4419 75 -80.6875
76 -80.3933 77 -80.4066 78 -80.8510 79 -77.6565 80 -77.7839
E-fermi : -0.9872 XC(G=0): -5.5473 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0821 2.00000
2 -24.9897 2.00000
3 -24.4533 2.00000
4 -24.4113 2.00000
5 -21.9210 2.00000
6 -21.7791 2.00000
7 -21.7358 2.00000
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10 -21.2475 2.00000
11 -21.2441 2.00000
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14 -21.0404 2.00000
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16 -20.8083 2.00000
17 -20.8004 2.00000
18 -20.7470 2.00000
19 -20.6648 2.00000
20 -20.5705 2.00000
21 -20.4830 2.00000
22 -20.4744 2.00000
23 -15.4411 2.00000
24 -12.4338 2.00000
25 -11.7515 2.00000
26 -11.4363 2.00000
27 -11.3580 2.00000
28 -11.0039 2.00000
29 -10.9908 2.00000
30 -10.8050 2.00000
31 -10.6729 2.00000
32 -10.4963 2.00000
33 -10.4740 2.00000
34 -10.3673 2.00000
35 -10.3652 2.00000
36 -10.2508 2.00000
37 -10.2256 2.00000
38 -10.1398 2.00000
39 -10.1254 2.00000
40 -10.1003 2.00000
41 -9.7676 2.00000
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44 -9.6795 2.00000
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48 -9.2302 2.00000
49 -9.1399 2.00000
50 -8.9270 2.00000
51 -8.9037 2.00000
52 -8.7654 2.00000
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55 -8.3742 2.00000
56 -8.1724 2.00000
57 -8.0554 2.00000
58 -7.9801 2.00000
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60 -7.8545 2.00000
61 -7.7467 2.00000
62 -7.7066 2.00000
63 -7.6292 2.00000
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65 -7.2010 2.00000
66 -7.1056 2.00000
67 -7.0557 2.00000
68 -6.9969 2.00000
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70 -6.9343 2.00000
71 -6.8941 2.00000
72 -6.8417 2.00000
73 -6.8307 2.00000
74 -6.7288 2.00000
75 -6.6507 2.00000
76 -6.5931 2.00000
77 -6.4657 2.00000
78 -6.3587 2.00000
79 -6.3062 2.00000
80 -6.1035 2.00000
81 -5.9670 2.00000
82 -5.9035 2.00000
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84 -5.7815 2.00000
85 -5.7439 2.00000
86 -5.7234 2.00000
87 -5.6567 2.00000
88 -5.6167 2.00000
89 -5.5736 2.00000
90 -5.4966 2.00000
91 -5.3802 2.00000
92 -5.3382 2.00000
93 -5.1969 2.00000
94 -5.1555 2.00000
95 -5.1044 2.00000
96 -5.0643 2.00000
97 -5.0628 2.00000
98 -5.0112 2.00000
99 -4.9329 2.00000
100 -4.8698 2.00000
101 -4.8322 2.00000
102 -4.7985 2.00000
103 -4.7662 2.00000
104 -4.7478 2.00000
105 -4.7039 2.00000
106 -4.6968 2.00000
107 -4.6771 2.00000
108 -4.6065 2.00000
109 -4.5850 2.00000
110 -4.5383 2.00000
111 -4.5295 2.00000
112 -4.4814 2.00000
113 -4.4629 2.00000
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115 -4.4122 2.00000
116 -4.2846 2.00000
117 -4.2367 2.00000
118 -4.1834 2.00000
119 -4.1796 2.00000
120 -4.1213 2.00000
121 -4.1067 2.00000
122 -4.0519 2.00000
123 -3.8209 2.00000
124 -3.8093 2.00000
125 -3.7826 2.00000
126 -3.7681 2.00000
127 -3.6662 2.00000
128 -3.6017 2.00000
129 -3.5759 2.00000
130 -3.5520 2.00000
131 -3.5260 2.00000
