./iterations/neb0_image04_iter1_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 07:51:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.64 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.350 0.656 0.519- 76 1.51 43 1.65 78 1.66 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.38
17 0.101 0.542 0.821- 48 1.62 16 2.37 36 2.38 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.230 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 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.353 0.539 0.435- 43 1.63 27 2.36 6 2.36 38 2.38
27 0.606 0.540 0.310- 52 1.68 26 2.36 5 2.36 30 2.38
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.34 7 2.36 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38
37 0.599 0.540 0.822- 56 1.64 36 2.37 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.741- 77 1.59 75 1.61 56 1.64 74 1.68
43 0.344 0.591 0.524- 26 1.63 11 1.65
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.107 0.599 0.757- 63 0.80 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.855 0.594 0.526- 66 0.97 5 1.64
52 0.616 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 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 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.054 0.623 0.727- 48 0.80
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.526- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.452 0.737 0.643-
74 0.465 0.686 0.633- 42 1.68 11 1.70
75 0.801 0.675 0.721- 42 1.61
76 0.347 0.681 0.391- 11 1.51
77 0.554 0.681 0.876- 42 1.59
78 0.144 0.668 0.556- 11 1.66
79 0.428 0.793 0.665-
80 0.563 0.745 0.526-
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)
0.848462750 0.307200160 0.062978260
0.848929360 0.385163840 0.444476510
0.098319880 0.307091700 0.192894120
0.098702250 0.383180970 0.317917660
0.856260570 0.541701130 0.436874890
0.103210830 0.537347970 0.306899110
0.848221790 0.458394890 0.065803750
0.844810750 0.229330120 0.442093290
0.099101400 0.458327500 0.192607220
0.094737760 0.228641490 0.314022480
0.350232270 0.656239170 0.518571310
0.848638800 0.307720770 0.564527280
0.849253210 0.383713490 0.938923030
0.098501690 0.308288270 0.693817230
0.099616220 0.386517350 0.812490210
0.851057510 0.537027420 0.949928740
0.100563310 0.541583090 0.821258100
0.850447800 0.464118250 0.561846960
0.844799200 0.228582620 0.942689380
0.099797190 0.464990620 0.691912480
0.094866630 0.229527310 0.815010750
0.348344800 0.307185380 0.063053100
0.349191150 0.384711730 0.443978310
0.598469750 0.307228230 0.192757670
0.599356310 0.383376350 0.317757510
0.352955350 0.539363130 0.434556140
0.605585570 0.539533160 0.309917310
0.350920300 0.458236760 0.066965160
0.344758120 0.229113750 0.442033290
0.600556430 0.459492660 0.195674210
0.594811790 0.228753100 0.313933320
0.348262640 0.307438220 0.564465450
0.349650110 0.383749630 0.939268240
0.598403920 0.307930360 0.693366720
0.599437450 0.385860990 0.812317480
0.350203370 0.536770960 0.951570310
0.598576040 0.539998860 0.821935310
0.350028140 0.463164390 0.562412980
0.344791300 0.228580690 0.942797270
0.600345840 0.464137550 0.691709900
0.594754950 0.229341760 0.814961480
0.599328970 0.659988410 0.740735230
0.343905650 0.591212890 0.523554850
0.112213820 0.589564670 0.211087440
0.333847790 0.177802070 0.541084650
0.083686190 0.176953930 0.216026220
0.361656820 0.588999120 0.046235070
0.107456570 0.599179690 0.756868030
0.333780710 0.177002570 0.041083870
0.083989780 0.178721740 0.714555580
0.854879470 0.593910270 0.525711130
0.615661930 0.589559300 0.208956400
0.833763230 0.178120750 0.541423440
0.583989140 0.177080410 0.215881810
0.862018490 0.589542650 0.044020060
0.593081980 0.595217820 0.742868180
0.833942270 0.177014510 0.041011920
0.583811650 0.178456540 0.714753390
0.012303890 0.593615050 0.151058760
0.932993020 0.174851070 0.601624100
0.182650980 0.173434540 0.155854710
0.261996680 0.593569130 0.106573760
0.054179860 0.623364630 0.727224270
0.932819890 0.173561520 0.101308320
0.183372650 0.175176330 0.654565190
0.944924170 0.621070860 0.525963100
0.513654650 0.593968490 0.150843060
0.432920380 0.174507060 0.601366260
0.682897080 0.173579350 0.155637610
0.762484410 0.593538980 0.105170630
0.432806790 0.173524390 0.101235260
0.683120170 0.175073320 0.654639070
0.452134060 0.736759830 0.642828890
0.465030550 0.685689930 0.633430630
0.800885020 0.675409270 0.721474160
0.347022440 0.681102470 0.391476970
0.553648380 0.680689140 0.875924150
0.144295610 0.667564210 0.556233820
0.428217230 0.792690030 0.665349470
0.562735800 0.744711590 0.525637880
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)
0.84846275 0.30720016 0.06297826
0.84892936 0.38516384 0.44447651
0.09831988 0.30709170 0.19289412
0.09870225 0.38318097 0.31791766
0.85626057 0.54170113 0.43687489
0.10321083 0.53734797 0.30689911
0.84822179 0.45839489 0.06580375
0.84481075 0.22933012 0.44209329
0.09910140 0.45832750 0.19260722
0.09473776 0.22864149 0.31402248
0.35023227 0.65623917 0.51857131
0.84863880 0.30772077 0.56452728
0.84925321 0.38371349 0.93892303
0.09850169 0.30828827 0.69381723
0.09961622 0.38651735 0.81249021
0.85105751 0.53702742 0.94992874
0.10056331 0.54158309 0.82125810
0.85044780 0.46411825 0.56184696
0.84479920 0.22858262 0.94268938
0.09979719 0.46499062 0.69191248
0.09486663 0.22952731 0.81501075
0.34834480 0.30718538 0.06305310
0.34919115 0.38471173 0.44397831
0.59846975 0.30722823 0.19275767
0.59935631 0.38337635 0.31775751
0.35295535 0.53936313 0.43455614
0.60558557 0.53953316 0.30991731
0.35092030 0.45823676 0.06696516
0.34475812 0.22911375 0.44203329
0.60055643 0.45949266 0.19567421
0.59481179 0.22875310 0.31393332
0.34826264 0.30743822 0.56446545
0.34965011 0.38374963 0.93926824
0.59840392 0.30793036 0.69336672
0.59943745 0.38586099 0.81231748
0.35020337 0.53677096 0.95157031
0.59857604 0.53999886 0.82193531
0.35002814 0.46316439 0.56241298
0.34479130 0.22858069 0.94279727
0.60034584 0.46413755 0.69170990
0.59475495 0.22934176 0.81496148
0.59932897 0.65998841 0.74073523
0.34390565 0.59121289 0.52355485
0.11221382 0.58956467 0.21108744
0.33384779 0.17780207 0.54108465
0.08368619 0.17695393 0.21602622
0.36165682 0.58899912 0.04623507
0.10745657 0.59917969 0.75686803
0.33378071 0.17700257 0.04108387
0.08398978 0.17872174 0.71455558
0.85487947 0.59391027 0.52571113
