./iterations/neb0_image02_iter21_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 12:47:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.36 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.340 0.658 0.524- 76 1.59 78 1.62 43 1.62 74 1.68
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.823- 48 1.64 16 2.35 36 2.37 20 2.41
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.39
27 0.606 0.538 0.308- 52 1.68 30 2.36 5 2.36 26 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.37
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.659 0.742- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.361 0.594 0.519- 11 1.62 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.597 0.748- 63 0.99 17 1.64
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 66 0.98 5 1.65
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.742- 42 1.62 37 1.64
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 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.025 0.623 0.735- 48 0.99
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.725 0.640- 74 1.04
74 0.465 0.684 0.635- 73 1.04 11 1.68 42 1.69
75 0.805 0.673 0.721- 42 1.61
76 0.378 0.680 0.389- 11 1.59
77 0.559 0.681 0.876- 42 1.60
78 0.134 0.670 0.546- 11 1.62
79 0.430 0.793 0.662- 80 1.68
80 0.571 0.779 0.549- 79 1.68
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)
0.848071930 0.306871990 0.063180880
0.848410000 0.385072760 0.444725130
0.097944130 0.306840950 0.193109040
0.098230260 0.383031060 0.317928570
0.854875590 0.541112100 0.435599660
0.103344900 0.537203390 0.307949910
0.848782040 0.458132470 0.065318380
0.844486780 0.229060970 0.442055810
0.099169100 0.458209090 0.192945100
0.094470270 0.228378750 0.314143400
0.340208600 0.657630700 0.523768470
0.848216520 0.307489520 0.564346460
0.849141260 0.383336580 0.939047520
0.098192500 0.307754760 0.693536100
0.099204190 0.385739270 0.812060640
0.848566340 0.536812560 0.949329570
0.098159400 0.541336360 0.822994680
0.849920160 0.463933680 0.562354910
0.844537680 0.228303120 0.942720930
0.098918340 0.464229340 0.692675330
0.094546490 0.229148470 0.814948900
0.347931980 0.306845230 0.063236430
0.348688590 0.384758910 0.444281780
0.598001590 0.306832810 0.192936170
0.598827880 0.383011350 0.317698280
0.354722740 0.539819960 0.434069920
0.605675420 0.537618610 0.307949460
0.349783900 0.458062150 0.066089410
0.344565890 0.228904070 0.441972000
0.599985330 0.458453750 0.193763150
0.594530280 0.228368670 0.313980760
0.348051530 0.307283570 0.564351190
0.348964100 0.383350030 0.939361830
0.598156240 0.307623240 0.693373700
0.599049850 0.385487360 0.812354600
0.348627930 0.536581500 0.950353960
0.597208420 0.539957740 0.823328570
0.349560290 0.463288800 0.563229760
0.344409100 0.228281530 0.942809280
0.599920070 0.463929580 0.692503760
0.594470790 0.229073570 0.815011760
0.602959420 0.658838660 0.741835890
0.361300680 0.593821520 0.519080840
0.111638230 0.589529770 0.212196580
0.333595360 0.177705430 0.541396510
0.083376690 0.176715550 0.215997920
0.361292760 0.588668180 0.046241790
0.119239510 0.596895600 0.747571710
0.333427590 0.176678170 0.041112840
0.083629890 0.178210280 0.714786620
0.847293740 0.595187350 0.521056370
0.613917310 0.589240510 0.210423670
0.833521970 0.177932590 0.541668080
0.583619960 0.176692900 0.215878010
0.862190380 0.589237460 0.044392800
0.591773380 0.594772890 0.742401760
0.833628590 0.176724570 0.041085490
0.583512670 0.178122900 0.714896370
0.011996360 0.593290120 0.151936410
0.932793550 0.174649130 0.601840250
0.182411020 0.173223860 0.155870270
0.261661590 0.593322370 0.106107710
0.025120170 0.623252670 0.735064060
0.932539850 0.173307840 0.101367910
0.182995900 0.174787260 0.654758980
0.942379330 0.620992340 0.520908280
0.513002290 0.593301250 0.151141000
0.432742880 0.174406590 0.601634370
0.682553840 0.173226620 0.155644360
0.762416950 0.593350910 0.104589910
0.432459330 0.173213030 0.101261080
0.682862120 0.174787810 0.654808830
0.456437130 0.724709320 0.639739010
0.465360050 0.683699410 0.635282830
0.805253130 0.673428350 0.721332920
0.378088850 0.679670190 0.388524970
0.558703430 0.680943280 0.876183730
0.134474530 0.669536700 0.545903450
0.430348460 0.792622600 0.662340290
0.570995380 0.778577990 0.548592210
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)
0.84807193 0.30687199 0.06318088
0.84841000 0.38507276 0.44472513
0.09794413 0.30684095 0.19310904
0.09823026 0.38303106 0.31792857
0.85487559 0.54111210 0.43559966
0.10334490 0.53720339 0.30794991
0.84878204 0.45813247 0.06531838
0.84448678 0.22906097 0.44205581
0.09916910 0.45820909 0.19294510
0.09447027 0.22837875 0.31414340
0.34020860 0.65763070 0.52376847
0.84821652 0.30748952 0.56434646
0.84914126 0.38333658 0.93904752
0.09819250 0.30775476 0.69353610
0.09920419 0.38573927 0.81206064
0.84856634 0.53681256 0.94932957
0.09815940 0.54133636 0.82299468
0.84992016 0.46393368 0.56235491
0.84453768 0.22830312 0.94272093
0.09891834 0.46422934 0.69267533
0.09454649 0.22914847 0.81494890
0.34793198 0.30684523 0.06323643
0.34868859 0.38475891 0.44428178
0.59800159 0.30683281 0.19293617
0.59882788 0.38301135 0.31769828
0.35472274 0.53981996 0.43406992
0.60567542 0.53761861 0.30794946
0.34978390 0.45806215 0.06608941
0.34456589 0.22890407 0.44197200
0.59998533 0.45845375 0.19376315
0.59453028 0.22836867 0.31398076
0.34805153 0.30728357 0.56435119
0.34896410 0.38335003 0.93936183
0.59815624 0.30762324 0.69337370
0.59904985 0.38548736 0.81235460
0.34862793 0.53658150 0.95035396
0.59720842 0.53995774 0.82332857
0.34956029 0.46328880 0.56322976
0.34440910 0.22828153 0.94280928
0.59992007 0.46392958 0.69250376
0.59447079 0.22907357 0.81501176
0.60295942 0.65883866 0.74183589
0.36130068 0.59382152 0.51908084
0.11163823 0.58952977 0.21219658
0.33359536 0.17770543 0.54139651
0.08337669 0.17671555 0.21599792
0.36129276 0.58866818 0.04624179
0.11923951 0.59689560 0.74757171
0.33342759 0.17667817 0.04111284
0.08362989 0.17821028 0.71478662
0.84729374 0.59518735 0.52105637
0.61391731 0.58924051 0.21042367
0.83352197 0.17793259 0.54166808
0.58361996 0.17669290 0.21587801
0.86219038 0.58923746 0.04439280
0.59177338 0.59477289 0.74240176
0.83362859 0.17672457 0.04108549
0.58351267 0.17812290 0.71489637
0.01199636 0.59329012 0.15193641
0.93279355 0.17464913 0.60184025
0.18241102 0.17322386 0.15587027
0.26166159 0.59332237 0.10610771
0.02512017 0.62325267 0.73506406
0.93253985 0.17330784 0.10136791
0.18299590 0.17478726 0.65475898
0.94237933 0.62099234 0.52090828
0.51300229 0.59330125 0.15114100
0.43274288 0.17440659 0.60163437
0.68255384 0.17322662 0.15564436
0.76241695 0.59335091 0.10458991
0.43245933 0.17321303 0.10126108
0.68286212 0.17478781 0.65480883