132 -3.5114 2.00000
133 -3.2702 2.00000
134 -3.2335 2.00000
135 -3.1514 2.00000
136 -2.7219 2.00000
137 -2.6944 2.00000
138 -2.6252 2.00000
139 -2.5293 2.00000
140 -2.4048 2.00000
141 -2.4017 2.00000
142 -2.3920 2.00000
143 -2.3663 2.00000
144 -2.3199 2.00000
145 -2.3130 2.00000
146 -2.3029 2.00000
147 -2.2527 2.00000
148 -2.2326 2.00000
149 -2.2118 2.00000
150 -2.1734 2.00000
151 -2.0389 2.00000
152 -2.0265 2.00000
153 -2.0086 2.00000
154 -1.9052 2.00000
155 -1.8756 2.00000
156 -1.8247 2.00000
157 -1.7163 2.00000
158 -1.5222 2.00102
159 -1.4949 2.00194
160 -1.2778 2.05937
161 -1.1168 1.88083
162 -1.0518 1.51687
163 -0.9638 0.80360
164 -0.7250 -0.06890
165 0.2341 -0.00000
166 0.5490 -0.00000
167 0.5576 -0.00000
168 0.6284 -0.00000
169 0.6311 -0.00000
170 0.6379 -0.00000
171 0.8098 -0.00000
172 0.8346 -0.00000
173 0.8767 -0.00000
174 0.9174 -0.00000
175 0.9831 -0.00000
176 1.1248 -0.00000
177 1.1437 -0.00000
178 1.2920 -0.00000
179 1.4776 -0.00000
180 1.5040 -0.00000
181 1.6178 -0.00000
182 1.6235 -0.00000
183 1.9887 -0.00000
184 1.9979 -0.00000
185 2.0652 -0.00000
186 2.1409 -0.00000
187 2.1700 -0.00000
188 2.1996 -0.00000
189 2.3215 -0.00000
190 2.3696 -0.00000
191 2.3868 -0.00000
192 2.4137 -0.00000
193 2.4429 -0.00000
194 2.4786 -0.00000
195 2.4911 -0.00000
196 2.7281 -0.00000
197 2.7323 -0.00000
198 2.7938 -0.00000
199 2.9002 -0.00000
200 3.0695 -0.00000
201 3.0962 -0.00000
202 3.1085 -0.00000
203 3.1108 -0.00000
204 3.1268 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0802 2.00000
2 -24.9903 2.00000
3 -24.4526 2.00000
4 -24.4109 2.00000
5 -21.9204 2.00000
6 -21.6219 2.00000
7 -21.6202 2.00000
8 -21.5889 2.00000
9 -21.5870 2.00000
10 -21.4766 2.00000
11 -21.4617 2.00000
12 -20.9526 2.00000
13 -20.9288 2.00000
14 -20.9271 2.00000
15 -20.8887 2.00000
16 -20.8862 2.00000
17 -20.8047 2.00000
18 -20.6764 2.00000
19 -20.6583 2.00000
20 -20.6414 2.00000
21 -20.5514 2.00000
22 -20.4737 2.00000
23 -15.4403 2.00000
24 -11.9064 2.00000
25 -11.8987 2.00000
26 -11.2778 2.00000
27 -11.2585 2.00000
28 -11.0472 2.00000
29 -11.0113 2.00000
30 -10.8972 2.00000
31 -10.8889 2.00000
32 -10.7919 2.00000
33 -10.6884 2.00000
34 -10.6019 2.00000
35 -10.5792 2.00000
36 -10.4051 2.00000
37 -10.3680 2.00000
38 -10.3590 2.00000
39 -10.3095 2.00000
40 -9.7730 2.00000
41 -9.7668 2.00000
42 -9.7365 2.00000
43 -9.6387 2.00000
44 -9.6251 2.00000
45 -9.4752 2.00000
46 -9.4628 2.00000
47 -9.4592 2.00000
48 -9.4006 2.00000
49 -9.3651 2.00000
50 -8.7423 2.00000
51 -8.7320 2.00000
52 -8.6888 2.00000
53 -8.5286 2.00000
54 -8.5201 2.00000
55 -8.4361 2.00000
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58 -7.9019 2.00000
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60 -7.6168 2.00000
61 -7.6073 2.00000
62 -7.5359 2.00000
63 -7.5166 2.00000
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65 -7.2807 2.00000
66 -7.0201 2.00000
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69 -6.8084 2.00000
70 -6.7484 2.00000
71 -6.7313 2.00000