0.61566193 0.58955930 0.20895640
0.83376323 0.17812075 0.54142344
0.58398914 0.17708041 0.21588181
0.86201849 0.58954265 0.04402006
0.59308198 0.59521782 0.74286818
0.83394227 0.17701451 0.04101192
0.58381165 0.17845654 0.71475339
0.01230389 0.59361505 0.15105876
0.93299302 0.17485107 0.60162410
0.18265098 0.17343454 0.15585471
0.26199668 0.59356913 0.10657376
0.05417986 0.62336463 0.72722427
0.93281989 0.17356152 0.10130832
0.18337265 0.17517633 0.65456519
0.94492417 0.62107086 0.52596310
0.51365465 0.59396849 0.15084306
0.43292038 0.17450706 0.60136626
0.68289708 0.17357935 0.15563761
0.76248441 0.59353898 0.10517063
0.43280679 0.17352439 0.10123526
0.68312017 0.17507332 0.65463907
0.45213406 0.73675983 0.64282889
0.46503055 0.68568993 0.63343063
0.80088502 0.67540927 0.72147416
0.34702244 0.68110247 0.39147697
0.55364838 0.68068914 0.87592415
0.14429561 0.66756421 0.55623382
0.42821723 0.79269003 0.66534947
0.56273580 0.74471159 0.52563788
position of ions in cartesian coordinates (Angst):
6.50185490 7.78021269 0.68251178
6.50543058 9.75473644 4.81690750
0.75343507 7.77746581 2.09044373
0.75636521 9.70451788 3.44535634
6.56161037 13.71923116 4.73452677
0.79091491 13.60898216 3.32594545
6.50000840 11.60940066 0.71313235
6.47386926 5.80806049 4.79107993
0.75942394 11.60769393 2.08733452
0.72598493 5.79062010 3.40314326
2.68386491 16.62004447 5.61989212
6.50320399 7.79339777 6.11792891
6.50791227 9.71800459 10.17535300
0.75482830 7.80777038 7.51907771
0.76336906 9.78901571 8.80516765
6.52173880 13.60086384 10.29462474
0.77062670 13.71624165 8.90018756
6.51706654 11.75435162 6.08888159
6.47378075 5.78912915 10.21616991
0.76475585 11.77644544 7.49843544
0.72697247 5.81305456 8.83248340
2.66940104 7.77983837 0.68332284
2.67588670 9.74328622 4.81150838
4.58613354 7.78092360 2.08896499
4.59292734 9.70946612 3.44362075
2.70473214 13.66001850 4.70939787
4.64066278 13.66432472 3.35865447
2.68913735 11.60539583 0.72571885
2.64191595 5.80258066 4.79042969
4.60212398 11.63720301 2.12057229
4.55810223 5.79344676 3.40217701
2.66877144 7.78624185 6.11725884
2.67940376 9.71891988 10.17909413
4.58562908 7.79870588 7.51419542
4.59354912 9.77239260 8.80329573
2.68364344 13.59436869 10.31241486
4.58694805 13.67611913 8.90752666
2.68230064 11.73019397 6.09501569
2.64217021 5.78908027 10.21733914
4.60051021 11.75484042 7.49624003
4.55766666 5.80835528 8.83194945
4.59271783 16.71499847 8.02754028
2.63538339 14.97317589 5.67390003
0.85990572 14.93143275 2.28760947
2.55830900 4.50305079 5.86387503
0.64129564 4.48157062 2.34113231
2.77141238 14.91710951 0.50106147
0.82345044 15.17494466 8.20237563
2.55779496 4.48280249 0.44523658
0.64362208 4.52634253 7.74382460
6.55102687 15.04149028 5.69726820
4.71787894 14.93129674 2.26451484
6.38921101 4.51112174 5.86754659
4.47516718 4.48477388 2.33956730
6.60573389 14.93087506 0.47705684
4.54484652 15.07460555 8.05065561
6.39058301 4.48310488 0.44445684
4.47380706 4.51962602 7.74596832
0.09428594 15.03401348 1.63706306
7.14961881 4.42831317 6.51995679
1.39967272 4.39243785 1.68903801
2.00770676 15.03285050 1.15496755
0.41518569 15.78745729 7.88111849
7.14829210 4.39565377 1.09790460
1.40520295 4.43655077 7.09369315
7.24104841 15.72936481 5.69999887
3.93618695 15.04296477 1.63472546
3.31751216 4.41960070 6.51716251
5.23310861 4.39610533 1.68668525
5.84299428 15.03208692 1.13976146
3.31664171 4.39471341 1.09711283
5.23481817 4.43394192 7.09449381
3.46474852 18.65932681 6.96650382
3.56357561 17.36592031 6.86465243
6.13726200 17.10555025 7.81880306
2.65926766 17.24973738 4.24253771
4.24266290 17.23926930 9.49261775
1.10575169 16.90686470 6.02805053
3.28147146 20.07582624 7.21056520
4.31230071 18.86071467 5.69647437
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2098493E+04 (-0.1161522E+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 = 22692.57655058
-Hartree energ DENC = -36861.50684657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15011999
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.04049747
eigenvalues EBANDS = -542.85491971
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.49275464 eV
energy without entropy = 2098.45225717 energy(sigma->0) = 2098.47925548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2235590E+04 (-0.2147387E+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 = 22692.57655058
-Hartree energ DENC = -36861.50684657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15011999
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01238411
eigenvalues EBANDS = -2778.39219724
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.09740446 eV
energy without entropy = -137.08502036 energy(sigma->0) = -137.09327643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3267986E+03 (-0.3229490E+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 = 22692.57655058
-Hartree energ DENC = -36861.50684657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15011999
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02874572
eigenvalues EBANDS = -3105.17438972
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.89595855 eV
energy without entropy = -463.86721283 energy(sigma->0) = -463.88637665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1239580E+02 (-0.1234973E+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 = 22692.57655058
-Hartree energ DENC = -36861.50684657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15011999
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02888230
eigenvalues EBANDS = -3117.57005176
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.29175718 eV
energy without entropy = -476.26287488 energy(sigma->0) = -476.28212975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4744664E+00 (-0.4741786E+00)
number of electron 325.9999812 magnetization
augmentation part 12.3680879 magnetization
Broyden mixing:
rms(total) = 0.43546E+01 rms(broyden)= 0.43515E+01
rms(prec ) = 0.45521E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -36861.50684657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.15011999
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02892334
eigenvalues EBANDS = -3118.04447708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.76622353 eV
energy without entropy = -476.73730019 energy(sigma->0) = -476.75658242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3134706E+02 (-0.1486802E+02)