0.45643713 0.72470932 0.63973901
0.46536005 0.68369941 0.63528283
0.80525313 0.67342835 0.72133292
0.37808885 0.67967019 0.38852497
0.55870343 0.68094328 0.87618373
0.13447453 0.66953670 0.54590345
0.43034846 0.79262260 0.66234029
0.57099538 0.77857799 0.54859221
position of ions in cartesian coordinates (Angst):
6.49886001 7.77190139 0.68470762
6.50145067 9.75242973 4.81960186
0.75055566 7.77111527 2.09277287
0.75274831 9.70072123 3.44547457
6.55099713 13.70431327 4.72070677
0.79194230 13.60532050 3.33733324
6.50430165 11.60275456 0.70787227
6.47138664 5.80124394 4.79067375
0.75994273 11.60469506 2.09099621
0.72393513 5.78396590 3.40445370
2.60705252 16.65528663 5.67621509
6.49996801 7.78754108 6.11596932
6.50705439 9.70845889 10.17670213
0.75245895 7.79425860 7.51603104
0.76021163 9.76930990 8.80051229
6.50264872 13.59542226 10.28813138
0.75220530 13.70999292 8.91900733
6.51302318 11.74967717 6.09438637
6.47177670 5.78205048 10.21651183
0.75802113 11.75716511 7.50670265
0.72451921 5.80345998 8.83181312
2.66623756 7.77122366 0.68530963
2.67203553 9.74448111 4.81479716
4.58254598 7.77090911 2.09089944
4.58887793 9.70022205 3.44297886
2.71827583 13.67158827 4.70412858
4.64135131 13.61583644 3.33732836
2.68042900 11.60097362 0.71622812
2.64044287 5.79727026 4.78976548
4.59774758 11.61089136 2.09986163
4.55594499 5.78371061 3.40269113
2.66715368 7.78232515 6.11602058
2.67414679 9.70879953 10.18010839
4.58373108 7.79092770 7.51427106
4.59057891 9.76292998 8.80369801
2.67157069 13.58957039 10.29923296
4.57646784 13.67507771 8.92262578
2.67871546 11.73334481 6.10386735
2.63924137 5.78150369 10.21746930
4.59724749 11.74957333 7.50484330
4.55548911 5.80156305 8.83249435
4.62053833 16.68587967 8.03946842
2.76868324 15.03924258 5.62541402
0.85549492 14.93054886 2.29962951
2.55637460 4.50060326 5.86725474
0.63892391 4.47553336 2.34082562
2.76862255 14.90872806 0.50113430
0.91374429 15.11709734 8.10162899
2.55508896 4.47458667 0.44555054
0.64086421 4.51338919 7.74632845
6.49289666 15.07383386 5.64682336
4.70450974 14.92322300 2.28041602
6.38736221 4.50635636 5.87019782
4.47233812 4.47495972 2.33952612
6.60705110 14.92314576 0.48109632
4.53481859 15.06333717 8.04560090
6.38817925 4.47576180 0.44525414
4.47151594 4.51117619 7.74751783
0.09192931 15.02578424 1.64657438
7.14809025 4.42319880 6.52229927
1.39783389 4.38710212 1.68920664
2.00513893 15.02660101 1.14991684
0.19249837 15.78462177 7.96608033
7.14614612 4.38922902 1.09855040
1.40231588 4.42669710 7.09579330
7.22154704 15.72737620 5.64521847
3.93118785 15.02606612 1.63795431
3.31615196 4.41705618 6.52006809
5.23047833 4.38717202 1.68675840
5.84247733 15.02732382 1.13346805
3.31397909 4.38682784 1.09739265
5.23284071 4.42671103 7.09633354
3.49772337 18.35413318 6.93301798
3.56610060 17.31550800 6.88472520
6.17073526 17.05538108 7.81727240
2.89733267 17.21346317 4.21054612
4.28140025 17.24570570 9.49543089
1.03049177 16.95682037 5.91609762
3.29780328 20.07411849 7.17795393
4.37559470 19.71842189 5.94523641
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2350
Maximum index for augmentation-charges 4216 (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) : 0.2089999E+04 (-0.1160821E+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 = 22060.12888864
-Hartree energ DENC = -36241.99746121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78450810
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01661237
eigenvalues EBANDS = -538.02128841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.99861236 eV
energy without entropy = 2089.98199999 energy(sigma->0) = 2089.99307490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2232168E+04 (-0.2145006E+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 = 22060.12888864
-Hartree energ DENC = -36241.99746121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78450810
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00633259
eigenvalues EBANDS = -2770.17868320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.16906220 eV
energy without entropy = -142.17539479 energy(sigma->0) = -142.17117306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3202539E+03 (-0.3158431E+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 = 22060.12888864
-Hartree energ DENC = -36241.99746121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78450810
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02723204
eigenvalues EBANDS = -3090.39900531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.42294894 eV
energy without entropy = -462.39571690 energy(sigma->0) = -462.41387159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1360455E+02 (-0.1348394E+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 = 22060.12888864
-Hartree energ DENC = -36241.99746121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78450810
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03168441
eigenvalues EBANDS = -3103.99910239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.02749840 eV
energy without entropy = -475.99581399 energy(sigma->0) = -476.01693693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4939194E+00 (-0.4935732E+00)
number of electron 325.9999811 magnetization
augmentation part 12.3506931 magnetization
Broyden mixing:
rms(total) = 0.43438E+01 rms(broyden)= 0.43408E+01
rms(prec ) = 0.45475E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36241.99746121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78450810
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03133498
eigenvalues EBANDS = -3104.49337121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.52141778 eV
energy without entropy = -476.49008280 energy(sigma->0) = -476.51097279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2084481E+02 (-0.1719948E+02)
number of electron 325.9999853 magnetization
augmentation part 7.8868668 magnetization
Broyden mixing:
rms(total) = 0.40752E+01 rms(broyden)= 0.40734E+01
rms(prec ) = 0.44728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
0.5461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36629.24270187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.05752603
PAW double counting = 19977.21298624 -19308.81553385
entropy T*S EENTRO = 0.01828636
eigenvalues EBANDS = -2716.91793063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.67660488 eV
energy without entropy = -455.69489124 energy(sigma->0) = -455.68270033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2872796E+01 (-0.4230454E+01)
number of electron 325.9999835 magnetization
augmentation part 9.6220178 magnetization
Broyden mixing:
rms(total) = 0.21980E+01 rms(broyden)= 0.21956E+01
rms(prec ) = 0.23395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7646