72 -6.6576 2.00000
73 -6.5718 2.00000
74 -6.4314 2.00000
75 -6.1798 2.00000
76 -6.0916 2.00000
77 -6.0549 2.00000
78 -6.0322 2.00000
79 -5.9815 2.00000
80 -5.9288 2.00000
81 -5.8732 2.00000
82 -5.8588 2.00000
83 -5.7269 2.00000
84 -5.6600 2.00000
85 -5.6193 2.00000
86 -5.5735 2.00000
87 -5.5388 2.00000
88 -5.5085 2.00000
89 -5.4668 2.00000
90 -5.4410 2.00000
91 -5.4269 2.00000
92 -5.3902 2.00000
93 -5.3221 2.00000
94 -5.2638 2.00000
95 -5.2319 2.00000
96 -5.1711 2.00000
97 -5.0692 2.00000
98 -5.0562 2.00000
99 -5.0126 2.00000
100 -5.0013 2.00000
101 -4.9597 2.00000
102 -4.9432 2.00000
103 -4.9245 2.00000
104 -4.7937 2.00000
105 -4.7602 2.00000
106 -4.7382 2.00000
107 -4.7184 2.00000
108 -4.6919 2.00000
109 -4.6042 2.00000
110 -4.5791 2.00000
111 -4.5689 2.00000
112 -4.5032 2.00000
113 -4.4795 2.00000
114 -4.3972 2.00000
115 -4.3730 2.00000
116 -4.3173 2.00000
117 -4.3115 2.00000
118 -4.2598 2.00000
119 -4.2433 2.00000
120 -4.1301 2.00000
121 -4.1224 2.00000
122 -4.0417 2.00000
123 -4.0016 2.00000
124 -3.9687 2.00000
125 -3.9165 2.00000
126 -3.8987 2.00000
127 -3.8796 2.00000
128 -3.7526 2.00000
129 -3.7115 2.00000
130 -3.5232 2.00000
131 -3.5002 2.00000
132 -3.4304 2.00000
133 -3.4037 2.00000
134 -3.3387 2.00000
135 -3.3263 2.00000
136 -3.1730 2.00000
137 -3.1688 2.00000
138 -3.1480 2.00000
139 -3.1331 2.00000
140 -3.0928 2.00000
141 -2.9636 2.00000
142 -2.9403 2.00000
143 -2.7605 2.00000
144 -2.6898 2.00000
145 -2.4087 2.00000
146 -2.4050 2.00000
147 -2.3082 2.00000
148 -2.2903 2.00000
149 -2.2525 2.00000
150 -2.2238 2.00000
151 -2.2055 2.00000
152 -2.1407 2.00000
153 -2.1147 2.00000
154 -2.0782 2.00000
155 -1.9948 2.00000
156 -1.9823 2.00000
157 -1.9223 2.00000
158 -1.9056 2.00000
159 -1.8986 2.00000
160 -1.7742 2.00000
161 -1.7533 2.00000
162 -1.4927 2.00204
163 -1.1134 1.86699
164 -0.9724 0.87580
165 0.3015 -0.00000
166 0.3060 -0.00000
167 0.7663 -0.00000
168 0.7714 -0.00000
169 1.4609 -0.00000
170 1.4869 -0.00000
171 1.5428 -0.00000
172 1.5490 -0.00000
173 1.5617 -0.00000
174 1.5776 -0.00000
175 1.7138 -0.00000
176 1.7211 -0.00000
177 1.9065 -0.00000
178 1.9208 -0.00000
179 2.1227 -0.00000
180 2.1290 -0.00000
181 2.1828 -0.00000
182 2.1952 -0.00000
183 2.2854 -0.00000
184 2.2931 -0.00000
185 2.3051 -0.00000
186 2.3184 -0.00000
187 2.3364 -0.00000
188 2.3420 -0.00000
189 2.5258 -0.00000
190 2.5323 -0.00000
191 2.5574 -0.00000
192 2.5653 -0.00000
193 2.7341 -0.00000
194 2.7569 -0.00000
195 3.2498 -0.00000
196 3.2586 -0.00000
197 3.3463 -0.00000
198 3.3557 -0.00000
199 3.4160 -0.00000
200 3.4226 -0.00000
201 3.4502 -0.00000
202 3.4516 -0.00000
203 3.5491 -0.00000
204 3.5659 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0815 2.00000
2 -24.9891 2.00000
3 -24.4529 2.00000
4 -24.4111 2.00000
5 -21.9206 2.00000
6 -21.7623 2.00000
7 -21.7535 2.00000
8 -21.6424 2.00000
9 -21.2479 2.00000
10 -21.2471 2.00000
11 -21.2444 2.00000
12 -21.2422 2.00000
13 -21.0693 2.00000
14 -21.0404 2.00000
15 -20.9568 2.00000
16 -20.7992 2.00000