number of electron 325.9999856 magnetization
augmentation part 8.6764677 magnetization
Broyden mixing:
rms(total) = 0.33309E+01 rms(broyden)= 0.33262E+01
rms(prec ) = 0.35079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7028
0.7028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37257.64892858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.26597525
PAW double counting = 20024.59886369 -19356.13389403
entropy T*S EENTRO = 0.02403761
eigenvalues EBANDS = -2710.98364162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41916289 eV
energy without entropy = -445.44320051 energy(sigma->0) = -445.42717543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3193421E+01 (-0.8270647E+01)
number of electron 325.9999841 magnetization
augmentation part 9.5447090 magnetization
Broyden mixing:
rms(total) = 0.18500E+01 rms(broyden)= 0.18447E+01
rms(prec ) = 0.19620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8505
1.2062 0.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37289.20216177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.74103878
PAW double counting = 25154.04460066 -24484.18674792
entropy T*S EENTRO = -0.03026875
eigenvalues EBANDS = -2684.43746918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.61258340 eV
energy without entropy = -448.58231464 energy(sigma->0) = -448.60249381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.6119568E+01 (-0.8443825E+00)
number of electron 325.9999841 magnetization
augmentation part 9.5470550 magnetization
Broyden mixing:
rms(total) = 0.10999E+01 rms(broyden)= 0.10995E+01
rms(prec ) = 0.11995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
0.5634 0.9721 2.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37326.30376563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.29949990
PAW double counting = 30201.18095212 -29532.20756865
entropy T*S EENTRO = 0.00247905
eigenvalues EBANDS = -2644.92303690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.49301533 eV
energy without entropy = -442.49549438 energy(sigma->0) = -442.49384168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.8036445E+01 (-0.5342688E+01)
number of electron 325.9999847 magnetization
augmentation part 7.5077730 magnetization
Broyden mixing:
rms(total) = 0.34254E+01 rms(broyden)= 0.34226E+01
rms(prec ) = 0.39090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
1.9274 1.0081 0.5208 0.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37336.10034496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82737703
PAW double counting = 35489.46663562 -34821.49477476
entropy T*S EENTRO = 0.00022958
eigenvalues EBANDS = -2647.68700797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.52946068 eV
energy without entropy = -450.52969026 energy(sigma->0) = -450.52953720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8020495E+01 (-0.1587953E+01)
number of electron 325.9999854 magnetization
augmentation part 8.9918026 magnetization
Broyden mixing:
rms(total) = 0.87699E+00 rms(broyden)= 0.86633E+00
rms(prec ) = 0.92410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
1.9170 1.0267 0.5220 0.2700 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37341.78019058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48600509
PAW double counting = 34908.34951380 -34239.78036281
entropy T*S EENTRO = 0.04505120
eigenvalues EBANDS = -2633.28740699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.50896550 eV
energy without entropy = -442.55401671 energy(sigma->0) = -442.52398257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1797647E-01 (-0.7109091E+00)
number of electron 325.9999838 magnetization
augmentation part 8.9128476 magnetization
Broyden mixing:
rms(total) = 0.13206E+01 rms(broyden)= 0.13111E+01
rms(prec ) = 0.14026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
1.8870 1.0365 0.5088 0.3057 0.3057 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37341.97013848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71297964
PAW double counting = 34995.66553388 -34327.00399035
entropy T*S EENTRO = 0.06189516
eigenvalues EBANDS = -2633.45164660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.52694197 eV
energy without entropy = -442.58883713 energy(sigma->0) = -442.54757369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.6733926E+00 (-0.2979752E+00)
number of electron 325.9999852 magnetization
augmentation part 9.0307635 magnetization
Broyden mixing:
rms(total) = 0.67592E+00 rms(broyden)= 0.66697E+00
rms(prec ) = 0.71464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
1.9354 0.8329 0.8329 0.9204 0.5045 0.2371 0.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37344.46775081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74048994
PAW double counting = 34970.08542478 -34301.32494183
entropy T*S EENTRO = -0.03985262
eigenvalues EBANDS = -2630.30534358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.85354934 eV
energy without entropy = -441.81369671 energy(sigma->0) = -441.84026513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3417837E+00 (-0.1155539E+00)
number of electron 325.9999847 magnetization
augmentation part 9.2135155 magnetization
Broyden mixing:
rms(total) = 0.26087E+00 rms(broyden)= 0.25638E+00
rms(prec ) = 0.27533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
2.1117 1.1654 1.1654 0.7020 0.7020 0.4810 0.2434 0.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37355.54796924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18771306
PAW double counting = 35019.92153612 -34351.01534205
entropy T*S EENTRO = -0.03473934
eigenvalues EBANDS = -2619.48138891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.51176559 eV
energy without entropy = -441.47702625 energy(sigma->0) = -441.50018581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2885145E+00 (-0.2874181E+00)
number of electron 325.9999843 magnetization
augmentation part 9.5219051 magnetization
Broyden mixing:
rms(total) = 0.67577E+00 rms(broyden)= 0.67145E+00
rms(prec ) = 0.77794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7879
2.1857 1.1269 1.1269 0.7428 0.7428 0.4156 0.4156 0.2437 0.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37364.18932518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81288812