1.1641 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36668.95275707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47394386
PAW double counting = 23644.47129637 -22974.03180961
entropy T*S EENTRO = -0.02182342
eigenvalues EBANDS = -2674.75342140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.80380843 eV
energy without entropy = -452.78198501 energy(sigma->0) = -452.79653395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6981277E+01 (-0.9789987E+00)
number of electron 325.9999838 magnetization
augmentation part 9.6736378 magnetization
Broyden mixing:
rms(total) = 0.13212E+01 rms(broyden)= 0.13210E+01
rms(prec ) = 0.14661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
0.4079 0.9427 2.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36715.79981738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.34841298
PAW double counting = 29153.16180401 -28483.69267353
entropy T*S EENTRO = -0.00726190
eigenvalues EBANDS = -2624.84375796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82253094 eV
energy without entropy = -445.81526903 energy(sigma->0) = -445.82011030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2501094E+01 (-0.4043660E+01)
number of electron 325.9999869 magnetization
augmentation part 8.1525116 magnetization
Broyden mixing:
rms(total) = 0.20659E+01 rms(broyden)= 0.20609E+01
rms(prec ) = 0.23153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
1.9148 0.9991 0.3632 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36739.63060655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92644021
PAW double counting = 34935.97380318 -34267.73705386
entropy T*S EENTRO = -0.06480658
eigenvalues EBANDS = -2608.80216419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.32362496 eV
energy without entropy = -448.25881838 energy(sigma->0) = -448.30202277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2428149E+01 (-0.2312543E+01)
number of electron 325.9999868 magnetization
augmentation part 8.8624527 magnetization
Broyden mixing:
rms(total) = 0.10193E+01 rms(broyden)= 0.10152E+01
rms(prec ) = 0.10595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
1.9335 0.9879 0.3742 0.2667 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36746.78850691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.09252273
PAW double counting = 34694.96116856 -34026.15875270
entropy T*S EENTRO = 0.00319126
eigenvalues EBANDS = -2599.01586201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89547622 eV
energy without entropy = -445.89866748 energy(sigma->0) = -445.89653998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1430318E+00 (-0.2706460E-01)
number of electron 325.9999868 magnetization
augmentation part 8.9045551 magnetization
Broyden mixing:
rms(total) = 0.97343E+00 rms(broyden)= 0.97327E+00
rms(prec ) = 0.10173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
1.9198 0.6955 0.6955 0.9158 0.4031 0.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36746.36328486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.25919407
PAW double counting = 34734.10149896 -34065.26877457
entropy T*S EENTRO = 0.00339154
eigenvalues EBANDS = -2599.49523237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75244439 eV
energy without entropy = -445.75583593 energy(sigma->0) = -445.75357491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2271704E+00 (-0.1560523E-01)
number of electron 325.9999869 magnetization
augmentation part 8.8523733 magnetization
Broyden mixing:
rms(total) = 0.85191E+00 rms(broyden)= 0.85189E+00
rms(prec ) = 0.89776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
2.3918 2.3918 1.0701 1.0701 0.4737 0.4737 0.4908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36750.20574230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77211951
PAW double counting = 34508.96145884 -33840.16719959
entropy T*S EENTRO = 0.00601365
eigenvalues EBANDS = -2595.90268697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52527402 eV
energy without entropy = -445.53128767 energy(sigma->0) = -445.52727857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7457211E-01 (-0.1338913E+00)
number of electron 325.9999870 magnetization
augmentation part 8.7068928 magnetization
Broyden mixing:
rms(total) = 0.86690E+00 rms(broyden)= 0.86622E+00
rms(prec ) = 0.96387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
2.4072 2.4072 0.9070 0.9070 0.5829 0.5829 0.4583 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36744.58032461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45917718
PAW double counting = 33929.79921227 -33260.74261761
entropy T*S EENTRO = -0.05462007
eigenvalues EBANDS = -2603.49143613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59984613 eV
energy without entropy = -445.54522606 energy(sigma->0) = -445.58163944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5243508E+00 (-0.4554680E-01)
number of electron 325.9999870 magnetization
augmentation part 8.8221611 magnetization
Broyden mixing:
rms(total) = 0.53098E+00 rms(broyden)= 0.53010E+00
rms(prec ) = 0.58677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
2.2378 2.2378 1.0124 0.8514 0.8514 0.6242 0.4596 0.4596 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36747.59680585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.27868618
PAW double counting = 34089.38085290 -33420.17281073
entropy T*S EENTRO = 0.01570282
eigenvalues EBANDS = -2599.99188349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07549532 eV
energy without entropy = -445.09119815 energy(sigma->0) = -445.08072960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2778854E+00 (-0.1888823E-01)
number of electron 325.9999869 magnetization
augmentation part 8.8749944 magnetization
Broyden mixing:
rms(total) = 0.41373E+00 rms(broyden)= 0.41366E+00
rms(prec ) = 0.46981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9623
2.1657 2.1657 1.0897 0.8590 0.8590 0.7085 0.4502 0.4502 0.4376 0.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36747.79099160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83325743
PAW double counting = 34242.99613204 -33573.65818885
entropy T*S EENTRO = 0.00531830
eigenvalues EBANDS = -2599.19390008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79760992 eV
energy without entropy = -444.80292822 energy(sigma->0) = -444.79938269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1376273E+00 (-0.5773525E-02)
number of electron 325.9999869 magnetization
augmentation part 8.9101897 magnetization
Broyden mixing:
rms(total) = 0.37804E+00 rms(broyden)= 0.37803E+00
rms(prec ) = 0.43520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
2.5124 1.4359 1.4359 0.8901 0.8901 0.6896 0.6896 0.6383 0.4637 0.4637
