iterations/neb0_image07_iter14_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 11:09:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.192- 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 0.859 0.542 0.438- 51 1.65 6 2.35 27 2.37 18 2.39
6 0.103 0.538 0.306- 44 1.68 26 2.35 9 2.35 5 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.337 0.660 0.521- 76 1.60 78 1.67 43 1.70 74 1.74 80 2.02
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.37
17 0.102 0.541 0.824- 48 1.67 16 2.35 36 2.37 20 2.39
18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.38 17 2.39
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.351 0.540 0.433- 43 1.66 6 2.35 27 2.36 38 2.38
27 0.607 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.198- 25 2.33 7 2.37 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.37
37 0.600 0.541 0.822- 56 1.64 36 2.37 16 2.37 40 2.39
38 0.351 0.463 0.562- 23 2.36 40 2.37 20 2.37 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.72
43 0.344 0.593 0.523- 26 1.66 11 1.70
44 0.113 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.02 36 1.68
48 0.115 0.603 0.774- 63 0.97 17 1.67
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.864 0.592 0.535- 66 0.99 5 1.65
52 0.616 0.591 0.210- 67 1.02 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.594 0.596 0.743- 37 1.64 42 1.64
57 0.834 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.081 0.627 0.710- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.621 0.530- 51 0.99
67 0.514 0.595 0.150- 52 1.02
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.442 0.749 0.648- 79 0.99
74 0.453 0.687 0.643- 42 1.72 11 1.74
75 0.797 0.679 0.720- 42 1.60
76 0.295 0.679 0.384- 11 1.60
77 0.544 0.681 0.878- 42 1.60
78 0.136 0.666 0.577- 11 1.67
79 0.435 0.788 0.662- 73 0.99
80 0.570 0.694 0.483- 11 2.02
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)
0.849117290 0.307700310 0.062764470
0.849723870 0.385284500 0.444468350
0.099036020 0.307457410 0.192445530
0.099189820 0.383478130 0.317592620
0.859196430 0.542285230 0.437510640
0.102783500 0.537604010 0.305931220
0.847284680 0.459018420 0.066424910
0.845469310 0.229789270 0.442073390
0.099295850 0.458547620 0.192089670
0.095264590 0.229035490 0.313891950
0.337204160 0.659770500 0.520796110
0.849658770 0.308068990 0.564993060
0.849314600 0.384412570 0.939063970
0.099322660 0.309137590 0.694301460
0.100268300 0.387589300 0.812807350
0.851223040 0.537293340 0.949592580
0.101650420 0.540615130 0.824373270
0.851026610 0.464259310 0.560892990
0.845502350 0.229026240 0.942498420
0.100478140 0.465635300 0.690514440
0.095619610 0.230146260 0.815016340
0.349145720 0.307717410 0.062898660
0.349819310 0.384715140 0.443538660
0.599197120 0.307900430 0.192382980
0.600262820 0.383998610 0.317806190
0.351064340 0.539591050 0.433423480
0.606857010 0.540878630 0.311775160
0.353135710 0.458820690 0.068317900
0.345223060 0.229465330 0.441910820
0.601459800 0.460736780 0.198474590
0.595412550 0.229403610 0.314063630
0.348740510 0.307725170 0.564895340
0.350787620 0.384500210 0.939601050
0.599135230 0.308444310 0.693295760
0.599951700 0.386533260 0.812130670
0.352337300 0.537002010 0.951730760
0.600161070 0.540689880 0.821931570
0.351086130 0.463140520 0.561804030
0.345602220 0.229037380 0.942635430
0.601083680 0.464771340 0.690895340
0.595473880 0.229782070 0.814851560
0.601438170 0.660263190 0.744864440
0.343562660 0.592557460 0.523157940
0.112809000 0.589584020 0.209893260
0.334435690 0.177994770 0.540588060
0.084166260 0.177299640 0.215965230
0.363266420 0.589337310 0.046427980
0.115276570 0.602676690 0.774404550
0.334390280 0.177505720 0.041071070
0.084578350 0.179500650 0.714104780
0.864228310 0.592492960 0.534990030
0.615896580 0.590953090 0.210165960
0.834220660 0.178422160 0.541009220
0.584577040 0.177748370 0.215891130
0.862425050 0.589943390 0.043537840
0.593686580 0.595660470 0.742632580
0.834456490 0.177500290 0.040940180
0.584341430 0.178944500 0.714457020
0.012770350 0.593991880 0.149708650
0.933430850 0.175171280 0.601214100
0.183185200 0.173786630 0.155829880
0.262775760 0.593873990 0.106625300
0.081032130 0.626880970 0.709841000
0.933438670 0.173955270 0.101116240
0.184084800 0.175784380 0.654272400
0.950276700 0.621369160 0.530334580
0.514436880 0.594878200 0.150446750
0.433474600 0.174668480 0.600874660
0.683564250 0.174174130 0.155737780
0.763080900 0.593966410 0.105154000
0.433444210 0.174039590 0.101198050
0.683698800 0.175493770 0.654405430
0.442207120 0.749446490 0.648147570
0.453162810 0.686691260 0.643255980
0.797330550 0.679218200 0.720313820
0.294637660 0.679490190 0.383614780
0.544070540 0.680832780 0.878208430
0.135630410 0.665502190 0.576617700
0.434941030 0.787871990 0.661736000
0.570046140 0.693953630 0.483090610
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)
0.84911729 0.30770031 0.06276447
0.84972387 0.38528450 0.44446835
0.09903602 0.30745741 0.19244553
0.09918982 0.38347813 0.31759262
0.85919643 0.54228523 0.43751064
0.10278350 0.53760401 0.30593122
0.84728468 0.45901842 0.06642491
0.84546931 0.22978927 0.44207339
0.09929585 0.45854762 0.19208967
0.09526459 0.22903549 0.31389195
0.33720416 0.65977050 0.52079611
0.84965877 0.30806899 0.56499306
0.84931460 0.38441257 0.93906397
0.09932266 0.30913759 0.69430146
0.10026830 0.38758930 0.81280735
0.85122304 0.53729334 0.94959258
0.10165042 0.54061513 0.82437327
0.85102661 0.46425931 0.56089299
0.84550235 0.22902624 0.94249842
0.10047814 0.46563530 0.69051444
0.09561961 0.23014626 0.81501634
0.34914572 0.30771741 0.06289866
0.34981931 0.38471514 0.44353866
0.59919712 0.30790043 0.19238298
0.60026282 0.38399861 0.31780619
0.35106434 0.53959105 0.43342348
0.60685701 0.54087863 0.31177516
0.35313571 0.45882069 0.06831790
0.34522306 0.22946533 0.44191082
0.60145980 0.46073678 0.19847459
0.59541255 0.22940361 0.31406363
0.34874051 0.30772517 0.56489534
0.35078762 0.38450021 0.93960105
0.59913523 0.30844431 0.69329576
0.59995170 0.38653326 0.81213067
0.35233730 0.53700201 0.95173076