PAW double counting = 35151.04245424 -34481.97174602
entropy T*S EENTRO = 0.01524529
eigenvalues EBANDS = -2611.96822133
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.80028009 eV
energy without entropy = -441.81552539 energy(sigma->0) = -441.80536186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3275307E+00 (-0.1975706E+00)
number of electron 325.9999846 magnetization
augmentation part 9.1621680 magnetization
Broyden mixing:
rms(total) = 0.25181E+00 rms(broyden)= 0.24442E+00
rms(prec ) = 0.25768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8120
2.1799 1.4386 1.0779 1.0779 0.6265 0.6265 0.4814 0.2602 0.2602 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37360.24270543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94771242
PAW double counting = 35225.74255581 -34556.65102672
entropy T*S EENTRO = -0.05099098
eigenvalues EBANDS = -2615.67671925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.47274937 eV
energy without entropy = -441.42175839 energy(sigma->0) = -441.45575238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.5039582E-01 (-0.9890745E-02)
number of electron 325.9999846 magnetization
augmentation part 9.1417619 magnetization
Broyden mixing:
rms(total) = 0.27225E+00 rms(broyden)= 0.27150E+00
rms(prec ) = 0.29078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8808
2.0476 2.0476 1.3374 0.8967 0.8967 0.6794 0.6794 0.4565 0.3065 0.2495
0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37356.67692883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87043177
PAW double counting = 35195.22672654 -34526.04542394
entropy T*S EENTRO = -0.04693273
eigenvalues EBANDS = -2619.30944278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.52314519 eV
energy without entropy = -441.47621246 energy(sigma->0) = -441.50750095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.6441787E-02 (-0.2076677E-01)
number of electron 325.9999845 magnetization
augmentation part 9.2574266 magnetization
Broyden mixing:
rms(total) = 0.16473E+00 rms(broyden)= 0.16341E+00
rms(prec ) = 0.17976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
2.3816 1.7777 1.2095 0.9463 0.9463 0.6442 0.6442 0.5618 0.4796 0.2498
0.3045 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37358.05913811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96479659
PAW double counting = 35088.79361987 -34419.54075521
entropy T*S EENTRO = -0.05402610
eigenvalues EBANDS = -2618.07962521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.51670340 eV
energy without entropy = -441.46267730 energy(sigma->0) = -441.49869470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4896345E-02 (-0.5876887E-02)
number of electron 325.9999847 magnetization
augmentation part 9.2680453 magnetization
Broyden mixing:
rms(total) = 0.93255E-01 rms(broyden)= 0.90991E-01
rms(prec ) = 0.10312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
2.4298 1.6520 1.3122 0.9540 0.9540 0.6320 0.6320 0.6582 0.4783 0.0909
0.2924 0.2528 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37358.39034627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01107037
PAW double counting = 35116.49284237 -34447.22991227
entropy T*S EENTRO = -0.04477841
eigenvalues EBANDS = -2617.81890032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.52159975 eV
energy without entropy = -441.47682134 energy(sigma->0) = -441.50667361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6592404E-02 (-0.1471003E-02)
number of electron 325.9999847 magnetization
augmentation part 9.2401429 magnetization
Broyden mixing:
rms(total) = 0.38478E-01 rms(broyden)= 0.38203E-01
rms(prec ) = 0.43219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8500
2.5405 1.5975 1.5975 0.8545 0.8545 0.5982 0.5982 0.7871 0.7871 0.5396
0.4995 0.2498 0.3052 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37358.07265472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02319066
PAW double counting = 35128.68428851 -34459.42220631
entropy T*S EENTRO = -0.04374404
eigenvalues EBANDS = -2618.15549103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.52819215 eV
energy without entropy = -441.48444811 energy(sigma->0) = -441.51361080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3194974E-02 (-0.3535930E-03)
number of electron 325.9999847 magnetization
augmentation part 9.2262744 magnetization
Broyden mixing:
rms(total) = 0.32746E-01 rms(broyden)= 0.32557E-01
rms(prec ) = 0.36010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
2.5453 2.0353 1.5034 1.5034 0.9769 0.9769 0.6120 0.6120 0.7154 0.7154
0.4589 0.4509 0.3069 0.2498 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37357.82363600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05897053
PAW double counting = 35147.62390574 -34478.36120846
entropy T*S EENTRO = -0.04210762
eigenvalues EBANDS = -2618.44573610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.53138712 eV
energy without entropy = -441.48927950 energy(sigma->0) = -441.51735125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3691512E-02 (-0.4941639E-03)
number of electron 325.9999847 magnetization
augmentation part 9.2312802 magnetization
Broyden mixing:
rms(total) = 0.14684E-01 rms(broyden)= 0.14370E-01
rms(prec ) = 0.17752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
2.6983 1.8569 1.8210 1.2582 0.9670 0.9670 0.8836 0.7202 0.7202 0.6110
0.6110 0.4556 0.4556 0.3067 0.2498 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37357.18084259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06502960
PAW double counting = 35138.14898081 -34468.87830472
entropy T*S EENTRO = -0.04489933
eigenvalues EBANDS = -2619.10346719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.53507864 eV
energy without entropy = -441.49017931 energy(sigma->0) = -441.52011219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2002802E-02 (-0.1325389E-03)
number of electron 325.9999847 magnetization
augmentation part 9.2260013 magnetization
Broyden mixing:
rms(total) = 0.19710E-01 rms(broyden)= 0.19568E-01
rms(prec ) = 0.21466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
2.5987 2.0481 1.6286 1.3612 1.0274 1.0274 0.7783 0.7783 0.8421 0.6136
0.6136 0.6142 0.4639 0.4639 0.2498 0.3067 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37357.01879910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07811615