17 -20.7864 2.00000
18 -20.7671 2.00000
19 -20.6674 2.00000
20 -20.5584 2.00000
21 -20.4913 2.00000
22 -20.4737 2.00000
23 -15.4410 2.00000
24 -12.1859 2.00000
25 -12.1524 2.00000
26 -11.5415 2.00000
27 -11.4988 2.00000
28 -10.8964 2.00000
29 -10.8293 2.00000
30 -10.4810 2.00000
31 -10.4217 2.00000
32 -10.4118 2.00000
33 -10.4014 2.00000
34 -10.3264 2.00000
35 -10.2394 2.00000
36 -10.2334 2.00000
37 -10.2100 2.00000
38 -10.1946 2.00000
39 -10.1627 2.00000
40 -10.1334 2.00000
41 -10.1105 2.00000
42 -9.7876 2.00000
43 -9.7422 2.00000
44 -9.7210 2.00000
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50 -8.8860 2.00000
51 -8.8580 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28735.53086-34250.72565 28196.86464 85.61231 -40.32414 -65.03926
Hartree 33128.25197-27929.79880 32155.32855 60.78261 -39.35844 -54.56583
E(xc) -1327.54317 -1329.06249 -1327.13278 -0.00194 0.17989 -0.16558
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n-local 893.41978 909.92261 909.32476 1.21571 -2.94627 3.85035
augment -23.23955 -21.85192 -23.35725 -0.01718 0.90273 1.57009
Kinetic 4559.67626 4537.77743 4513.27323 4.07084 6.80512 1.63351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4609856 -19.6979484 -19.7328170 -1.3315482 0.8299583 -0.9020773
in kB -4.1599450 -15.0050539 -15.0316153 -1.0143165 0.6322267 -0.6871639
external PRESSURE = -11.3988714 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.622E+03 0.502E+02 -.496E+02 -.643E+03 -.564E+02 0.237E+02 0.209E+02 0.621E+01 -.163E-04 0.393E-03 0.671E-04
0.262E+02 0.624E+03 -.501E+02 -.501E+02 -.645E+03 0.566E+02 0.239E+02 0.210E+02 -.646E+01 -.145E-04 -.265E-03 -.551E-03
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0.263E+02 0.624E+03 0.505E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.637E+01 -.742E-05 -.537E-03 0.130E-03
0.259E+02 0.619E+03 -.503E+02 -.496E+02 -.639E+03 0.562E+02 0.237E+02 0.206E+02 -.588E+01 -.278E-05 0.201E-03 0.354E-03
0.386E+02 -.307E+03 0.452E+02 -.651E+02 0.307E+03 -.228E+02 0.265E+02 0.103E+00 -.224E+02 0.419E-03 -.167E-02 -.756E-03
-.479E+02 -.439E+03 -.208E+02 0.702E+02 0.461E+03 0.267E+02 -.223E+02 -.213E+02 -.584E+01 0.104E-03 -.165E-02 0.302E-03
0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.615E+01 -.847E-05 0.442E-03 0.554E-04
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.643E+01 -.437E-04 -.324E-03 -.551E-03
-.452E+02 -.447E+03 0.708E+01 0.676E+02 0.468E+03 -.132E+02 -.224E+02 -.206E+02 0.611E+01 -.684E-04 -.149E-02 0.155E-03
-.159E+01 -.204E+03 -.151E+02 0.572E+00 0.200E+03 -.210E+01 0.975E+00 0.344E+01 0.172E+02 0.555E-03 -.219E-02 0.638E-03
0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.644E+03 -.570E+02 0.239E+02 0.209E+02 0.637E+01 -.320E-04 -.507E-03 0.132E-03
0.261E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.494E-04 0.158E-03 0.373E-03
0.399E+02 -.855E+02 0.313E+02 -.449E+02 0.864E+02 -.357E+02 0.507E+01 -.917E+00 0.447E+01 0.993E-05 -.268E-03 0.839E-04