0.60016107 0.54068988 0.82193157
0.35108613 0.46314052 0.56180403
0.34560222 0.22903738 0.94263543
0.60108368 0.46477134 0.69089534
0.59547388 0.22978207 0.81485156
0.60143817 0.66026319 0.74486444
0.34356266 0.59255746 0.52315794
0.11280900 0.58958402 0.20989326
0.33443569 0.17799477 0.54058806
0.08416626 0.17729964 0.21596523
0.36326642 0.58933731 0.04642798
0.11527657 0.60267669 0.77440455
0.33439028 0.17750572 0.04107107
0.08457835 0.17950065 0.71410478
0.86422831 0.59249296 0.53499003
0.61589658 0.59095309 0.21016596
0.83422066 0.17842216 0.54100922
0.58457704 0.17774837 0.21589113
0.86242505 0.58994339 0.04353784
0.59368658 0.59566047 0.74263258
0.83445649 0.17750029 0.04094018
0.58434143 0.17894450 0.71445702
0.01277035 0.59399188 0.14970865
0.93343085 0.17517128 0.60121410
0.18318520 0.17378663 0.15582988
0.26277576 0.59387399 0.10662530
0.08103213 0.62688097 0.70984100
0.93343867 0.17395527 0.10111624
0.18408480 0.17578438 0.65427240
0.95027670 0.62136916 0.53033458
0.51443688 0.59487820 0.15044675
0.43347460 0.17466848 0.60087466
0.68356425 0.17417413 0.15573778
0.76308090 0.59396641 0.10515400
0.43344421 0.17403959 0.10119805
0.68369880 0.17549377 0.65440543
0.44220712 0.74944649 0.64814757
0.45316281 0.68669126 0.64325598
0.79733055 0.67921820 0.72031382
0.29463766 0.67949019 0.38361478
0.54407054 0.68083278 0.87820843
0.13563041 0.66550219 0.57661770
0.43494103 0.78787199 0.66173600
0.57004614 0.69395363 0.48309061
position of ions in cartesian coordinates (Angst):
6.50687070 7.79287959 0.68019488
6.51151899 9.75779230 4.81681907
0.75892292 7.78672786 2.08558224
0.76010151 9.71204382 3.44183380
6.58410816 13.73402419 4.74141656
0.78764024 13.61546668 3.31545617
6.49282723 11.62519231 0.71986402
6.47891587 5.81968901 4.79086427
0.76091403 11.61326873 2.08172570
0.73002208 5.80059863 3.40172867
2.58402920 16.70947964 5.64400285
6.51102012 7.80221685 6.12297669
6.50838271 9.73570963 10.17688040
0.76111948 7.82928043 7.52432544
0.76836601 9.81616413 8.80860458
6.52300728 13.60759859 10.29098168
0.77895733 13.69172691 8.93394746
6.52150202 11.75792414 6.07854316
6.47916906 5.80036436 10.21410043
0.76997403 11.79277273 7.48328452
0.73274263 5.82873021 8.83254398
2.67553857 7.79331267 0.68164913
2.68070035 9.74337258 4.80674378
4.59170745 7.79794787 2.08490437
4.59987402 9.72522560 3.44414831
2.69024114 13.66579085 4.69712294
4.65040595 13.69840036 3.37878847
2.70611426 11.62018456 0.74037884
2.64547883 5.81148484 4.78910245
4.60904659 11.66871184 2.15092074
4.56270591 5.80992171 3.40358921
2.67243340 7.79350920 6.12191767
2.68812061 9.73792922 10.18270088
4.59123318 7.81172228 7.51342641
4.59748987 9.78941865 8.80127122
2.69999596 13.60022031 10.31415370
4.59909430 13.69362004 8.90748613
2.69040812 11.72958944 6.08841634
2.64838437 5.80064649 10.21558524
4.60616435 11.77089191 7.48741243
4.56317589 5.81950666 8.83075822
4.60888084 16.72195760 8.07228960
2.63275502 15.00722874 5.66959862
0.86446665 14.93192281 2.27466783
2.56281414 4.50793114 5.85849336
0.64497447 4.49032614 2.34047135
2.78374690 14.92567458 0.50315209
0.88337588 15.26351039 8.39242345
2.56246615 4.49554537 0.44509786
0.64813235 4.54606936 7.73893917
6.62266796 15.00559520 5.79782605
4.71967708 14.96659615 2.27762315
6.39271634 4.51875531 5.86305758
4.47967232 4.50169077 2.33966831
6.60884940 14.94102428 0.47183089
4.54947963 15.08581620 8.04810235
6.39452353 4.49540784 0.44367938
4.47786681 4.53198420 7.74275648
0.09786047 15.04355715 1.62243156
7.15297395 4.43642287 6.51551352
1.40376651 4.40135495 1.68876893
2.01367693 15.04057145 1.15552610
0.62095732 15.87651282 7.69273148
7.15303387 4.40562596 1.09582298
1.41066023 4.45195036 7.09052011
7.28206538 15.73691962 5.74737373
3.94218126 15.06600427 1.63043055
3.32175921 4.42368886 6.51183492
5.23822120 4.41116885 1.68777081
5.84756524 15.04291209 1.13958124
3.32152633 4.40776146 1.09670958
5.23925227 4.44459032 7.09196179
3.38867738 18.98063170 7.02414373
3.47263193 17.39128019 6.97113230
6.11002374 17.20201598 7.80622815
2.25783785 17.20890445 4.15733311
4.16926696 17.24290715 9.51737309
1.03934939 16.85464156 6.24895594
3.33299661 19.95380359 7.17140508
4.36832058 17.57520842 5.23537854
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2356
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099243E+04 (-0.1160011E+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 = 23597.72492163
-Hartree energ DENC = -37780.38567732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89826974
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01764090
eigenvalues EBANDS = -528.09920824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.24329961 eV
energy without entropy = 2099.22565871 energy(sigma->0) = 2099.23741931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237600E+04 (-0.2152538E+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 = 23597.72492163
-Hartree energ DENC = -37780.38567732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89826974
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00735945
eigenvalues EBANDS = -2765.67401650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.35650901 eV
energy without entropy = -138.34914956 energy(sigma->0) = -138.35405586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3256002E+03 (-0.3209179E+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 = 23597.72492163
-Hartree energ DENC = -37780.38567732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89826974
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03037390
eigenvalues EBANDS = -3091.25121360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.95672056 eV
energy without entropy = -463.92634666 energy(sigma->0) = -463.94659593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1311604E+02 (-0.1306498E+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 = 23597.72492163
-Hartree energ DENC = -37780.38567732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89826974
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03111522