PAW double counting = 35142.08456603 -34472.81848765
entropy T*S EENTRO = -0.04639728
eigenvalues EBANDS = -2619.27450437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.53708144 eV
energy without entropy = -441.49068416 energy(sigma->0) = -441.52161568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5711983E-03 (-0.4512674E-04)
number of electron 325.9999847 magnetization
augmentation part 9.2259493 magnetization
Broyden mixing:
rms(total) = 0.82766E-02 rms(broyden)= 0.82400E-02
rms(prec ) = 0.96708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9648
2.7772 2.4123 1.6509 1.4095 1.4095 0.9406 0.9406 0.8139 0.8139 0.6146
0.6146 0.6992 0.6992 0.4614 0.4614 0.2498 0.3067 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37356.86091156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07696315
PAW double counting = 35141.46222494 -34472.19747474
entropy T*S EENTRO = -0.04544937
eigenvalues EBANDS = -2619.43142985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.53765264 eV
energy without entropy = -441.49220327 energy(sigma->0) = -441.52250285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2563449E-02 (-0.4591315E-04)
number of electron 325.9999847 magnetization
augmentation part 9.2267117 magnetization
Broyden mixing:
rms(total) = 0.10925E-01 rms(broyden)= 0.10916E-01
rms(prec ) = 0.12207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0454
4.0087 2.5441 1.6481 1.3831 1.3453 1.3453 0.9174 0.9174 0.8461 0.8461
0.6160 0.6160 0.6269 0.6269 0.4635 0.4635 0.2498 0.3067 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37356.37093067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07833817
PAW double counting = 35136.97583203 -34467.71247514
entropy T*S EENTRO = -0.04634279
eigenvalues EBANDS = -2619.92306248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54021609 eV
energy without entropy = -441.49387330 energy(sigma->0) = -441.52476849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1443481E-02 (-0.7105360E-04)
number of electron 325.9999847 magnetization
augmentation part 9.2244751 magnetization
Broyden mixing:
rms(total) = 0.46808E-02 rms(broyden)= 0.45683E-02
rms(prec ) = 0.51007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
4.6979 2.5213 2.1257 1.5143 1.5143 1.0900 1.0900 0.8458 0.8458 0.8081
0.7719 0.7719 0.6141 0.6141 0.6834 0.4634 0.4634 0.2498 0.3067 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37355.89908713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07610642
PAW double counting = 35136.52593551 -34467.26332012
entropy T*S EENTRO = -0.04540048
eigenvalues EBANDS = -2620.39431854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54165957 eV
energy without entropy = -441.49625909 energy(sigma->0) = -441.52652607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4472940E-03 (-0.1033268E-04)
number of electron 325.9999847 magnetization
augmentation part 9.2250123 magnetization
Broyden mixing:
rms(total) = 0.48177E-02 rms(broyden)= 0.48142E-02
rms(prec ) = 0.52269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
4.9657 2.5855 2.2092 1.5634 1.5634 1.2488 1.2488 0.8779 0.8779 0.7978
0.7978 0.8601 0.6141 0.6141 0.6791 0.6791 0.0909 0.2498 0.3067 0.4636
0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37355.78533111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07709356
PAW double counting = 35138.83499934 -34469.57363671
entropy T*S EENTRO = -0.04562045
eigenvalues EBANDS = -2620.50803628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54210686 eV
energy without entropy = -441.49648641 energy(sigma->0) = -441.52690005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2419884E-03 (-0.9879102E-05)
number of electron 325.9999847 magnetization
augmentation part 9.2268217 magnetization
Broyden mixing:
rms(total) = 0.22970E-02 rms(broyden)= 0.22598E-02
rms(prec ) = 0.26753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
5.8728 2.5593 2.1177 1.7875 1.7875 1.3157 1.3157 0.9856 0.9856 0.9136
0.9136 0.8201 0.8201 0.6140 0.6140 0.6864 0.6864 0.0909 0.2498 0.3067
0.4636 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37355.74733321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07805394
PAW double counting = 35139.97423664 -34470.71356547
entropy T*S EENTRO = -0.04564860
eigenvalues EBANDS = -2620.54651693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54234885 eV
energy without entropy = -441.49670025 energy(sigma->0) = -441.52713265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2402752E-03 (-0.4527604E-05)
number of electron 325.9999847 magnetization
augmentation part 9.2273306 magnetization
Broyden mixing:
rms(total) = 0.31926E-02 rms(broyden)= 0.31744E-02
rms(prec ) = 0.36464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
6.4399 2.5961 2.5961 2.3104 1.4147 1.4147 1.2134 1.2134 0.9186 0.9186
0.7890 0.7890 0.8857 0.6141 0.6141 0.7245 0.7245 0.0909 0.6602 0.2498
0.3067 0.4636 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37355.63886966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07682789
PAW double counting = 35139.32151028 -34470.06045555
entropy T*S EENTRO = -0.04573585
eigenvalues EBANDS = -2620.65429102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54258912 eV
energy without entropy = -441.49685328 energy(sigma->0) = -441.52734384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6104503E-04 (-0.1704599E-05)
number of electron 325.9999847 magnetization
augmentation part 9.2268213 magnetization
Broyden mixing:
rms(total) = 0.26151E-02 rms(broyden)= 0.26094E-02
rms(prec ) = 0.28798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
6.8034 2.6739 2.6739 2.3165 1.5031 1.5031 1.1740 1.1740 0.9208 0.9208
0.9758 0.8188 0.8188 0.6142 0.6142 0.7973 0.7973 0.6735 0.6735 0.0909
0.2498 0.3067 0.4636 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37355.56583517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07555759
PAW double counting = 35139.41074193 -34470.14932099
entropy T*S EENTRO = -0.04560584
eigenvalues EBANDS = -2620.72661247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54265017 eV
energy without entropy = -441.49704433 energy(sigma->0) = -441.52744822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2595509E-04 (-0.6533600E-06)
number of electron 325.9999847 magnetization