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.842E+00 -.466E+01 -.477E-04 0.116E-03 -.678E-05
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.882E+00 0.470E+01 -.562E-04 -.102E-04 -.133E-04
0.420E+02 -.863E+02 -.285E+02 -.472E+02 0.875E+02 0.330E+02 0.513E+01 -.116E+01 -.443E+01 -.140E-04 -.256E-03 0.487E-04
0.504E+02 -.114E+03 -.727E+01 -.568E+02 0.120E+03 0.554E+01 0.622E+01 -.525E+01 0.168E+01 -.755E-04 -.166E-03 -.872E-05
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.530E+01 0.878E+00 -.470E+01 -.650E-04 -.198E-04 -.764E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.874E+00 0.464E+01 -.644E-04 0.101E-03 0.104E-03
-.333E+02 -.119E+03 0.252E+02 0.386E+02 0.125E+03 -.257E+02 -.528E+01 -.603E+01 0.394E+00 0.162E-03 -.123E-03 -.750E-04
0.377E+02 -.826E+02 0.297E+02 -.428E+02 0.836E+02 -.340E+02 0.516E+01 -.968E+00 0.438E+01 -.238E-04 -.248E-03 0.188E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.855E+00 -.467E+01 -.626E-04 0.107E-03 -.150E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.880E+00 0.470E+01 -.622E-04 -.134E-04 -.134E-04
0.346E+02 -.859E+02 -.327E+02 -.397E+02 0.869E+02 0.371E+02 0.504E+01 -.105E+01 -.441E+01 -.402E-05 -.250E-03 0.414E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.875E+00 -.470E+01 -.680E-04 -.268E-04 -.783E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.855E+00 0.465E+01 -.598E-04 0.971E-04 0.971E-04
0.428E+01 -.545E+02 0.266E+00 -.317E+01 0.488E+02 -.205E+01 -.117E+01 0.637E+01 0.185E+01 -.534E-03 0.154E-02 0.683E-03
0.188E+02 -.487E+03 -.273E+02 -.215E+02 0.498E+03 0.295E+02 0.276E+01 -.116E+02 -.259E+01 -.136E-02 -.263E-03 0.148E-02
-.211E+03 -.754E+03 -.731E+02 0.253E+03 0.768E+03 0.663E+02 -.423E+02 -.142E+02 0.682E+01 0.175E-02 -.867E-03 0.569E-03
-.311E+01 -.757E+03 0.344E+03 0.998E+01 0.775E+03 -.389E+03 -.687E+01 -.186E+02 0.449E+02 -.120E-02 -.167E-02 -.133E-02
0.479E+02 -.780E+03 -.330E+03 -.584E+02 0.797E+03 0.373E+03 0.105E+02 -.167E+02 -.435E+02 0.338E-03 -.490E-03 0.878E-03
0.190E+03 -.743E+03 0.403E+02 -.229E+03 0.755E+03 -.320E+02 0.392E+02 -.116E+02 -.835E+01 -.179E-02 -.634E-03 -.386E-03
0.876E+02 -.850E+03 -.123E+03 -.944E+02 0.894E+03 0.134E+03 0.644E+01 -.443E+02 -.102E+02 -.116E-02 0.171E-02 0.160E-02
-.158E+03 -.816E+03 0.211E+03 0.160E+03 0.821E+03 -.214E+03 -.259E+01 -.578E+01 0.296E+01 0.119E-03 0.196E-02 0.529E-03
-----------------------------------------------------------------------------------------------
-.738E+02 0.535E+02 0.218E+02 0.227E-12 -.909E-12 0.284E-13 0.738E+02 -.535E+02 -.218E+02 -.509E-02 -.225E-01 0.453E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50074 7.77679 0.68292 0.004331 0.002555 -0.003464
6.50473 9.75366 4.81966 -0.013293 0.020940 0.004545
0.75326 7.77522 2.09177 0.003440 -0.001906 0.009191
0.75537 9.70356 3.44514 -0.001464 0.017094 0.007798
6.55707 13.70617 4.73383 0.016423 -0.024472 -0.012030
0.79735 13.61361 3.33347 -0.079970 -0.038858 -0.063687
6.51186 11.61680 0.69853 -0.006704 0.005268 0.015400