eigenvalues EBANDS = -3104.36651569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.07276397 eV
energy without entropy = -477.04164875 energy(sigma->0) = -477.06239223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4754898E+00 (-0.4751999E+00)
number of electron 325.9999793 magnetization
augmentation part 12.2291938 magnetization
Broyden mixing:
rms(total) = 0.42669E+01 rms(broyden)= 0.42636E+01
rms(prec ) = 0.44612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -37780.38567732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89826974
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03114625
eigenvalues EBANDS = -3104.84197449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.54825379 eV
energy without entropy = -477.51710754 energy(sigma->0) = -477.53787171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2949713E+02 (-0.1477463E+02)
number of electron 325.9999815 magnetization
augmentation part 9.3413092 magnetization
Broyden mixing:
rms(total) = 0.27091E+01 rms(broyden)= 0.27066E+01
rms(prec ) = 0.27618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8928
0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38186.10963452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33364489
PAW double counting = 19840.45996842 -19171.56157909
entropy T*S EENTRO = 0.03834301
eigenvalues EBANDS = -2689.81866523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.05112667 eV
energy without entropy = -448.08946969 energy(sigma->0) = -448.06390768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2594064E+01 (-0.2451829E+01)
number of electron 325.9999825 magnetization
augmentation part 8.9251609 magnetization
Broyden mixing:
rms(total) = 0.12245E+01 rms(broyden)= 0.12240E+01
rms(prec ) = 0.12519E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
1.0672 1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38226.23726116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.93439896
PAW double counting = 26662.95663083 -25993.80175444
entropy T*S EENTRO = -0.05973604
eigenvalues EBANDS = -2650.85613712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45706313 eV
energy without entropy = -445.39732709 energy(sigma->0) = -445.43715111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2866153E+00 (-0.4757269E+00)
number of electron 325.9999821 magnetization
augmentation part 9.0351804 magnetization
Broyden mixing:
rms(total) = 0.68694E+00 rms(broyden)= 0.68573E+00
rms(prec ) = 0.72546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
1.5954 1.0958 0.7340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38232.33557417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.96392693
PAW double counting = 30613.20191373 -29943.57170841
entropy T*S EENTRO = -0.00489896
eigenvalues EBANDS = -2647.03090275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17044779 eV
energy without entropy = -445.16554883 energy(sigma->0) = -445.16881480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1219074E+01 (-0.1635269E+01)
number of electron 325.9999824 magnetization
augmentation part 9.5347390 magnetization
Broyden mixing:
rms(total) = 0.88164E+00 rms(broyden)= 0.87574E+00
rms(prec ) = 0.99560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
2.2674 0.9417 0.9417 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38257.92803169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.96851044
PAW double counting = 32679.42160340 -32009.66236656
entropy T*S EENTRO = -0.02510359
eigenvalues EBANDS = -2624.77092994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.38952210 eV
energy without entropy = -446.36441851 energy(sigma->0) = -446.38115424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) : 0.1471960E+01 (-0.1313435E+00)
number of electron 325.9999822 magnetization
augmentation part 9.1720965 magnetization
Broyden mixing:
rms(total) = 0.25130E+00 rms(broyden)= 0.24085E+00
rms(prec ) = 0.27011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
2.4195 1.0066 1.0066 0.9013 0.3174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38286.36923801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64662591
PAW double counting = 34461.04484406 -33791.58153263
entropy T*S EENTRO = -0.02291220
eigenvalues EBANDS = -2597.24214549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91756252 eV
energy without entropy = -444.89465032 energy(sigma->0) = -444.90992512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3316757E-01 (-0.7024139E-01)
number of electron 325.9999823 magnetization
augmentation part 9.1889395 magnetization
Broyden mixing:
rms(total) = 0.98757E-01 rms(broyden)= 0.98074E-01
rms(prec ) = 0.10970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
2.4017 1.2024 0.9465 0.9465 0.5937 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38295.81194798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35472105
PAW double counting = 34811.55751594 -34142.12854127
entropy T*S EENTRO = -0.05643322
eigenvalues EBANDS = -2588.47284046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95073009 eV
energy without entropy = -444.89429687 energy(sigma->0) = -444.93191902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2797328E-02 (-0.5903342E-02)
number of electron 325.9999823 magnetization
augmentation part 9.1582443 magnetization
Broyden mixing:
rms(total) = 0.80185E-01 rms(broyden)= 0.79814E-01
rms(prec ) = 0.85357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.2967 1.9819 0.8464 0.8464 0.8090 0.8090 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38294.62700629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35326968
PAW double counting = 34732.39601853 -34062.88651855
entropy T*S EENTRO = -0.03748124
eigenvalues EBANDS = -2589.75301074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94793276 eV
energy without entropy = -444.91045152 energy(sigma->0) = -444.93543901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8122110E-02 (-0.3724612E-02)
number of electron 325.9999823 magnetization
augmentation part 9.2074967 magnetization
Broyden mixing:
rms(total) = 0.98676E-01 rms(broyden)= 0.97982E-01
rms(prec ) = 0.11295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
2.5581 2.5581 0.9385 0.9385 0.8081 0.7194 0.7194 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38294.95384418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37105996
PAW double counting = 34582.78688931 -33913.20079817
entropy T*S EENTRO = -0.06034595
eigenvalues EBANDS = -2589.50581167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95605487 eV
energy without entropy = -444.89570892 energy(sigma->0) = -444.93593955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.3951500E-03 (-0.2681494E-02)
number of electron 325.9999823 magnetization
augmentation part 9.1550022 magnetization
Broyden mixing:
rms(total) = 0.82491E-01 rms(broyden)= 0.81173E-01
rms(prec ) = 0.92108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1298
2.5352 2.5352 0.9299 0.9299 0.8242 0.7770 0.7770 0.5531 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38294.03831866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39463966
PAW double counting = 34454.34555950 -33784.72113612
entropy T*S EENTRO = -0.02874920
eigenvalues EBANDS = -2590.51524105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95645002 eV
energy without entropy = -444.92770082 energy(sigma->0) = -444.94686696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3557288E-02 (-0.5444929E-03)
number of electron 325.9999823 magnetization
augmentation part 9.1831728 magnetization
Broyden mixing:
rms(total) = 0.10691E-01 rms(broyden)= 0.96320E-02
rms(prec ) = 0.13271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
2.7065 2.7065 0.9851 0.9851 1.0539 0.9360 0.9360 0.6468 0.6141 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38294.56824364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41957140
PAW double counting = 34463.98729213 -33794.35172542
entropy T*S EENTRO = -0.04502235
eigenvalues EBANDS = -2590.00156070
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95289273 eV
energy without entropy = -444.90787039 energy(sigma->0) = -444.93788528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3227601E-02 (-0.3197330E-03)
number of electron 325.9999823 magnetization
augmentation part 9.1828278 magnetization
Broyden mixing:
rms(total) = 0.10383E-01 rms(broyden)= 0.10379E-01
rms(prec ) = 0.12810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
2.7997 2.4687 1.4233 0.9659 0.9659 0.9370 0.9370 0.7026 0.7026 0.3064
0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38294.54121303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44686589
PAW double counting = 34430.38514022 -33760.73618094
entropy T*S EENTRO = -0.04311567
eigenvalues EBANDS = -2590.07441264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95612033 eV
energy without entropy = -444.91300466 energy(sigma->0) = -444.94174844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1022174E-02 (-0.6307919E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1834110 magnetization
Broyden mixing:
rms(total) = 0.71798E-02 rms(broyden)= 0.71756E-02
rms(prec ) = 0.92086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
2.8311 2.2074 1.9489 0.9623 0.9623 0.9641 0.9641 0.3064 0.7686 0.7686
0.6029 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38294.54903446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45975577
PAW double counting = 34442.11571324 -33772.47569402
entropy T*S EENTRO = -0.04361730
eigenvalues EBANDS = -2590.07106158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95714251 eV
energy without entropy = -444.91352521 energy(sigma->0) = -444.94260341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1795517E-02 (-0.4050508E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1816937 magnetization
Broyden mixing:
rms(total) = 0.10247E-01 rms(broyden)= 0.10236E-01
rms(prec ) = 0.12020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
3.3851 2.2743 2.2743 1.3083 0.9609 0.9609 0.9666 0.9666 0.3064 0.7125
0.7125 0.7573 0.5489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38294.45567418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47291591
PAW double counting = 34444.81196134 -33775.17900441
entropy T*S EENTRO = -0.04252738
eigenvalues EBANDS = -2590.17340514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95893803 eV
energy without entropy = -444.91641064 energy(sigma->0) = -444.94476223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2237004E-02 (-0.5627378E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1870200 magnetization
Broyden mixing:
rms(total) = 0.65265E-02 rms(broyden)= 0.63832E-02
rms(prec ) = 0.74951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
3.5075 2.3636 2.3636 1.4350 0.9174 0.9174 0.3064 0.9272 0.9272 0.7345
0.7345 0.8793 0.7942 0.5555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38294.11937706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47132173
PAW double counting = 34432.02124190 -33762.38648646
entropy T*S EENTRO = -0.04532388
eigenvalues EBANDS = -2590.50934710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96117503 eV
energy without entropy = -444.91585115 energy(sigma->0) = -444.94606707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8273167E-03 (-0.2082100E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1843917 magnetization
Broyden mixing:
rms(total) = 0.41666E-02 rms(broyden)= 0.41148E-02
rms(prec ) = 0.47389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
4.0611 2.4201 2.1993 1.9328 1.0107 1.0107 0.3064 0.9656 0.9656 0.8411
0.8411 0.6928 0.6928 0.7326 0.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38293.94652561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47128203
PAW double counting = 34435.35659025 -33765.72346162
entropy T*S EENTRO = -0.04355299
eigenvalues EBANDS = -2590.68313024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96200235 eV
energy without entropy = -444.91844936 energy(sigma->0) = -444.94748468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7576939E-03 (-0.1648249E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1865850 magnetization