0.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36749.11337573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71011996
PAW double counting = 34285.93472559 -33616.55976641
entropy T*S EENTRO = 0.01827611
eigenvalues EBANDS = -2597.66072494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65998257 eV
energy without entropy = -444.67825868 energy(sigma->0) = -444.66607461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.1867384E+00 (-0.2232350E-02)
number of electron 325.9999868 magnetization
augmentation part 8.9609619 magnetization
Broyden mixing:
rms(total) = 0.29632E+00 rms(broyden)= 0.29621E+00
rms(prec ) = 0.33990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
2.4491 1.7937 1.7937 1.0206 1.0206 1.1770 0.7269 0.7269 0.4782 0.4782
0.5466 0.4325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36754.15172865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67188124
PAW double counting = 34532.30529955 -33862.91364454
entropy T*S EENTRO = -0.00734091
eigenvalues EBANDS = -2592.38847371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47324417 eV
energy without entropy = -444.46590327 energy(sigma->0) = -444.47079721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1048305E+00 (-0.1380599E+00)
number of electron 325.9999852 magnetization
augmentation part 9.3006107 magnetization
Broyden mixing:
rms(total) = 0.52387E+00 rms(broyden)= 0.51824E+00
rms(prec ) = 0.55608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
2.4526 1.5855 1.5855 1.2385 0.9238 0.9238 0.7962 0.5685 0.5685 0.4593
0.4593 0.4352 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36765.50891894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48303563
PAW double counting = 34898.02153460 -34228.56851753
entropy T*S EENTRO = -0.06767461
eigenvalues EBANDS = -2580.73863570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36841370 eV
energy without entropy = -444.30073910 energy(sigma->0) = -444.34585550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1210282E+00 (-0.1313999E-01)
number of electron 325.9999862 magnetization
augmentation part 9.1164102 magnetization
Broyden mixing:
rms(total) = 0.12609E+00 rms(broyden)= 0.12123E+00
rms(prec ) = 0.12728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
2.4536 1.7354 1.7354 1.3606 0.8618 0.8618 0.9195 0.7665 0.7665 0.4742
0.4742 0.5271 0.4310 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36762.01650418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51133167
PAW double counting = 34880.31771922 -34210.86127652
entropy T*S EENTRO = -0.01952905
eigenvalues EBANDS = -2584.18988943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24738546 eV
energy without entropy = -444.22785641 energy(sigma->0) = -444.24087578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6475819E-01 (-0.6886292E-02)
number of electron 325.9999864 magnetization
augmentation part 9.0638805 magnetization
Broyden mixing:
rms(total) = 0.14923E+00 rms(broyden)= 0.14800E+00
rms(prec ) = 0.17349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
2.0797 2.0797 2.3675 1.8290 0.9069 0.9069 0.8562 0.8562 0.6616 0.6616
0.4666 0.4666 0.4997 0.3950 0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36761.38183564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46238450
PAW double counting = 34895.85333567 -34226.38513453
entropy T*S EENTRO = -0.02496912
eigenvalues EBANDS = -2584.84668737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31214365 eV
energy without entropy = -444.28717452 energy(sigma->0) = -444.30382060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2535722E-01 (-0.1920594E-01)
number of electron 325.9999861 magnetization
augmentation part 9.1523574 magnetization
Broyden mixing:
rms(total) = 0.39805E-01 rms(broyden)= 0.37016E-01
rms(prec ) = 0.38232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
2.1263 2.1263 2.2482 2.2482 0.9420 0.9420 1.0294 0.9496 0.6074 0.6074
0.7071 0.4716 0.4716 0.4560 0.4560 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36765.60590769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33675060
PAW double counting = 34976.32114544 -34306.78798922
entropy T*S EENTRO = -0.02071184
eigenvalues EBANDS = -2580.54083656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28678643 eV
energy without entropy = -444.26607458 energy(sigma->0) = -444.27988248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6347021E-02 (-0.1423822E-02)
number of electron 325.9999861 magnetization
augmentation part 9.1566664 magnetization
Broyden mixing:
rms(total) = 0.31923E-01 rms(broyden)= 0.31908E-01
rms(prec ) = 0.35011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
2.1798 2.1798 2.2524 2.2524 1.1845 1.1845 0.9077 0.9077 0.6691 0.6691
0.7104 0.7104 0.4707 0.4707 0.4949 0.4268 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36765.95144681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28211947
PAW double counting = 34934.44022213 -34264.86115565
entropy T*S EENTRO = -0.01867931
eigenvalues EBANDS = -2580.19495613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29313345 eV
energy without entropy = -444.27445414 energy(sigma->0) = -444.28690701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1746705E-02 (-0.2120435E-03)
number of electron 325.9999862 magnetization
augmentation part 9.1386003 magnetization
Broyden mixing:
rms(total) = 0.73420E-01 rms(broyden)= 0.73324E-01
rms(prec ) = 0.79382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
2.5519 2.1342 2.1342 1.8543 1.3069 1.3069 0.9282 0.9282 0.9412 0.9412
0.6103 0.6103 0.6208 0.4727 0.4727 0.4938 0.4338 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36767.27565547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32368493
PAW double counting = 34950.91235745 -34281.34820626
entropy T*S EENTRO = -0.01982536
eigenvalues EBANDS = -2578.89799828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29488015 eV
energy without entropy = -444.27505480 energy(sigma->0) = -444.28827170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3204563E-02 (-0.8089001E-04)
number of electron 325.9999861 magnetization
augmentation part 9.1501557 magnetization
Broyden mixing:
rms(total) = 0.36977E-01 rms(broyden)= 0.36883E-01
rms(prec ) = 0.39591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
2.1296 2.1296 2.5352 1.4800 1.4487 1.4487 0.9359 0.9359 1.0381 1.0381
0.6024 0.6024 0.4736 0.4736 0.5470 0.5470 0.5307 0.4252 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36768.56820051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36203097
PAW double counting = 34969.56181754 -34300.00696249
entropy T*S EENTRO = -0.01885781
eigenvalues EBANDS = -2577.63226613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29167559 eV