6.47547 5.80696 4.79217 0.004059 -0.001758 0.007235
0.76392 11.61076 2.09394 -0.028946 0.000726 -0.035959
0.72706 5.78801 3.40184 0.002632 -0.003218 -0.002651
2.58030 16.67642 5.66984 -0.066697 -0.021883 -0.096544
6.50399 7.79196 6.11768 0.002733 -0.004845 -0.001716
6.50637 9.71342 10.17609 0.010855 0.042209 -0.002310
0.75709 7.80390 7.51860 0.005092 0.012330 0.011033
0.76215 9.78620 8.80322 -0.002078 -0.013789 -0.002226
6.50994 13.61848 10.27809 0.074809 -0.005313 0.053485
0.77714 13.72764 8.91788 -0.059311 -0.276995 0.183137
6.51399 11.75176 6.09782 0.000248 0.003051 -0.014713
6.47515 5.78636 10.21668 0.004872 -0.006984 0.000694
0.75992 11.78694 7.51653 -0.000373 -0.016072 -0.022189
0.72861 5.80776 8.83105 0.003132 0.008700 -0.016464
2.66922 7.77658 0.68306 -0.003718 -0.009197 -0.007367
2.67180 9.76042 4.81879 0.008555 -0.006842 0.000954
4.58486 7.77522 2.09074 -0.002577 0.013413 0.015895
4.58947 9.70318 3.44542 -0.000203 0.031720 0.001236
2.71595 13.67290 4.70218 -0.028791 0.182466 0.109681
4.64046 13.63280 3.34157 0.077234 -0.026841 -0.020398
2.68301 11.60520 0.71699 0.016960 -0.021458 0.031272
2.64380 5.80222 4.79022 0.002286 0.010724 0.011466
4.60266 11.61930 2.10298 0.039321 0.005033 -0.030495
4.56002 5.79025 3.40214 -0.000452 -0.009020 -0.003334
2.67084 7.79162 6.11433 0.000762 0.004723 -0.011481
2.67729 9.71524 10.18094 -0.010517 -0.000618 -0.008172
4.58648 7.79820 7.51628 -0.002924 -0.000463 0.001100
4.59021 9.77310 8.80288 0.000881 0.001562 -0.012855
2.67323 13.59321 10.30965 0.001990 -0.020399 0.042433
4.56965 13.67582 8.92360 0.066757 0.059227 -0.034842
2.67470 11.75958 6.09878 -0.003435 -0.135359 0.034305
2.64410 5.78548 10.21729 -0.002836 -0.004975 0.005478
4.59358 11.76397 7.50534 0.003269 -0.052454 -0.001162
4.55960 5.80516 8.83008 -0.001878 0.002644 -0.012472
4.61589 16.71832 8.01678 0.195935 0.070618 0.018323
2.71858 15.02295 5.64021 -0.056153 0.178097 -0.125006
0.85380 14.93158 2.29417 -0.009929 0.016030 -0.013951
2.55923 4.50514 5.86531 0.004178 0.011761 -0.002487
0.64102 4.48003 2.34010 0.003082 0.002502 0.000847
2.77797 14.90677 0.50806 -0.002432 0.041714 0.043068
0.98155 15.16539 8.15446 0.002718 0.094478 -0.063667
2.55772 4.48099 0.44559 0.004151 -0.000380 -0.000631
0.64347 4.52161 7.74300 0.004867 0.005469 0.005140
6.54314 15.03896 5.70290 0.008324 0.005530 0.039050
4.70759 14.93665 2.28924 -0.016835 0.008347 0.009556
6.38944 4.51112 5.86826 0.004199 -0.000500 -0.002409
4.47487 4.48332 2.33947 0.003226 -0.005100 0.001190
6.60265 14.92983 0.48707 -0.003133 0.031304 -0.013261
4.56278 15.06748 8.05793 -0.038176 0.142460 -0.003039
6.39019 4.48201 0.44488 0.001448 -0.002301 0.000368
4.47426 4.51668 7.74529 0.005494 0.001349 0.002427
0.08915 15.03083 1.63950 0.008653 -0.006795 0.022096
7.15053 4.42419 6.51935 -0.000230 -0.002604 -0.002013
1.40008 4.38821 1.68909 -0.000330 -0.002955 0.001989
2.01095 15.03932 1.15107 -0.001535 0.000818 -0.001942
0.23021 15.75717 7.96823 -0.134469 0.182526 -0.047306