Broyden mixing:
rms(total) = 0.44945E-02 rms(broyden)= 0.44563E-02
rms(prec ) = 0.51248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
5.0401 2.7195 2.5167 1.5483 1.5483 0.9196 0.9196 1.0304 0.9436 0.9436
0.3064 0.7343 0.7343 0.6905 0.6905 0.5469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38293.76016860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46955941
PAW double counting = 34439.95366184 -33770.31898591
entropy T*S EENTRO = -0.04495120
eigenvalues EBANDS = -2590.86867142
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96276004 eV
energy without entropy = -444.91780884 energy(sigma->0) = -444.94777631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4212144E-03 (-0.1015795E-04)
number of electron 325.9999823 magnetization
augmentation part 9.1860149 magnetization
Broyden mixing:
rms(total) = 0.34053E-02 rms(broyden)= 0.34044E-02
rms(prec ) = 0.37605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
5.9605 2.8747 2.4193 2.0650 1.0084 1.0084 1.2139 0.9348 0.9348 1.0115
0.3064 0.7830 0.7830 0.7043 0.7043 0.5491 0.7078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38293.61700465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46955488
PAW double counting = 34445.81260412 -33776.17840440
entropy T*S EENTRO = -0.04463267
eigenvalues EBANDS = -2591.01209438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96318125 eV
energy without entropy = -444.91854859 energy(sigma->0) = -444.94830370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1466245E-03 (-0.3174283E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1856818 magnetization
Broyden mixing:
rms(total) = 0.20380E-02 rms(broyden)= 0.20354E-02
rms(prec ) = 0.22740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
6.6711 3.0368 2.3094 2.3094 1.0622 1.0622 1.2298 0.9028 0.9028 0.9546
0.9546 0.3064 0.7431 0.7431 0.7687 0.7687 0.7216 0.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38293.50312122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46678977
PAW double counting = 34445.83993544 -33776.20618156
entropy T*S EENTRO = -0.04444670
eigenvalues EBANDS = -2591.12309944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96332788 eV
energy without entropy = -444.91888118 energy(sigma->0) = -444.94851231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.8555792E-04 (-0.3226352E-05)
number of electron 325.9999823 magnetization
augmentation part 9.1852681 magnetization
Broyden mixing:
rms(total) = 0.54869E-03 rms(broyden)= 0.51424E-03
rms(prec ) = 0.58597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
6.9507 2.9164 2.3080 2.3080 1.5681 1.0559 1.0559 0.9672 0.9672 1.0085
1.0085 0.3064 0.8146 0.8146 0.7569 0.7569 0.5473 0.7055 0.7055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38293.43965135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46613140
PAW double counting = 34445.38107000 -33775.74766017
entropy T*S EENTRO = -0.04409472
eigenvalues EBANDS = -2591.18600443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96341344 eV
energy without entropy = -444.91931872 energy(sigma->0) = -444.94871520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.5061265E-04 (-0.4962761E-06)
number of electron 325.9999823 magnetization
augmentation part 9.1850057 magnetization
Broyden mixing:
rms(total) = 0.68574E-03 rms(broyden)= 0.68155E-03
rms(prec ) = 0.78025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
7.1868 2.9987 2.4012 2.1309 2.1309 1.0668 1.0668 0.3064 0.9505 0.9505
0.8542 0.8542 0.9706 0.9706 0.7358 0.7358 0.5472 0.8053 0.8053 0.6943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38293.40861955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46682067
PAW double counting = 34444.78879345 -33775.15535408
entropy T*S EENTRO = -0.04401727
eigenvalues EBANDS = -2591.21788311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96346405 eV
energy without entropy = -444.91944678 energy(sigma->0) = -444.94879163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3797007E-04 (-0.2700755E-06)
number of electron 325.9999823 magnetization
augmentation part 9.1851633 magnetization
Broyden mixing:
rms(total) = 0.25801E-03 rms(broyden)= 0.25462E-03
rms(prec ) = 0.29034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
7.3822 3.0776 2.5320 2.2186 2.2186 1.0305 1.0305 1.2590 0.3064 1.0292
1.0292 0.9369 0.9369 0.8959 0.8447 0.8447 0.7577 0.7577 0.5474 0.7232
0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38293.36649539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46631830
PAW double counting = 34444.55364911 -33774.92000046
entropy T*S EENTRO = -0.04413212
eigenvalues EBANDS = -2591.25963730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96350202 eV
energy without entropy = -444.91936990 energy(sigma->0) = -444.94879131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2458482E-04 (-0.1102040E-06)
number of electron 325.9999823 magnetization
augmentation part 9.1852825 magnetization
Broyden mixing:
rms(total) = 0.31945E-03 rms(broyden)= 0.31727E-03
rms(prec ) = 0.36628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
7.7132 3.5133 2.6385 2.2873 2.2873 1.6264 1.0850 1.0850 0.3064 1.0408
1.0408 0.9038 0.9038 0.8971 0.8971 0.9134 0.9134 0.7520 0.7520 0.5473
0.7206 0.7206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38293.32383580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46563696
PAW double counting = 34444.20211951 -33774.56841724
entropy T*S EENTRO = -0.04419283
eigenvalues EBANDS = -2591.30163303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96352660 eV
energy without entropy = -444.91933377 energy(sigma->0) = -444.94879566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1629590E-04 (-0.1744343E-06)
number of electron 325.9999823 magnetization
augmentation part 9.1851633 magnetization
Broyden mixing:
rms(total) = 0.25112E-03 rms(broyden)= 0.24807E-03
rms(prec ) = 0.27424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
7.7359 3.7195 2.7411 2.3290 2.3290 1.4481 1.0590 1.0590 1.1344 1.1344