augmentation part 9.2266221 magnetization
Broyden mixing:
rms(total) = 0.16506E-02 rms(broyden)= 0.16452E-02
rms(prec ) = 0.18719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
6.9541 2.7051 2.7051 1.9830 1.5271 1.5271 1.2407 1.2407 1.1310 1.1310
0.9166 0.9166 0.8037 0.8037 0.6141 0.6141 0.0909 0.7395 0.7395 0.2498
0.6882 0.3067 0.4636 0.4636 0.5707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37355.53193202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07502140
PAW double counting = 35139.67831408 -34470.41675126
entropy T*S EENTRO = -0.04568159
eigenvalues EBANDS = -2620.76007151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54267612 eV
energy without entropy = -441.49699453 energy(sigma->0) = -441.52744893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1761773E-04 (-0.7053551E-06)
number of electron 325.9999847 magnetization
augmentation part 9.2260770 magnetization
Broyden mixing:
rms(total) = 0.54898E-03 rms(broyden)= 0.53288E-03
rms(prec ) = 0.60037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
7.2872 3.0094 2.5152 1.9144 1.9144 1.8279 1.1017 1.1017 1.2613 1.2613
0.9548 0.9548 1.0554 0.8037 0.8037 0.6141 0.6141 0.0909 0.2498 0.3067
0.4636 0.4636 0.7843 0.7313 0.6458 0.6458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37355.50850441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07512558
PAW double counting = 35140.23327679 -34470.97173917
entropy T*S EENTRO = -0.04563647
eigenvalues EBANDS = -2620.78364084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54269374 eV
energy without entropy = -441.49705728 energy(sigma->0) = -441.52748159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2351511E-04 (-0.2380262E-06)
number of electron 325.9999847 magnetization
augmentation part 9.2259000 magnetization
Broyden mixing:
rms(total) = 0.27974E-03 rms(broyden)= 0.27306E-03
rms(prec ) = 0.29651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
7.4147 3.3455 2.3383 2.3234 2.0181 2.0181 1.3657 1.3657 1.1860 1.1860
1.1211 0.9279 0.9279 0.8034 0.8034 0.6141 0.6141 0.0909 0.8713 0.7496
0.7496 0.2498 0.3067 0.4636 0.4636 0.6557 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37355.47939429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07493111
PAW double counting = 35140.32775523 -34471.06617257
entropy T*S EENTRO = -0.04562814
eigenvalues EBANDS = -2620.81263338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54271726 eV
energy without entropy = -441.49708911 energy(sigma->0) = -441.52750788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1030754E-04 (-0.1097834E-06)
number of electron 325.9999847 magnetization
augmentation part 9.2259434 magnetization
Broyden mixing:
rms(total) = 0.20759E-03 rms(broyden)= 0.20661E-03
rms(prec ) = 0.23160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
7.4968 3.5326 2.3963 2.3051 2.1215 2.1215 1.4515 1.3242 1.3242 1.1687
1.1687 0.0909 0.9244 0.9244 0.8015 0.8015 0.6141 0.6141 0.8847 0.8847
0.2498 0.3067 0.7449 0.7449 0.4636 0.4636 0.6617 0.6047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37355.46699639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07505182
PAW double counting = 35140.20943846 -34470.94790523
entropy T*S EENTRO = -0.04563676
eigenvalues EBANDS = -2620.82510424
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54272756 eV
energy without entropy = -441.49709081 energy(sigma->0) = -441.52751531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4578877E-05 (-0.5387048E-07)
number of electron 325.9999847 magnetization
augmentation part 9.2259434 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22692.57655058
-Hartree energ DENC = -37355.45926333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07525335
PAW double counting = 35140.26636260 -34471.00488769
entropy T*S EENTRO = -0.04564360
eigenvalues EBANDS = -2620.83297825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.54273214 eV
energy without entropy = -441.49708854 energy(sigma->0) = -441.52751761
--------------------------------------------------------------------------------------------------------
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 -89.8627 2 -89.9025 3 -89.8608 4 -89.8735 5 -90.0069
6 -90.0051 7 -89.7363 8 -90.1980 9 -89.7463 10 -90.1899
11 -90.7149 12 -89.8360 13 -89.8844 14 -89.8531 15 -89.9483
16 -90.0136 17 -90.1341 18 -89.8608 19 -90.1860 20 -89.8888
21 -90.1994 22 -89.8620 23 -89.9095 24 -89.8632 25 -89.8674
26 -90.1359 27 -90.0459 28 -89.7404 29 -90.2004 30 -89.7577
31 -90.1938 32 -89.8379 33 -89.8866 34 -89.8423 35 -89.9275
36 -90.0254 37 -90.1762 38 -89.8905 39 -90.1866 40 -89.9014
41 -90.1966 42 -90.5490 43 -76.9818 44 -76.8603 45 -76.9666
46 -76.9684 47 -76.7860 48 -76.8298 49 -76.9689 50 -76.9711
51 -76.6042 52 -76.9083 53 -76.9626 54 -76.9685 55 -76.7878
56 -76.7821 57 -76.9692 58 -76.9630 59 -40.0556 60 -40.2696
61 -40.3008 62 -39.9685 63 -44.5836 64 -40.2973 65 -40.2732
66 -40.4400 67 -40.0604 68 -40.2773 69 -40.2978 70 -39.9305
71 -40.2995 72 -40.2665 73 -36.5041 74 -68.9795 75 -80.6406
76 -81.2690 77 -80.5853 78 -80.3781 79 -77.2137 80 -78.4038
E-fermi : -0.8792 XC(G=0): -5.5456 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8179 2.00000
2 -25.0584 2.00000
3 -24.5238 2.00000
4 -24.3886 2.00000
5 -21.9059 2.00000
6 -21.7057 2.00000
7 -21.6654 2.00000
8 -21.6622 2.00000
9 -21.5628 2.00000
10 -21.1745 2.00000
11 -21.1741 2.00000
12 -21.1719 2.00000
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14 -21.1205 2.00000
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16 -21.0139 2.00000
17 -20.9355 2.00000
18 -20.8037 2.00000
19 -20.7350 2.00000
20 -20.6743 2.00000
21 -20.4939 2.00000
22 -20.0927 2.00000
23 -16.1042 2.00000
24 -12.3985 2.00000
25 -11.7989 2.00000
26 -11.4971 2.00000
27 -11.3359 2.00000
28 -11.2717 2.00000
29 -10.9886 2.00000
30 -10.8204 2.00000
31 -10.7609 2.00000
32 -10.6628 2.00000
33 -10.5031 2.00000
34 -10.3903 2.00000
35 -10.3473 2.00000
36 -10.2642 2.00000
37 -10.2335 2.00000
38 -10.1468 2.00000
39 -10.0818 2.00000
40 -10.0653 2.00000
41 -9.7821 2.00000
42 -9.7553 2.00000
43 -9.6729 2.00000
44 -9.6702 2.00000
45 -9.6409 2.00000
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47 -9.4322 2.00000
48 -9.1550 2.00000
49 -9.1197 2.00000
50 -8.9285 2.00000
51 -8.8921 2.00000
52 -8.7547 2.00000