7.14890 4.39071 1.09656 -0.000565 -0.003495 -0.001904
1.40566 4.42980 7.09373 -0.001915 -0.001145 0.004539
7.20806 15.75850 5.63070 -0.042258 0.033603 -0.038082
3.93185 15.04245 1.64921 0.005262 0.012279 0.004713
3.31959 4.41657 6.51681 -0.001100 0.002364 -0.004063
5.23337 4.39180 1.68780 0.000636 -0.004196 0.001131
5.83759 15.04946 1.13904 0.007757 -0.011993 -0.016178
3.31670 4.39017 1.09682 0.000419 -0.003392 -0.000965
5.23586 4.42762 7.09492 0.000328 -0.002170 0.002471
3.33960 18.89832 7.09786 -0.063669 0.636113 0.057797
3.57927 17.34367 6.84657 0.110532 0.030210 -0.386888
6.16741 17.08635 7.80855 -0.054056 -0.057638 0.016314
2.77243 17.19842 4.17834 0.000851 -0.129752 0.060017
4.27058 17.22754 9.49783 -0.002607 -0.088695 -0.266187
0.99210 16.93321 5.95613 0.370366 -0.037781 -0.066980
3.17542 19.83310 7.35243 -0.308886 0.086649 0.389835
4.56823 18.88849 5.52147 -0.038620 -0.953997 0.246285
-----------------------------------------------------------------------------------
total drift: -0.000257 0.013359 0.011480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2562623017 eV
energy without entropy= -444.2004470494 energy(sigma->0) = -444.23765722
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.925 0.057 1.706
2 0.723 0.925 0.061 1.710
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.921 0.167 1.794
6 0.711 0.925 0.153 1.788
7 0.726 0.934 0.058 1.719
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.771
11 0.623 0.935 0.466 2.025
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.716
14 0.726 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.712 0.920 0.152 1.783
17 0.706 0.926 0.170 1.803
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.773
20 0.727 0.914 0.055 1.695
21 0.706 0.914 0.149 1.769
22 0.725 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.725 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.705 0.921 0.171 1.797
27 0.711 0.921 0.153 1.785
28 0.726 0.941 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.935 0.058 1.719
31 0.706 0.916 0.149 1.772
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.930 0.155 1.796
37 0.704 0.920 0.172 1.797
38 0.726 0.920 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.943 0.476 2.043
43 1.239 2.962 0.005 4.206
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.246 2.947 0.010 4.203
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.237 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 0.996 2.102 0.006 3.104
75 1.473 3.751 0.005 5.229
76 1.475 3.747 0.006 5.229
77 1.475 3.746 0.006 5.226
78 1.472 3.750 0.005 5.226
79 1.472 3.737 0.007 5.216
80 1.495 3.570 0.000 5.065
--------------------------------------------------
tot 61.82 110.33 5.00 177.16
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 776.838
User time (sec): 774.874
System time (sec): 1.964
Elapsed time (sec): 776.896
Maximum memory used (kb): 1589780.
Average memory used (kb): N/A
Minor page faults: 178901
Major page faults: 0
Voluntary context switches: 8518