0.3064 0.9156 0.9156 0.9537 0.9537 0.9293 0.7588 0.7588 0.7957 0.7957
0.5473 0.7108 0.7108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38293.28401716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46519995
PAW double counting = 34443.97181017 -33774.33812783
entropy T*S EENTRO = -0.04410155
eigenvalues EBANDS = -2591.34110232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96354290 eV
energy without entropy = -444.91944135 energy(sigma->0) = -444.94884238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3314013E-05 (-0.3474307E-07)
number of electron 325.9999823 magnetization
augmentation part 9.1851633 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.72492163
-Hartree energ DENC = -38293.27626370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46534285
PAW double counting = 34444.02284935 -33774.38908767
entropy T*S EENTRO = -0.04411769
eigenvalues EBANDS = -2591.34906520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96354621 eV
energy without entropy = -444.91942852 energy(sigma->0) = -444.94884032
--------------------------------------------------------------------------------------------------------
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 -89.7408 2 -89.7655 3 -89.7390 4 -89.7454 5 -89.8898
6 -89.8577 7 -89.5994 8 -90.0899 9 -89.6121 10 -90.0819
11 -90.8243 12 -89.7145 13 -89.7528 14 -89.7352 15 -89.8245
16 -89.8879 17 -89.9555 18 -89.7307 19 -90.0743 20 -89.7656
21 -90.0874 22 -89.7411 23 -89.7782 24 -89.7440 25 -89.7341
26 -89.9288 27 -89.9071 28 -89.5978 29 -90.0911 30 -89.6199
31 -90.0865 32 -89.7161 33 -89.7615 34 -89.7223 35 -89.7973
36 -89.8814 37 -90.0709 38 -89.7556 39 -90.0750 40 -89.7810
41 -90.0857 42 -90.6758 43 -76.3588 44 -76.6848 45 -76.8675
46 -76.8695 47 -76.6104 48 -76.1069 49 -76.8712 50 -76.8737
51 -76.3855 52 -76.6840 53 -76.8639 54 -76.8709 55 -76.6506
56 -76.7383 57 -76.8719 58 -76.8639 59 -39.8554 60 -40.1771
61 -40.2059 62 -39.7441 63 -40.1488 64 -40.2035 65 -40.1786
66 -40.1631 67 -39.7831 68 -40.1845 69 -40.2040 70 -39.7663
71 -40.2059 72 -40.1718 73 -37.7818 74 -69.2096 75 -80.8503
76 -80.3914 77 -80.7032 78 -80.8349 79 -77.9379 80 -79.6553
E-fermi : -0.7715 XC(G=0): -5.5307 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1964 2.00000
2 -25.1027 2.00000
3 -24.6931 2.00000
4 -24.4350 2.00000
5 -22.9203 2.00000
6 -22.1889 2.00000
7 -21.6065 2.00000
8 -21.5634 2.00000
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10 -21.0771 2.00000
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18 -20.6300 2.00000
19 -20.5762 2.00000
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21 -20.2615 2.00000
22 -20.2182 2.00000
23 -15.7160 2.00000
24 -12.2618 2.00000
25 -11.5852 2.00000
26 -11.2675 2.00000
27 -11.1883 2.00000
28 -10.8901 2.00000
29 -10.8106 2.00000
30 -10.6350 2.00000
31 -10.5275 2.00000
32 -10.3839 2.00000
33 -10.3197 2.00000
34 -10.2335 2.00000
35 -10.1938 2.00000
36 -10.1347 2.00000
37 -10.0864 2.00000
38 -9.9864 2.00000
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40 -9.9318 2.00000
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103 -4.6535 2.00000
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111 -4.3800 2.00000
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116 -4.2270 2.00000
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120 -4.0049 2.00000
121 -3.9958 2.00000
122 -3.9259 2.00000
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124 -3.7614 2.00000
125 -3.6779 2.00000
126 -3.6300 2.00000
127 -3.6045 2.00000
128 -3.5731 2.00000
129 -3.4902 2.00000
130 -3.4383 2.00000
131 -3.4212 2.00000
132 -3.3767 2.00000
133 -3.3490 2.00000
134 -3.3000 2.00000
135 -3.2875 2.00000
136 -3.0891 2.00000
137 -3.0481 2.00000
138 -2.5382 2.00000
139 -2.5250 2.00000
140 -2.4907 2.00000
141 -2.3697 2.00000
142 -2.3145 2.00000
143 -2.2409 2.00000
144 -2.2262 2.00000
145 -2.2125 2.00000
146 -2.2000 2.00000
147 -2.1617 2.00000
148 -2.1469 2.00000
149 -2.1318 2.00000
150 -2.1159 2.00000
151 -2.0974 2.00000
152 -2.0628 2.00000
153 -1.9739 2.00000
154 -1.9261 2.00000
155 -1.8666 2.00000
156 -1.8475 2.00000
157 -1.7296 2.00000
158 -1.6609 2.00000
159 -1.5353 2.00000
160 -1.3474 2.00036
161 -1.0562 2.06177
162 -0.8618 1.68412
163 -0.7286 0.64565
164 -0.5473 -0.06713
165 0.4025 -0.00000
166 0.7327 -0.00000
167 0.7373 -0.00000
168 0.8015 -0.00000
169 0.8044 -0.00000
170 0.8056 -0.00000
171 0.9766 -0.00000
172 1.0029 -0.00000
173 1.0573 -0.00000
174 1.0855 -0.00000
175 1.1586 -0.00000
176 1.2937 -0.00000
177 1.3297 -0.00000
178 1.4685 -0.00000
179 1.6451 -0.00000
180 1.6916 -0.00000
181 1.7938 -0.00000
182 1.8115 -0.00000
183 2.1628 -0.00000
184 2.1739 -0.00000
185 2.2392 -0.00000
186 2.3255 -0.00000
187 2.3332 -0.00000
188 2.3741 -0.00000
189 2.4870 -0.00000
190 2.5224 -0.00000
191 2.5694 -0.00000
192 2.5761 -0.00000
193 2.6155 -0.00000
194 2.6429 -0.00000
195 2.6751 -0.00000
196 2.9023 -0.00000
197 2.9115 -0.00000
198 2.9747 -0.00000
199 3.0859 -0.00000
200 3.2094 -0.00000
201 3.2708 -0.00000
202 3.2891 -0.00000
203 3.2972 -0.00000
204 3.3198 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1923 2.00000
2 -25.1056 2.00000
3 -24.6929 2.00000
4 -24.4341 2.00000
5 -22.9196 2.00000
6 -22.1880 2.00000
7 -21.4501 2.00000
8 -21.4473 2.00000
9 -21.4169 2.00000
10 -21.4145 2.00000
11 -21.3018 2.00000
12 -21.2797 2.00000
13 -20.8077 2.00000
14 -20.7575 2.00000
15 -20.7554 2.00000
16 -20.7179 2.00000
17 -20.7150 2.00000
18 -20.6306 2.00000
19 -20.4747 2.00000
20 -20.4489 2.00000
21 -20.2625 2.00000
22 -20.2285 2.00000
23 -15.7149 2.00000
24 -11.7311 2.00000
25 -11.7300 2.00000
26 -11.1089 2.00000
27 -11.1029 2.00000
28 -10.8874 2.00000
29 -10.8490 2.00000
30 -10.7251 2.00000
31 -10.7232 2.00000
32 -10.6562 2.00000
33 -10.5708 2.00000
34 -10.4433 2.00000
35 -10.4282 2.00000
36 -10.2650 2.00000
37 -10.2007 2.00000
38 -10.1874 2.00000
39 -10.1731 2.00000
40 -9.7083 2.00000
41 -9.6299 2.00000
42 -9.5985 2.00000
43 -9.4852 2.00000
44 -9.4618 2.00000
45 -9.3472 2.00000
46 -9.2923 2.00000
47 -9.2856 2.00000