53 -8.7027 2.00000
54 -8.5663 2.00000
55 -8.3872 2.00000
56 -8.2030 2.00000
57 -8.1109 2.00000
58 -8.0138 2.00000
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60 -7.8232 2.00000
61 -7.7351 2.00000
62 -7.6522 2.00000
63 -7.6435 2.00000
64 -7.5586 2.00000
65 -7.2322 2.00000
66 -7.1668 2.00000
67 -7.0947 2.00000
68 -7.0624 2.00000
69 -6.9860 2.00000
70 -6.9641 2.00000
71 -6.9430 2.00000
72 -6.8961 2.00000
73 -6.8465 2.00000
74 -6.7725 2.00000
75 -6.7294 2.00000
76 -6.6682 2.00000
77 -6.5689 2.00000
78 -6.4398 2.00000
79 -6.3558 2.00000
80 -6.2546 2.00000
81 -6.0912 2.00000
82 -5.9368 2.00000
83 -5.8690 2.00000
84 -5.8199 2.00000
85 -5.7412 2.00000
86 -5.7249 2.00000
87 -5.7001 2.00000
88 -5.6601 2.00000
89 -5.6060 2.00000
90 -5.5655 2.00000
91 -5.5043 2.00000
92 -5.3660 2.00000
93 -5.2520 2.00000
94 -5.1662 2.00000
95 -5.1306 2.00000
96 -5.0771 2.00000
97 -5.0208 2.00000
98 -4.9950 2.00000
99 -4.9931 2.00000
100 -4.9038 2.00000
101 -4.8476 2.00000
102 -4.8174 2.00000
103 -4.8049 2.00000
104 -4.7432 2.00000
105 -4.7072 2.00000
106 -4.6792 2.00000
107 -4.6591 2.00000
108 -4.6252 2.00000
109 -4.5821 2.00000
110 -4.5699 2.00000
111 -4.5137 2.00000
112 -4.4857 2.00000
113 -4.4494 2.00000
114 -4.4226 2.00000
115 -4.3903 2.00000
116 -4.3548 2.00000
117 -4.2401 2.00000
118 -4.1679 2.00000
119 -4.1584 2.00000
120 -4.1180 2.00000
121 -4.1011 2.00000
122 -4.0744 2.00000
123 -3.8380 2.00000
124 -3.7676 2.00000
125 -3.7523 2.00000
126 -3.7367 2.00000
127 -3.6710 2.00000
128 -3.6306 2.00000
129 -3.5753 2.00000
130 -3.5275 2.00000
131 -3.5090 2.00000
132 -3.4868 2.00000
133 -3.4857 2.00000
134 -3.2238 2.00000
135 -3.1871 2.00000
136 -2.7790 2.00000
137 -2.6799 2.00000
138 -2.6597 2.00000
139 -2.5741 2.00000
140 -2.4746 2.00000
141 -2.3635 2.00000
142 -2.3608 2.00000
143 -2.3521 2.00000
144 -2.3245 2.00000
145 -2.2986 2.00000
146 -2.2696 2.00000
147 -2.2628 2.00000
148 -2.2466 2.00000
149 -2.2006 2.00000
150 -2.1367 2.00000
151 -2.1135 2.00000
152 -1.9907 2.00000
153 -1.9672 2.00000
154 -1.8622 2.00000
155 -1.7976 2.00000
156 -1.6833 2.00000
157 -1.6418 2.00000
158 -1.4554 2.00036
159 -1.2055 2.04327
160 -1.0849 2.05568
161 -0.9980 1.83423
162 -0.9611 1.63262
163 -0.8597 0.83588
164 -0.6723 -0.05669
165 0.2793 -0.00000
166 0.6059 -0.00000
167 0.6115 -0.00000
168 0.6701 -0.00000
169 0.6756 -0.00000
170 0.6785 -0.00000
171 0.8537 -0.00000
172 0.8872 -0.00000
173 0.9354 -0.00000
174 0.9580 -0.00000
175 1.0213 -0.00000
176 1.1658 -0.00000
177 1.2007 -0.00000
178 1.3476 -0.00000
179 1.5119 -0.00000
180 1.5840 -0.00000
181 1.6673 -0.00000
182 1.6807 -0.00000
183 2.0379 -0.00000
184 2.0451 -0.00000
185 2.1101 -0.00000
186 2.1936 -0.00000
187 2.1955 -0.00000
188 2.2504 -0.00000
189 2.3784 -0.00000
190 2.3997 -0.00000
191 2.4305 -0.00000
192 2.4522 -0.00000
193 2.4899 -0.00000
194 2.5071 -0.00000
195 2.5419 -0.00000
196 2.7721 -0.00000
197 2.7867 -0.00000
198 2.8483 -0.00000
199 2.9626 -0.00000
200 3.1048 -0.00000
201 3.1428 -0.00000
202 3.1573 -0.00000
203 3.1673 -0.00000
204 3.1813 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.8172 2.00000
2 -25.0574 2.00000
3 -24.5237 2.00000
4 -24.3880 2.00000
5 -21.9051 2.00000
6 -21.5622 2.00000
7 -21.5489 2.00000
8 -21.5464 2.00000
9 -21.5154 2.00000
10 -21.5135 2.00000
11 -21.5122 2.00000
12 -21.4693 2.00000
13 -21.0735 2.00000
14 -20.9369 2.00000
15 -20.8558 2.00000
16 -20.8533 2.00000
17 -20.8163 2.00000
18 -20.8131 2.00000
19 -20.8043 2.00000
20 -20.6625 2.00000
21 -20.6462 2.00000
22 -20.0920 2.00000
23 -16.1036 2.00000
24 -11.9021 2.00000
25 -11.8593 2.00000
26 -11.5572 2.00000
27 -11.2399 2.00000
28 -11.1411 2.00000
29 -11.0070 2.00000
30 -10.9110 2.00000
31 -10.8580 2.00000
32 -10.8379 2.00000
33 -10.7651 2.00000
34 -10.6297 2.00000
35 -10.5831 2.00000
36 -10.4071 2.00000
37 -10.3669 2.00000
38 -10.3402 2.00000
39 -10.3115 2.00000
40 -9.9346 2.00000
41 -9.8334 2.00000
42 -9.7662 2.00000
43 -9.6568 2.00000
44 -9.6257 2.00000
45 -9.5540 2.00000
46 -9.4749 2.00000
47 -9.4350 2.00000
48 -9.3888 2.00000
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50 -8.7985 2.00000
51 -8.7096 2.00000
52 -8.7067 2.00000
53 -8.4921 2.00000
54 -8.4816 2.00000
55 -8.4194 2.00000
56 -8.3044 2.00000
57 -8.1392 2.00000
58 -8.0279 2.00000
59 -7.8890 2.00000
60 -7.5662 2.00000
61 -7.5453 2.00000
62 -7.5187 2.00000
63 -7.4837 2.00000
64 -7.4254 2.00000
65 -7.3967 2.00000
66 -7.1752 2.00000
67 -7.0796 2.00000
68 -6.9238 2.00000
69 -6.9097 2.00000
70 -6.8876 2.00000
71 -6.7049 2.00000
72 -6.6842 2.00000
73 -6.5967 2.00000
74 -6.4870 2.00000
75 -6.4258 2.00000
76 -6.2236 2.00000
77 -6.0997 2.00000
78 -6.0464 2.00000
79 -5.9727 2.00000
80 -5.9492 2.00000
81 -5.9190 2.00000
82 -5.8566 2.00000
83 -5.8488 2.00000
84 -5.6713 2.00000
85 -5.6605 2.00000
86 -5.6423 2.00000
87 -5.5830 2.00000
88 -5.4688 2.00000
89 -5.4613 2.00000
90 -5.4480 2.00000
91 -5.3716 2.00000
92 -5.3655 2.00000
93 -5.3501 2.00000
94 -5.2354 2.00000
95 -5.2258 2.00000
96 -5.1878 2.00000
97 -5.1529 2.00000
98 -5.0892 2.00000
99 -5.0359 2.00000
100 -5.0184 2.00000
101 -4.9585 2.00000
102 -4.9407 2.00000
103 -4.9011 2.00000
104 -4.8840 2.00000
105 -4.8489 2.00000
106 -4.7633 2.00000
107 -4.6952 2.00000
108 -4.6569 2.00000
109 -4.6073 2.00000
110 -4.5931 2.00000
111 -4.5649 2.00000
112 -4.5080 2.00000
113 -4.4868 2.00000
114 -4.4456 2.00000
115 -4.3973 2.00000
116 -4.3363 2.00000
117 -4.3149 2.00000
118 -4.2630 2.00000
119 -4.2368 2.00000
120 -4.1036 2.00000
121 -4.0930 2.00000
122 -4.0068 2.00000
123 -3.9855 2.00000
124 -3.9410 2.00000
125 -3.9276 2.00000
126 -3.8548 2.00000
127 -3.8518 2.00000
128 -3.7091 2.00000
129 -3.6824 2.00000
130 -3.6247 2.00000
131 -3.4666 2.00000
132 -3.4378 2.00000
133 -3.3955 2.00000
134 -3.3668 2.00000
135 -3.2952 2.00000
136 -3.2704 2.00000
137 -3.1332 2.00000
138 -3.1177 2.00000
139 -3.1060 2.00000
140 -3.0635 2.00000
141 -2.9463 2.00000
142 -2.9085 2.00000
143 -2.7727 2.00000
144 -2.6800 2.00000
145 -2.6564 2.00000
146 -2.3544 2.00000
147 -2.3461 2.00000
148 -2.2964 2.00000
149 -2.2643 2.00000
150 -2.2406 2.00000
151 -2.2166 2.00000
152 -2.1807 2.00000
153 -2.0590 2.00000
154 -2.0537 2.00000
155 -1.9506 2.00000
156 -1.9259 2.00000
157 -1.8877 2.00000
158 -1.8828 2.00000
159 -1.7494 2.00000
160 -1.7399 2.00000
161 -1.6475 2.00000
162 -1.0835 2.05444