energy without entropy = -444.27281777 energy(sigma->0) = -444.28538965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2031053E-02 (-0.6966247E-04)
number of electron 325.9999861 magnetization
augmentation part 9.1556344 magnetization
Broyden mixing:
rms(total) = 0.16967E-01 rms(broyden)= 0.16834E-01
rms(prec ) = 0.18137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
2.6561 2.0798 2.0798 2.1405 1.3626 1.3626 1.1465 1.1465 0.9631 0.9631
0.8694 0.7784 0.7784 0.6311 0.6311 0.4722 0.4722 0.4930 0.4315 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36769.29736516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38127317
PAW double counting = 34965.17831815 -34295.62827243
entropy T*S EENTRO = -0.01947778
eigenvalues EBANDS = -2576.91894544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29370664 eV
energy without entropy = -444.27422886 energy(sigma->0) = -444.28721405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1415274E-02 (-0.2461466E-04)
number of electron 325.9999861 magnetization
augmentation part 9.1562663 magnetization
Broyden mixing:
rms(total) = 0.18126E-01 rms(broyden)= 0.18111E-01
rms(prec ) = 0.18873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
2.9106 2.1144 2.1144 2.5083 1.7679 1.7679 0.9447 0.9447 1.0325 1.0325
0.9231 0.9231 0.6305 0.6305 0.6964 0.6964 0.4722 0.4722 0.4947 0.4311
0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36770.19512907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38504100
PAW double counting = 34965.44609933 -34295.89285437
entropy T*S EENTRO = -0.01974830
eigenvalues EBANDS = -2576.02929334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29512192 eV
energy without entropy = -444.27537362 energy(sigma->0) = -444.28853915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1236160E-02 (-0.4376728E-04)
number of electron 325.9999861 magnetization
augmentation part 9.1575828 magnetization
Broyden mixing:
rms(total) = 0.35459E-02 rms(broyden)= 0.34081E-02
rms(prec ) = 0.36425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
3.3625 2.1224 2.1224 2.4769 1.8574 1.8574 0.9470 0.9470 0.9837 0.9837
0.9362 0.9362 0.6310 0.6310 0.7342 0.7342 0.7174 0.4722 0.4722 0.4934
0.4313 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36771.19354093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41342436
PAW double counting = 34958.54788349 -34289.00194847
entropy T*S EENTRO = -0.02053841
eigenvalues EBANDS = -2575.05240094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29635807 eV
energy without entropy = -444.27581966 energy(sigma->0) = -444.28951194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4702161E-03 (-0.2987317E-04)
number of electron 325.9999861 magnetization
augmentation part 9.1586014 magnetization
Broyden mixing:
rms(total) = 0.10219E-01 rms(broyden)= 0.10154E-01
rms(prec ) = 0.10918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
3.4626 2.1228 2.1228 2.4873 1.9792 1.9792 0.9553 0.9553 1.0456 1.0456
1.0649 1.0649 0.6281 0.6281 0.7049 0.7049 0.6974 0.6974 0.4722 0.4722
0.4942 0.4312 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36771.80025626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43188538
PAW double counting = 34963.16892681 -34293.62950540
entropy T*S EENTRO = -0.02151922
eigenvalues EBANDS = -2574.45712245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29682829 eV
energy without entropy = -444.27530907 energy(sigma->0) = -444.28965522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9672961E-04 (-0.8190651E-05)
number of electron 325.9999861 magnetization
augmentation part 9.1606670 magnetization
Broyden mixing:
rms(total) = 0.18515E-01 rms(broyden)= 0.18489E-01
rms(prec ) = 0.19940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
4.1249 2.5789 2.1275 2.1275 1.9383 1.9383 1.3131 1.3131 0.9517 0.9517
0.9439 0.9439 0.8529 0.7586 0.7586 0.6332 0.6332 0.6925 0.6925 0.4722
0.4722 0.4937 0.4312 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36772.14537145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43924917
PAW double counting = 34965.54084299 -34296.00438969
entropy T*S EENTRO = -0.02241457
eigenvalues EBANDS = -2574.11560431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29692502 eV
energy without entropy = -444.27451045 energy(sigma->0) = -444.28945350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3461698E-04 (-0.5215300E-05)
number of electron 325.9999861 magnetization
augmentation part 9.1597534 magnetization
Broyden mixing:
rms(total) = 0.12344E-01 rms(broyden)= 0.12343E-01
rms(prec ) = 0.13506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
4.2227 2.1280 2.1280 2.6195 1.9914 1.8718 1.8718 0.9533 0.9533 0.9448
0.9448 0.9644 0.9644 0.9687 0.9687 0.6305 0.6305 0.6907 0.6907 0.6640
0.4722 0.4722 0.4939 0.4312 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36772.28176636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43174373
PAW double counting = 34966.10371979 -34296.56531696
entropy T*S EENTRO = -0.02195022
eigenvalues EBANDS = -2573.97408322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29689040 eV
energy without entropy = -444.27494018 energy(sigma->0) = -444.28957366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1260368E-03 (-0.4169723E-05)
number of electron 325.9999861 magnetization
augmentation part 9.1582521 magnetization
Broyden mixing:
rms(total) = 0.62620E-02 rms(broyden)= 0.62352E-02
rms(prec ) = 0.68985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
4.5738 2.1266 2.1266 2.6326 2.2205 1.9028 1.9028 0.9553 0.9553 0.9534
0.9534 1.0901 1.0901 1.1232 0.8251 0.8251 0.6314 0.6314 0.7252 0.7252
0.7100 0.4722 0.4722 0.4939 0.4312 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36772.35498472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42856156
PAW double counting = 34964.11416676 -34294.57545036
entropy T*S EENTRO = -0.02134675
eigenvalues EBANDS = -2573.89872578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29701644 eV
energy without entropy = -444.27566969 energy(sigma->0) = -444.28990086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1074408E-03 (-0.6590705E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1569127 magnetization
Broyden mixing:
rms(total) = 0.32648E-02 rms(broyden)= 0.32342E-02
rms(prec ) = 0.35247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
5.4225 2.1301 2.1301 2.6171 2.4063 2.4063 2.0259 0.9551 0.9551 1.2089
1.2089 0.9476 0.9476 1.0440 1.0440 0.8417 0.8417 0.6310 0.6310 0.6995
0.6995 0.6894 0.4722 0.4722 0.4939 0.4312 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36772.38208987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42786542