48 -9.2663 2.00000
49 -9.2225 2.00000
50 -8.6835 2.00000
51 -8.5837 2.00000
52 -8.5649 2.00000
53 -8.3560 2.00000
54 -8.3468 2.00000
55 -8.2778 2.00000
56 -8.1814 2.00000
57 -8.0189 2.00000
58 -7.8607 2.00000
59 -7.6973 2.00000
60 -7.4476 2.00000
61 -7.4359 2.00000
62 -7.3955 2.00000
63 -7.3450 2.00000
64 -7.2829 2.00000
65 -7.2098 2.00000
66 -7.1809 2.00000
67 -6.9691 2.00000
68 -6.9011 2.00000
69 -6.7744 2.00000
70 -6.7306 2.00000
71 -6.5701 2.00000
72 -6.5457 2.00000
73 -6.3675 2.00000
74 -6.2980 2.00000
75 -6.2620 2.00000
76 -6.0381 2.00000
77 -5.9477 2.00000
78 -5.8867 2.00000
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80 -5.8373 2.00000
81 -5.8014 2.00000
82 -5.7674 2.00000
83 -5.6974 2.00000
84 -5.6173 2.00000
85 -5.5882 2.00000
86 -5.5751 2.00000
87 -5.4362 2.00000
88 -5.3767 2.00000
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90 -5.3204 2.00000
91 -5.2813 2.00000
92 -5.2645 2.00000
93 -5.2542 2.00000
94 -5.1546 2.00000
95 -5.1299 2.00000
96 -5.0758 2.00000
97 -5.0557 2.00000
98 -4.9969 2.00000
99 -4.9093 2.00000
100 -4.9060 2.00000
101 -4.8748 2.00000
102 -4.8429 2.00000
103 -4.8170 2.00000
104 -4.8036 2.00000
105 -4.7403 2.00000
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115 -4.2969 2.00000
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120 -4.0733 2.00000
121 -4.0212 2.00000
122 -3.9221 2.00000
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124 -3.8504 2.00000
125 -3.8036 2.00000
126 -3.7740 2.00000
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128 -3.6948 2.00000
129 -3.6612 2.00000
130 -3.5611 2.00000
131 -3.5253 2.00000
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133 -3.3137 2.00000
134 -3.2548 2.00000
135 -3.2510 2.00000
136 -3.1928 2.00000
137 -3.1599 2.00000
138 -3.1288 2.00000
139 -3.0030 2.00000
140 -2.9756 2.00000
141 -2.9503 2.00000
142 -2.9037 2.00000
143 -2.8116 2.00000
144 -2.7914 2.00000
145 -2.5637 2.00000
146 -2.4855 2.00000
147 -2.3385 2.00000
148 -2.2325 2.00000
149 -2.2247 2.00000
150 -2.1603 2.00000
151 -2.1237 2.00000
152 -2.1105 2.00000
153 -2.0947 2.00000
154 -2.0640 2.00000
155 -2.0301 2.00000
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158 -1.8117 2.00000
159 -1.7760 2.00000
160 -1.7425 2.00000
161 -1.7334 2.00000
162 -1.5974 2.00000
163 -1.5861 2.00000
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166 0.4904 -0.00000
167 0.9449 -0.00000
168 0.9503 -0.00000
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170 1.6684 -0.00000
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174 1.7580 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -25.1023 2.00000
3 -24.6927 2.00000
4 -24.4346 2.00000
5 -22.9198 2.00000
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160 -1.1603 2.01908
161 -1.1481 2.02293
162 -0.9429 2.00634
163 -0.8562 1.65044
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, 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 29752.06317-35443.17509 29288.77112 140.46257 -15.03033 29.19104
Hartree 34169.73105-29088.27324 33211.77451 65.07597 1.01917 31.14214
E(xc) -1327.80287 -1329.00165 -1326.94980 0.34147 -0.12711 -0.13385
Local -68185.79981 60263.51887-66717.27218 -202.78406 7.10084 -68.94714
n-local 894.12235 904.07122 910.47231 -0.21237 -0.02161 2.31410
augment -22.60965 -20.11344 -25.04024 -0.49897 0.28570 1.44094
Kinetic 4570.53377 4544.78996 4494.55444 -4.82699 6.79505 4.63279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2053403 -23.6267230 -19.1331816 -2.4423794 0.0217004 -0.3599924
in kB -3.9652054 -17.9978262 -14.5748387 -1.8605001 0.0165305 -0.2742268
external PRESSURE = -12.1792901 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.865E+00 -.470E+01 -.717E-05 -.638E-04 0.207E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.110E+03 -.348E+02 -.528E+01 0.888E+00 0.464E+01 0.342E-04 0.534E-04 -.302E-04
-.309E+02 -.117E+03 0.236E+02 0.358E+02 0.123E+03 -.240E+02 -.514E+01 -.599E+01 0.209E+00 -.268E-06 0.202E-03 0.554E-04
0.364E+02 -.829E+02 0.292E+02 -.413E+02 0.837E+02 -.334E+02 0.502E+01 -.901E+00 0.431E+01 0.446E-04 0.108E-03 0.105E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.824E+00 -.469E+01 -.147E-04 0.510E-04 -.379E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.871E+00 0.470E+01 -.158E-05 -.704E-04 -.428E-05
0.336E+02 -.840E+02 -.327E+02 -.383E+02 0.849E+02 0.370E+02 0.485E+01 -.910E+00 -.437E+01 -.115E-03 0.985E-04 0.122E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.851E+00 -.470E+01 -.115E-04 -.676E-04 0.174E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.841E+00 0.465E+01 0.234E-04 0.547E-04 -.282E-04
0.213E+01 -.608E+02 0.385E+01 -.185E+01 0.549E+02 -.461E+01 -.372E+00 0.650E+01 0.103E+01 0.639E-04 -.489E-03 -.923E-04
0.450E+02 -.539E+03 -.866E+02 -.514E+02 0.552E+03 0.903E+02 0.616E+01 -.133E+02 -.383E+01 0.585E-03 0.297E-04 -.687E-03
-.207E+03 -.798E+03 -.754E+02 0.251E+03 0.814E+03 0.673E+02 -.443E+02 -.161E+02 0.815E+01 -.116E-02 0.526E-03 -.126E-02
0.900E+02 -.798E+03 0.354E+03 -.988E+02 0.814E+03 -.398E+03 0.848E+01 -.164E+02 0.438E+02 0.105E-02 0.272E-03 0.192E-02
0.496E+02 -.798E+03 -.329E+03 -.634E+02 0.815E+03 0.372E+03 0.140E+02 -.172E+02 -.430E+02 -.551E-03 0.302E-03 -.227E-02
0.189E+03 -.750E+03 -.113E+02 -.222E+03 0.760E+03 0.235E+02 0.324E+02 -.929E+01 -.122E+02 0.111E-02 0.966E-03 0.530E-03
0.279E+02 -.847E+03 -.493E+02 -.305E+02 0.893E+03 0.562E+02 0.257E+01 -.458E+02 -.699E+01 0.170E-03 -.242E-02 -.487E-03
-.220E+03 -.797E+03 0.260E+03 0.236E+03 0.808E+03 -.269E+03 -.167E+02 -.111E+02 0.880E+01 -.135E-02 -.263E-03 0.337E-02
-----------------------------------------------------------------------------------------------
-.986E+02 0.530E+02 0.431E+02 -.171E-12 0.375E-11 -.171E-12 0.986E+02 -.530E+02 -.430E+02 -.219E-03 0.156E-01 0.918E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50687 7.79288 0.68019 0.001923 0.000334 -0.024699
6.51152 9.75779 4.81682 0.002188 -0.009213 0.003453
0.75892 7.78673 2.08558 0.000619 -0.005437 0.026790
0.76010 9.71204 3.44183 -0.006252 0.000235 -0.006425