PAW double counting = 34961.31378061 -34291.77512962
entropy T*S EENTRO = -0.02099841
eigenvalues EBANDS = -2573.87131486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29712388 eV
energy without entropy = -444.27612547 energy(sigma->0) = -444.29012441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.7852681E-04 (-0.8395625E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1561716 magnetization
Broyden mixing:
rms(total) = 0.77409E-03 rms(broyden)= 0.70538E-03
rms(prec ) = 0.76799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
5.5313 2.1293 2.1293 2.4351 2.4351 2.5805 2.4101 0.9558 0.9558 0.9619
0.9619 1.1613 1.1613 1.0631 1.0631 0.8905 0.8905 0.6311 0.6311 0.7817
0.7120 0.7120 0.7100 0.4722 0.4722 0.4939 0.4312 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36772.41433200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42490269
PAW double counting = 34958.60891361 -34289.06935811
entropy T*S EENTRO = -0.02076461
eigenvalues EBANDS = -2573.83732684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29720241 eV
energy without entropy = -444.27643780 energy(sigma->0) = -444.29028087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2548687E-04 (-0.2254026E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1565171 magnetization
Broyden mixing:
rms(total) = 0.11733E-02 rms(broyden)= 0.11733E-02
rms(prec ) = 0.12888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
5.8245 2.1289 2.1289 2.5503 2.5503 2.4257 2.4257 1.3660 1.3660 0.9554
0.9554 0.9556 0.9556 1.0943 1.0943 0.9487 0.9487 0.6311 0.6311 0.7995
0.7995 0.7125 0.7125 0.7081 0.4722 0.4722 0.4939 0.4312 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36772.44303330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42434447
PAW double counting = 34958.18618826 -34288.64656134
entropy T*S EENTRO = -0.02082109
eigenvalues EBANDS = -2573.80810774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29722789 eV
energy without entropy = -444.27640681 energy(sigma->0) = -444.29028753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1035407E-04 (-0.1313687E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1565170 magnetization
Broyden mixing:
rms(total) = 0.75749E-03 rms(broyden)= 0.75681E-03
rms(prec ) = 0.85283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
6.0667 2.8573 2.8573 2.1284 2.1284 2.2964 2.2964 1.6037 1.6037 0.9557
0.9557 0.9597 0.9597 1.1211 1.1211 0.9918 0.9918 0.8794 0.8794 0.6311
0.6311 0.7972 0.7089 0.7089 0.7106 0.4722 0.4722 0.4939 0.4312 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36772.46529071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42370389
PAW double counting = 34958.27248935 -34288.73239007
entropy T*S EENTRO = -0.02079156
eigenvalues EBANDS = -2573.78572199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29723825 eV
energy without entropy = -444.27644669 energy(sigma->0) = -444.29030773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1201348E-04 (-0.1302410E-06)
number of electron 325.9999861 magnetization
augmentation part 9.1558715 magnetization
Broyden mixing:
rms(total) = 0.11538E-02 rms(broyden)= 0.11392E-02
rms(prec ) = 0.12269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
6.7542 2.1291 2.1291 2.7449 2.5987 2.5987 2.2596 2.2596 1.3537 1.2192
1.2192 0.9557 0.9557 0.9622 0.9622 0.9875 0.9875 0.8980 0.8980 0.8845
0.8845 0.6311 0.6311 0.7105 0.7105 0.7073 0.4722 0.4722 0.4939 0.4312
0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36772.47177879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42277312
PAW double counting = 34958.00840087 -34288.46781129
entropy T*S EENTRO = -0.02061951
eigenvalues EBANDS = -2573.77897751
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29725026 eV
energy without entropy = -444.27663075 energy(sigma->0) = -444.29037709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1470740E-05 (-0.5631927E-07)
number of electron 325.9999861 magnetization
augmentation part 9.1558715 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22060.12888864
-Hartree energ DENC = -36772.49494344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42280906
PAW double counting = 34958.23851787 -34288.69786882
entropy T*S EENTRO = -0.02068232
eigenvalues EBANDS = -2573.75584692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29725173 eV
energy without entropy = -444.27656941 energy(sigma->0) = -444.29035763
--------------------------------------------------------------------------------------------------------
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 -89.6195 2 -89.6634 3 -89.6210 4 -89.6358 5 -89.7640
6 -89.7800 7 -89.5083 8 -89.9674 9 -89.5129 10 -89.9598
11 -90.5099 12 -89.5969 13 -89.6370 14 -89.6000 15 -89.6743
16 -89.7514 17 -89.7446 18 -89.6000 19 -89.9563 20 -89.5972
21 -89.9649 22 -89.6174 23 -89.6761 24 -89.6187 25 -89.6286
26 -89.9022 27 -89.7445 28 -89.4772 29 -89.9700 30 -89.4906
31 -89.9604 32 -89.6017 33 -89.6349 34 -89.6031 35 -89.6816
36 -89.6983 37 -89.8864 38 -89.6320 39 -89.9556 40 -89.6389
41 -89.9670 42 -90.4738 43 -76.5657 44 -76.6134 45 -76.7591
46 -76.7633 47 -76.5242 48 -76.4186 49 -76.7612 50 -76.7598
51 -76.3613 52 -76.5589 53 -76.7562 54 -76.7608 55 -76.5798
56 -76.5722 57 -76.7617 58 -76.7576 59 -39.8306 60 -40.0649
61 -40.0981 62 -39.7566 63 -40.1691 64 -40.0938 65 -40.0694
66 -40.2455 67 -39.7356 68 -40.0715 69 -40.0943 70 -39.7598
71 -40.0960 72 -40.0652 73 -38.4435 74 -68.2880 75 -80.9094
76 -80.5956 77 -80.5725 78 -81.0204 79 -79.6042 80 -79.4418
E-fermi : -0.6129 XC(G=0): -5.5617 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2796 2.00000
2 -25.2118 2.00000
3 -24.6569 2.00000
4 -24.6121 2.00000
5 -23.6355 2.00000
6 -21.5000 2.00000
7 -21.4567 2.00000
8 -21.3860 2.00000
9 -20.9678 2.00000
10 -20.9670 2.00000
11 -20.9641 2.00000
12 -20.9626 2.00000
13 -20.8150 2.00000
14 -20.8123 2.00000
15 -20.7797 2.00000
16 -20.7493 2.00000
17 -20.6706 2.00000
18 -20.6274 2.00000
19 -20.6017 2.00000
20 -20.5268 2.00000
21 -20.4661 2.00000
22 -20.2338 2.00000
23 -16.3892 2.00000
24 -12.1429 2.00000
25 -11.4700 2.00000
26 -11.1503 2.00000
27 -11.0685 2.00000
28 -10.7583 2.00000
29 -10.7510 2.00000
30 -10.5172 2.00000
31 -10.4491 2.00000
32 -10.2546 2.00000
33 -10.2301 2.00000
34 -10.1225 2.00000
35 -10.1091 2.00000
36 -10.0182 2.00000
37 -10.0165 2.00000
38 -9.8809 2.00000
39 -9.8380 2.00000
40 -9.8290 2.00000
41 -9.5394 2.00000
42 -9.5030 2.00000
43 -9.4327 2.00000
44 -9.4109 2.00000
45 -9.2940 2.00000
46 -9.2013 2.00000
47 -9.1266 2.00000
48 -8.9450 2.00000
49 -8.8682 2.00000
50 -8.7050 2.00000
51 -8.6582 2.00000
52 -8.5197 2.00000
53 -8.4720 2.00000
54 -8.2820 2.00000
55 -8.1759 2.00000
56 -8.0568 2.00000