6.58411 13.73402 4.74142 -0.057561 -0.001170 0.096741
0.78764 13.61547 3.31546 0.031867 -0.041199 0.000595
6.49283 11.62519 0.71986 0.008067 -0.022152 -0.023486
6.47892 5.81969 4.79086 0.002794 -0.004080 0.027910
0.76091 11.61327 2.08173 -0.007731 0.020235 0.020937
0.73002 5.80060 3.40173 0.002454 -0.002101 -0.028043
2.58403 16.70948 5.64400 0.587955 -0.499252 0.141880
6.51102 7.80222 6.12298 0.000646 -0.009003 -0.022904
6.50838 9.73571 10.17688 0.006416 0.005879 0.018551
0.76112 7.82928 7.52433 0.001069 -0.010969 0.026805
0.76837 9.81616 8.80860 -0.009660 -0.024823 0.005226
6.52301 13.60760 10.29098 -0.042974 -0.024375 0.051526
0.77896 13.69173 8.93395 0.035888 1.302435 -0.542993
6.52150 11.75792 6.07854 -0.007011 0.016355 -0.039428
6.47917 5.80036 10.21410 0.000565 -0.000257 0.024569
0.76997 11.79277 7.48328 -0.005125 -0.010650 0.048122
0.73274 5.82873 8.83254 0.002058 -0.001433 -0.026662
2.67554 7.79331 0.68165 -0.000157 -0.006110 -0.026847
2.68070 9.74337 4.80674 -0.004173 0.020189 0.013215
4.59171 7.79795 2.08490 0.003275 -0.002923 0.034666
4.59987 9.72523 3.44415 0.004848 -0.027492 0.011990
2.69024 13.66579 4.69712 0.131797 0.354881 0.151785
4.65041 13.69840 3.37879 -0.026525 -0.074525 -0.065872
2.70611 11.62018 0.74038 -0.006785 0.012818 -0.030414
2.64548 5.81148 4.78910 0.002211 0.004025 0.031979
4.60905 11.66871 2.15092 0.030990 -0.052190 -0.062037
4.56271 5.80992 3.40359 0.000765 0.004202 -0.032238
2.67243 7.79351 6.12192 0.005113 -0.001468 -0.036291
2.68812 9.73793 10.18270 -0.010751 0.009001 0.025378
4.59123 7.81172 7.51343 0.001545 0.001443 0.035787
4.59749 9.78942 8.80127 0.004077 0.001066 -0.021391
2.70000 13.60022 10.31415 -0.010597 -0.006249 0.043094
4.59909 13.69362 8.90749 -0.020145 -0.330286 0.139312
2.69041 11.72959 6.08842 -0.008334 0.112123 -0.049747
2.64838 5.80065 10.21559 0.002521 -0.001327 0.024303
4.60616 11.77089 7.48741 0.011749 0.006307 0.083625
4.56318 5.81951 8.83076 0.003533 -0.005514 -0.028688
4.60888 16.72196 8.07229 -0.141439 0.121216 -0.119611
2.63276 15.00723 5.66960 0.394283 1.020376 -0.374154
0.86447 14.93192 2.27467 -0.067465 0.043225 -0.081153
2.56281 4.50793 5.85849 0.005372 0.007594 -0.005969
0.64497 4.49033 2.34047 0.002323 0.002832 0.005552
2.78375 14.92567 0.50315 -0.037060 -0.011475 0.058195
0.88338 15.26351 8.39242 0.386000 -1.316600 1.078306
2.56247 4.49555 0.44510 0.002011 0.000148 -0.005249
0.64813 4.54607 7.73894 0.001976 0.000924 0.003709
6.62267 15.00560 5.79783 0.103779 0.066642 -0.049651
4.71968 14.96660 2.27762 -0.103992 0.043322 -0.011568
6.39272 4.51876 5.86306 0.004199 0.001811 -0.007355
4.47967 4.50169 2.33967 0.003475 0.005314 0.007358
6.60885 14.94102 0.47183 -0.110851 0.010082 0.106638
4.54948 15.08582 8.04810 0.154009 0.367712 -0.007267
6.39452 4.49541 0.44368 0.002377 0.001275 -0.005695
4.47787 4.53198 7.74276 0.003965 -0.001530 0.006888
0.09786 15.04356 1.62243 0.047230 -0.023777 0.040230
7.15297 4.43642 6.51551 -0.000307 0.002747 -0.002154
1.40377 4.40135 1.68877 -0.000668 0.001806 0.002034
2.01368 15.04057 1.15553 0.075326 -0.018388 -0.077034
0.62096 15.87651 7.69273 -0.237542 -0.004106 -0.432195
7.15303 4.40563 1.09582 0.000288 -0.000510 -0.001636
1.41066 4.45195 7.09052 -0.001015 0.000936 0.001571
7.28207 15.73692 5.74737 -0.203424 -0.136625 -0.126645
3.94218 15.06600 1.63043 0.072174 -0.043339 0.109068
3.32176 4.42369 6.51183 0.001084 0.004292 -0.003949
5.23822 4.41117 1.68777 -0.000189 0.002554 0.001659
5.84757 15.04291 1.13958 0.093322 -0.001822 -0.092480
3.32153 4.40776 1.09671 -0.001611 0.001557 -0.000384
5.23925 4.44459 7.09196 -0.000834 -0.000726 0.002545
3.38868 18.98063 7.02414 -0.087798 0.544341 0.263759
3.47263 17.39128 6.97113 -0.205723 -0.167506 -0.204625
6.11002 17.20202 7.80623 -0.311577 -0.091997 0.060481
2.25784 17.20890 4.15733 -0.255793 -0.151250 0.013936
4.16927 17.24291 9.51737 0.169486 -0.140936 -0.050270
1.03935 16.85464 6.24896 -0.093558 0.230529 -0.108707
3.33300 19.95380 7.17141 0.011632 -0.167756 -0.096874
4.36832 17.57521 5.23538 -0.336617 -0.900223 0.082623
-----------------------------------------------------------------------------------
total drift: 0.047581 0.035052 0.058332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.9635462149 eV
energy without entropy= -444.9194285226 energy(sigma->0) = -444.94884032
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.922 0.165 1.791
6 0.709 0.931 0.154 1.794
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.602 0.875 0.433 1.910
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.702
16 0.713 0.923 0.152 1.788
17 0.703 0.896 0.163 1.762
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.063 1.719
26 0.705 0.915 0.164 1.785
27 0.711 0.918 0.151 1.779
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.934 0.058 1.719
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.922 0.152 1.786
37 0.705 0.916 0.171 1.792
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.697
41 0.706 0.915 0.148 1.770
42 0.625 0.947 0.481 2.053
43 1.240 2.939 0.005 4.184
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.934 0.009 4.191
48 1.232 2.963 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.244 2.941 0.009 4.194
52 1.246 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.932 0.009 4.189
56 1.238 2.972 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 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 0.135 0.006 0.000 0.141
63 0.146 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 1.024 2.031 0.007 3.062
75 1.475 3.746 0.006 5.227
76 1.475 3.748 0.006 5.229
77 1.475 3.744 0.006 5.225
78 1.471 3.756 0.004 5.231
79 1.471 3.742 0.006 5.220
80 1.493 3.624 0.003 5.120
--------------------------------------------------
tot 61.80 110.23 4.96 176.99
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 806.506
User time (sec): 804.770
System time (sec): 1.736
Elapsed time (sec): 806.615
Maximum memory used (kb): 1584148.
Average memory used (kb): N/A
Minor page faults: 177411
Major page faults: 0
Voluntary context switches: 8813