57 -7.9477 2.00000
58 -7.8003 2.00000
59 -7.6156 2.00000
60 -7.5866 2.00000
61 -7.4876 2.00000
62 -7.4489 2.00000
63 -7.4076 2.00000
64 -7.3849 2.00000
65 -7.1200 2.00000
66 -7.0570 2.00000
67 -6.9789 2.00000
68 -6.9029 2.00000
69 -6.8748 2.00000
70 -6.8069 2.00000
71 -6.7523 2.00000
72 -6.6999 2.00000
73 -6.6232 2.00000
74 -6.6092 2.00000
75 -6.5427 2.00000
76 -6.4698 2.00000
77 -6.3577 2.00000
78 -6.1947 2.00000
79 -6.1214 2.00000
80 -6.0748 2.00000
81 -6.0606 2.00000
82 -5.9047 2.00000
83 -5.8123 2.00000
84 -5.7787 2.00000
85 -5.6492 2.00000
86 -5.6023 2.00000
87 -5.5415 2.00000
88 -5.5189 2.00000
89 -5.4851 2.00000
90 -5.4606 2.00000
91 -5.3579 2.00000
92 -5.2540 2.00000
93 -5.2272 2.00000
94 -5.1755 2.00000
95 -5.0672 2.00000
96 -4.9534 2.00000
97 -4.9249 2.00000
98 -4.8412 2.00000
99 -4.7866 2.00000
100 -4.7850 2.00000
101 -4.7633 2.00000
102 -4.7503 2.00000
103 -4.6075 2.00000
104 -4.5877 2.00000
105 -4.5231 2.00000
106 -4.4952 2.00000
107 -4.4716 2.00000
108 -4.4388 2.00000
109 -4.4384 2.00000
110 -4.4150 2.00000
111 -4.3624 2.00000
112 -4.3483 2.00000
113 -4.2923 2.00000
114 -4.2314 2.00000
115 -4.2096 2.00000
116 -4.1857 2.00000
117 -4.1223 2.00000
118 -4.0043 2.00000
119 -3.9650 2.00000
120 -3.9577 2.00000
121 -3.9175 2.00000
122 -3.8797 2.00000
123 -3.8787 2.00000
124 -3.8095 2.00000
125 -3.7327 2.00000
126 -3.5773 2.00000
127 -3.5197 2.00000
128 -3.4992 2.00000
129 -3.4973 2.00000
130 -3.4114 2.00000
131 -3.3434 2.00000
132 -3.3035 2.00000
133 -3.2670 2.00000
134 -3.2467 2.00000
135 -3.2366 2.00000
136 -2.9769 2.00000
137 -2.9387 2.00000
138 -2.5513 2.00000
139 -2.4452 2.00000
140 -2.4244 2.00000
141 -2.3442 2.00000
142 -2.2416 2.00000
143 -2.1513 2.00000
144 -2.1167 2.00000
145 -2.1123 2.00000
146 -2.1045 2.00000
147 -2.0734 2.00000
148 -2.0356 2.00000
149 -2.0251 2.00000
150 -1.9977 2.00000
151 -1.9824 2.00000
152 -1.9466 2.00000
153 -1.8661 2.00000
154 -1.8252 2.00000
155 -1.7441 2.00000
156 -1.7286 2.00000
157 -1.5907 2.00000
158 -1.5531 2.00000
159 -1.4337 2.00000
160 -1.2303 2.00011
161 -0.9964 2.02067
162 -0.7605 1.94484
163 -0.5483 0.48355
164 -0.4421 -0.00519
165 0.5260 -0.00000
166 0.8474 -0.00000
167 0.8539 -0.00000
168 0.9140 -0.00000
169 0.9192 -0.00000
170 0.9226 -0.00000
171 1.1016 -0.00000
172 1.1267 -0.00000
173 1.1582 -0.00000
174 1.2139 -0.00000
175 1.2619 -0.00000
176 1.4207 -0.00000
177 1.4351 -0.00000
178 1.5868 -0.00000
179 1.7586 -0.00000
180 1.7945 -0.00000
181 1.9151 -0.00000
182 1.9177 -0.00000
183 2.2820 -0.00000
184 2.2880 -0.00000
185 2.3595 -0.00000
186 2.4379 -0.00000
187 2.4410 -0.00000
188 2.4867 -0.00000
189 2.6097 -0.00000
190 2.6540 -0.00000
191 2.6704 -0.00000
192 2.6983 -0.00000
193 2.7274 -0.00000
194 2.7516 -0.00000
195 2.7670 -0.00000
196 3.0249 -0.00000
197 3.0310 -0.00000
198 3.0944 -0.00000
199 3.2015 -0.00000
200 3.3670 -0.00000
201 3.3791 -0.00000
202 3.3877 -0.00000
203 3.4144 -0.00000
204 3.4327 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2772 2.00000
2 -25.2130 2.00000
3 -24.6563 2.00000
4 -24.6117 2.00000
5 -23.6351 2.00000
6 -21.3425 2.00000
7 -21.3408 2.00000
8 -21.3094 2.00000
9 -21.3077 2.00000
10 -21.2299 2.00000
11 -21.1941 2.00000
12 -20.8114 2.00000
13 -20.7308 2.00000
14 -20.7025 2.00000
15 -20.6478 2.00000
16 -20.6458 2.00000
17 -20.6095 2.00000
18 -20.6080 2.00000
19 -20.6070 2.00000
20 -20.6057 2.00000
21 -20.4150 2.00000
22 -20.3715 2.00000
23 -16.3887 2.00000
24 -11.6176 2.00000
25 -11.6081 2.00000
26 -11.0163 2.00000
27 -10.9762 2.00000
28 -10.8047 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 28008.18835-33400.38566 27452.26053 50.38838 -42.44977 -132.67015
Hartree 32441.26877-27135.88076 31467.29365 47.06795 -53.90449 -82.73601
E(xc) -1327.92312 -1329.53977 -1327.39298 0.07247 0.01783 -0.18312
Local -64698.51465 56260.27332-63148.19301 -112.84614 103.38267 193.81461
n-local 895.87293 907.93226 908.88238 -2.91062 1.87110 0.28823
augment -26.02079 -17.71578 -25.82838 1.82201 -1.41927 4.99510
Kinetic 4558.42966 4554.52065 4508.62401 16.72722 -8.46961 15.14355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1421937 -16.2390869 -19.7971313 0.3212696 -0.9715501 -1.3478018
in kB -3.1553458 -12.3702412 -15.0806072 0.2447294 -0.7400853 -1.0266977
external PRESSURE = -10.2020647 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.617E+01 0.141E-03 -.859E-03 -.113E-03
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.209E+02 -.651E+01 0.136E-03 -.111E-02 -.879E-04
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0.188E+01 -.202E+03 -.132E+02 -.485E+01 0.196E+03 -.440E+01 0.302E+01 0.557E+01 0.176E+02 -.517E-04 0.258E-02 -.102E-03
0.261E+02 0.621E+03 0.506E+02 -.498E+02 -.641E+03 -.571E+02 0.238E+02 0.209E+02 0.647E+01 0.134E-03 -.119E-02 -.568E-04
0.259E+02 0.617E+03 -.506E+02 -.496E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.604E+01 0.132E-03 -.974E-03 0.238E-03
0.403E+02 -.857E+02 0.313E+02 -.455E+02 0.865E+02 -.358E+02 0.513E+01 -.888E+00 0.452E+01 -.124E-03 0.322E-03 -.939E-04
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0.419E+02 -.852E+02 -.291E+02 -.470E+02 0.862E+02 0.336E+02 0.513E+01 -.105E+01 -.449E+01 -.748E-04 0.339E-03 0.726E-04
0.436E+02 -.118E+03 -.105E+02 -.487E+02 0.123E+03 0.946E+01 0.547E+01 -.540E+01 0.117E+01 -.172E-03 0.558E-03 -.772E-04
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-.398E+02 -.115E+03 0.191E+02 0.457E+02 0.121E+03 -.190E+02 -.589E+01 -.559E+01 -.147E+00 0.180E-03 0.581E-03 0.347E-04
0.377E+02 -.822E+02 0.298E+02 -.429E+02 0.831E+02 -.342E+02 0.515E+01 -.941E+00 0.441E+01 -.111E-03 0.349E-03 -.807E-04
-.412E+02 0.108E+03 -.309E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.815E+00 -.467E+01 0.397E-04 -.198E-03 0.305E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.850E+00 0.470E+01 0.345E-04 -.238E-03 -.379E-04
0.350E+02 -.845E+02 -.333E+02 -.401E+02 0.855E+02 0.378E+02 0.509E+01 -.943E+00 -.446E+01 -.120E-03 0.335E-03 0.808E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.850E+00 -.470E+01 0.419E-04 -.243E-03 0.149E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.820E+00 0.466E+01 0.398E-04 -.202E-03 -.452E-05
0.136E+02 -.137E+03 -.131E+02 -.140E+02 0.144E+03 0.134E+02 0.409E+00 -.670E+01 -.284E+00 0.202E-03 0.141E-02 -.215E-03
0.119E+02 -.476E+03 -.151E+02 -.116E+02 0.473E+03 0.153E+02 -.311E+00 0.278E+01 -.403E-01 0.270E-03 0.312E-02 -.303E-03
-.209E+03 -.748E+03 -.581E+02 0.251E+03 0.761E+03 0.512E+02 -.415E+02 -.134E+02 0.696E+01 -.648E-03 0.305E-02 -.617E-03
-.374E+02 -.765E+03 0.333E+03 0.466E+02 0.783E+03 -.377E+03 -.930E+01 -.178E+02 0.438E+02 0.579E-03 0.314E-02 0.115E-02
0.502E+02 -.781E+03 -.329E+03 -.609E+02 0.798E+03 0.372E+03 0.108E+02 -.176E+02 -.433E+02 -.184E-03 0.288E-02 -.115E-02
0.198E+03 -.743E+03 0.493E+02 -.238E+03 0.755E+03 -.419E+02 0.399E+02 -.119E+02 -.747E+01 0.441E-03 0.293E-02 0.339E-03
0.161E+03 -.770E+03 -.192E+03 -.170E+03 0.779E+03 0.201E+03 0.844E+01 -.892E+01 -.965E+01 0.718E-02 -.239E-03 -.797E-02
-.193E+03 -.709E+03 0.239E+03 0.203E+03 0.710E+03 -.250E+03 -.972E+01 -.127E+00 0.110E+02 -.645E-02 0.437E-02 0.743E-02
-----------------------------------------------------------------------------------------------
-.720E+02 0.138E+01 0.450E+01 -.853E-13 -.193E-11 0.199E-12 0.720E+02 -.141E+01 -.451E+01 0.163E-02 0.292E-01 -.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49886 7.77190 0.68471 -0.000588 -0.000280 0.012275
6.50145 9.75243 4.81960 -0.006293 0.007606 -0.013221
0.75056 7.77112 2.09277 -0.000051 -0.002600 -0.013743
0.75275 9.70072 3.44547 -0.002174 -0.005631 0.008337
6.55100 13.70431 4.72071 -0.027107 -0.102022 -0.068343
0.79194 13.60532 3.33733 0.027309 0.034175 0.069821
6.50430 11.60275 0.70787 0.020213 0.010385 -0.012411
6.47139 5.80124 4.79067 0.002196 -0.003520 -0.005724
0.75994 11.60470 2.09100 0.016006 0.013372 -0.004856
0.72394 5.78397 3.40445 -0.000799 -0.003298 0.004841
2.60705 16.65529 5.67622 -0.020104 -0.115079 0.052772
6.49997 7.78754 6.11597 0.002904 -0.001594 0.011630
6.50705 9.70846 10.17670 0.001842 -0.010204 -0.012656
0.75246 7.79426 7.51603 0.003079 -0.007140 -0.015680
0.76021 9.76931 8.80051 -0.000747 0.002706 0.027683
6.50265 13.59542 10.28813 0.069517 0.052567 -0.100345
0.75221 13.70999 8.91901 0.034675 -0.549430 0.260430
6.51302 11.74968 6.09439 0.002255 0.009405 0.014467
6.47178 5.78205 10.21651 0.002328 -0.002019 -0.005697
0.75802 11.75717 7.50670 -0.004202 0.120336 0.059119
0.72452 5.80346 8.83181 0.001757 -0.010671 0.007967
2.66624 7.77122 0.68531 0.000174 -0.000865 0.009891
2.67204 9.74448 4.81480 0.001806 0.031087 -0.010130
4.58255 7.77091 2.09090 0.001353 -0.003257 -0.011413
4.58888 9.70022 3.44298 -0.000809 -0.017094 0.015690
2.71828 13.67159 4.70413 0.029879 -0.122871 -0.079367
4.64135 13.61584 3.33733 -0.031980 0.031796 0.056464
2.68043 11.60097 0.71623 -0.004012 0.007716 -0.011042
2.64044 5.79727 4.78977 0.002631 -0.001944 -0.005553
4.59775 11.61089 2.09986 -0.000503 -0.012906 -0.028415
4.55594 5.78371 3.40269 0.001487 0.000099 0.006374
2.66715 7.78233 6.11602 0.004735 0.003866 0.010755
2.67415 9.70880 10.18011 -0.002486 -0.002120 -0.008115
4.58373 7.79093 7.51427 0.001310 0.000096 -0.014346
4.59058 9.76293 8.80370 -0.002589 0.016867 0.015258
2.67157 13.58957 10.29923 -0.077740 0.009854 -0.050848
4.57647 13.67508 8.92263 -0.027543 -0.259220 0.124829
2.67872 11.73334 6.10387 -0.016218 0.083018 -0.001047
2.63924 5.78150 10.21747 0.004132 -0.002238 -0.005990
4.59725 11.74957 7.50484 -0.002436 0.037865 0.010167
4.55549 5.80156 8.83249 0.001440 -0.006110 0.007517
4.62054 16.68588 8.03947 -0.265524 -0.012767 -0.101297
2.76868 15.03924 5.62541 -0.063913 -0.225945 -0.003209
0.85549 14.93055 2.29963 0.013245 0.017708 0.019868
2.55637 4.50060 5.86725 0.000022 -0.000817 -0.002164
0.63892 4.47553 2.34083 0.000925 -0.002040 0.003138
2.76862 14.90873 0.50113 0.046389 0.013354 -0.004984
0.91374 15.11710 8.10163 -0.456206 0.910803 -0.368463
2.55509 4.47459 0.44555 0.000474 -0.002146 -0.004423
0.64086 4.51339 7.74633 0.000465 -0.005205 0.001483
6.49290 15.07383 5.64682 -0.033590 0.016936 0.041609
4.70451 14.92322 2.28042 0.026304 0.001079 0.027216
6.38736 4.50636 5.87020 -0.000414 -0.002169 -0.002358
4.47234 4.47496 2.33953 -0.001047 -0.002566 0.003693
6.60705 14.92315 0.48110 0.003992 0.020883 -0.005032
4.53482 15.06334 8.04560 0.054828 -0.090147 -0.012382
6.38818 4.47576 0.44525 0.000118 -0.001261 -0.004485
4.47152 4.51118 7.74752 0.000599 -0.001858 0.002189
0.09193 15.02578 1.64657 -0.023476 -0.011536 -0.012836
7.14809 4.42320 6.52230 0.003819 0.000413 0.000791
1.39783 4.38710 1.68921 0.003172 0.000916 -0.003091
2.00514 15.02660 1.14992 -0.014731 -0.005950 0.009630
0.19250 15.78462 7.96608 0.408404 -0.513776 0.173736
7.14615 4.38923 1.09855 0.003496 0.001087 -0.000085
1.40232 4.42670 7.09579 0.003305 -0.001642 -0.002355
7.22155 15.72738 5.64522 0.015337 0.040739 -0.051097
3.93119 15.02607 1.63795 -0.026535 -0.008781 0.007175
3.31615 4.41706 6.52007 0.005494 0.001953 0.000906
5.23048 4.38717 1.68676 0.003166 0.002940 0.000031
5.84248 15.02732 1.13347 -0.038388 0.028410 0.041341
3.31398 4.38683 1.09739 0.002992 0.002295 0.001252
5.23284 4.42671 7.09633 0.004116 -0.001494 -0.002049
3.49772 18.35413 6.93302 0.011297 0.000473 0.008408
3.56610 17.31551 6.88473 -0.018973 -0.034988 0.152291
6.17074 17.05538 7.81727 0.095265 0.045114 0.011847
2.89733 17.21346 4.21055 -0.026836 0.112083 0.027867
4.28140 17.24571 9.49543 0.069258 0.023836 0.028824
1.03049 16.95682 5.91610 0.064252 0.015632 -0.147539
3.29780 20.07412 7.17795 0.112074 0.022009 -0.129813
4.37559 19.71842 5.94524 0.012179 0.415716 -0.012975
-----------------------------------------------------------------------------------
total drift: -0.008111 0.003798 -0.007411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2972517333 eV
energy without entropy= -444.2765694150 energy(sigma->0) = -444.29035763
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.706
2 0.724 0.925 0.061 1.710
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.925 0.164 1.794
6 0.709 0.927 0.151 1.787
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.629 0.957 0.486 2.072
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.923 0.060 1.707
16 0.710 0.928 0.151 1.789
17 0.705 0.927 0.172 1.803
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.703 0.916 0.166 1.785
27 0.710 0.925 0.151 1.786
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.928 0.152 1.789
37 0.703 0.920 0.170 1.793
38 0.725 0.919 0.055 1.699
39 0.706 0.917 0.148 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.628 0.959 0.490 2.077
43 1.236 2.978 0.005 4.219
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.243 2.945 0.009 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.191
56 1.236 2.981 0.005 4.222
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.142 0.005 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.960 2.270 0.008 3.239
75 1.472 3.755 0.005 5.232
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.003 5.062
80 1.504 3.552 0.003 5.059
--------------------------------------------------
tot 61.82 110.42 5.03 177.26
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 841.046
User time (sec): 839.054
System time (sec): 1.992
Elapsed time (sec): 841.128
Maximum memory used (kb): 1600340.
Average memory used (kb): N/A
Minor page faults: 190143
Major page faults: 0
Voluntary context switches: 8853