163 -0.9746 1.71415
164 -0.8616 0.85110
165 0.3508 -0.00000
166 0.3614 -0.00000
167 0.8179 -0.00000
168 0.8184 -0.00000
169 1.5128 -0.00000
170 1.5353 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 144.55666 144.55666 144.55666
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Hartree 32998.03212-27686.04312 32043.41103 78.79480 -58.96678 -15.47083
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Total 0.4615880 -13.2528106 -11.3338283 -5.0240416 -5.6315204 0.8166933
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VOLUME and BASIS-vectors are now :
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0.260E+02 0.619E+03 -.505E+02 -.496E+02 -.640E+03 0.565E+02 0.236E+02 0.208E+02 -.598E+01 0.225E-04 0.453E-03 0.233E-03
0.405E+02 -.862E+02 0.310E+02 -.456E+02 0.872E+02 -.355E+02 0.512E+01 -.941E+00 0.449E+01 0.831E-04 -.988E-04 0.247E-03
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0.406E+02 -.850E+02 -.289E+02 -.457E+02 0.860E+02 0.333E+02 0.503E+01 -.103E+01 -.443E+01 -.126E-03 -.326E-04 0.292E-03
0.458E+02 -.144E+03 0.153E+02 -.617E+02 0.167E+03 -.277E+02 0.746E+01 -.118E+02 0.610E+01 0.238E-05 0.134E-03 -.208E-03
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0.382E+02 -.834E+02 0.285E+02 -.435E+02 0.844E+02 -.329E+02 0.522E+01 -.100E+01 0.434E+01 0.969E-04 -.794E-04 0.257E-03
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.819E+00 -.468E+01 -.269E-05 0.993E-04 0.994E-05
-.415E+02 0.110E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.860E+00 0.470E+01 0.508E-06 -.232E-05 -.393E-04
0.336E+02 -.843E+02 -.329E+02 -.384E+02 0.852E+02 0.372E+02 0.491E+01 -.913E+00 -.438E+01 -.935E-04 -.337E-04 0.247E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.856E+00 -.470E+01 0.647E-05 -.110E-04 -.430E-05
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0.202E+02 -.114E+03 -.295E+02 -.208E+02 0.116E+03 0.297E+02 0.162E+00 -.167E+01 -.158E+00 0.409E-04 -.638E-03 0.270E-04
0.254E+02 -.465E+03 -.476E+02 -.298E+02 0.473E+03 0.498E+02 0.416E+01 -.759E+01 -.196E+01 0.212E-03 -.841E-03 0.284E-04
-.217E+03 -.757E+03 -.675E+02 0.260E+03 0.771E+03 0.612E+02 -.432E+02 -.140E+02 0.619E+01 -.543E-03 -.258E-04 -.783E-03
0.837E+01 -.764E+03 0.372E+03 -.101E+02 0.791E+03 -.422E+03 0.244E+01 -.261E+02 0.474E+02 0.190E-04 -.136E-02 0.124E-02
0.523E+02 -.783E+03 -.334E+03 -.629E+02 0.800E+03 0.378E+03 0.105E+02 -.173E+02 -.439E+02 -.316E-03 0.920E-04 -.138E-02
0.214E+03 -.737E+03 0.176E+02 -.249E+03 0.749E+03 -.751E+01 0.354E+02 -.121E+02 -.101E+02 0.638E-03 -.522E-03 0.530E-03
0.789E+02 -.814E+03 -.119E+03 -.802E+02 0.829E+03 0.120E+03 0.122E+01 -.160E+02 -.939E+00 -.195E-03 -.986E-03 0.778E-03
-.180E+03 -.823E+03 0.246E+03 0.185E+03 0.829E+03 -.251E+03 -.372E+01 -.607E+01 0.382E+01 -.583E-03 -.236E-02 0.175E-02
-----------------------------------------------------------------------------------------------
-.980E+02 0.327E+02 0.181E+02 -.142E-12 -.682E-12 0.853E-13 0.980E+02 -.328E+02 -.181E+02 -.141E-02 -.169E-02 0.396E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50185 7.78021 0.68251 0.000794 -0.007179 -0.001567
6.50543 9.75474 4.81691 -0.000244 0.007785 0.017846
0.75344 7.77747 2.09044 0.002395 -0.006053 0.001143
0.75637 9.70452 3.44536 -0.005856 0.004941 -0.016381
6.56161 13.71923 4.73453 0.043640 -0.342260 -0.318845
0.79091 13.60898 3.32595 -0.012628 -0.056490 0.085776
6.50001 11.60940 0.71313 0.001843 0.025706 -0.018620
6.47387 5.80806 4.79108 0.001862 -0.013404 0.010888
0.75942 11.60769 2.08733 0.004817 0.005250 0.011188
0.72598 5.79062 3.40314 0.002114 -0.021409 -0.013884
2.68386 16.62004 5.61989 -2.225968 -0.259102 3.497699
6.50320 7.79340 6.11793 0.002095 0.002033 0.000490
6.50791 9.71800 10.17535 -0.013036 0.015294 0.016973
0.75483 7.80777 7.51908 0.005340 0.001923 -0.004351
0.76337 9.78902 8.80517 0.002295 0.012570 0.006657
6.52174 13.60086 10.29462 0.021323 -0.050871 -0.131425
0.77063 13.71624 8.90019 -0.200749 0.141697 0.182333
6.51707 11.75435 6.08888 -0.006564 -0.018413 -0.021906
6.47378 5.78913 10.21617 0.007076 -0.022245 0.011369
0.76476 11.77645 7.49844 -0.011308 0.030816 -0.002505
0.72697 5.81305 8.83248 0.003081 -0.024396 -0.016345
2.66940 7.77984 0.68332 -0.000588 -0.003299 0.004911
2.67589 9.74329 4.81151 0.003653 0.011042 0.003649
4.58613 7.78092 2.08896 -0.003337 0.002638 0.001874
4.59293 9.70947 3.44362 -0.008072 0.004530 -0.009293
2.70473 13.66002 4.70940 0.005040 -0.649413 -0.543988
4.64066 13.66432 3.35865 0.041378 -0.299565 0.060896
2.68914 11.60540 0.72572 -0.024274 0.013202 -0.018596
2.64192 5.80258 4.79043 0.004343 -0.021514 0.004065
4.60212 11.63720 2.12057 -0.006164 -0.000449 0.019792
4.55810 5.79345 3.40218 0.004540 -0.020711 -0.008949
2.66877 7.78624 6.11726 0.004323 0.008552 0.003169
2.67940 9.71892 10.17909 0.008342 0.012791 0.014654
4.58563 7.79871 7.51420 0.005252 0.002004 0.005971
4.59355 9.77239 8.80330 -0.006929 -0.001063 -0.012202
2.68364 13.59437 10.31241 -0.042218 0.012890 -0.172676
4.58695 13.67612 8.90753 -0.000969 -0.101578 0.182279
2.68230 11.73019 6.09502 0.014596 -0.012611 -0.002749
2.64217 5.78908 10.21734 0.006729 -0.023328 0.009096
4.60051 11.75484 7.49624 -0.006947 0.009638 0.025692
4.55767 5.80836 8.83195 0.004833 -0.020813 -0.018829
4.59272 16.71500 8.02754 0.860662 -0.010045 0.434235
2.63538 14.97318 5.67390 0.730592 0.958829 0.029907
0.85991 14.93143 2.28761 0.022512 0.027474 0.003851
2.55831 4.50305 5.86388 0.001550 0.026989 -0.009813
0.64130 4.48157 2.34113 -0.002350 0.023689 0.007643
2.77141 14.91711 0.50106 0.024362 0.027500 0.065654
0.82345 15.17494 8.20238 8.664333 -12.346188 6.434527
2.55779 4.48280 0.44524 -0.001484 0.026296 -0.010089
0.64362 4.52634 7.74382 -0.000513 0.028955 0.008257
6.55103 15.04149 5.69727 -0.287952 0.158265 0.261666
4.71788 14.93130 2.26451 -0.038098 0.179426 0.077480
6.38921 4.51112 5.86755 0.000746 0.026894 -0.010869
4.47517 4.48477 2.33957 -0.002873 0.027886 0.010962
6.60573 14.93088 0.47706 -0.025381 0.022816 0.075096
4.54485 15.07461 8.05066 -0.090751 0.114130 -0.128758
6.39058 4.48310 0.44446 -0.001778 0.028078 -0.009989
4.47381 4.51963 7.74597 -0.001106 0.021347 0.007801
0.09429 15.03401 1.63706 -0.014998 0.006051 -0.014540
7.14962 4.42831 6.51996 0.001685 -0.009973 -0.002234
1.39967 4.39244 1.68904 0.003270 -0.008570 0.000317
2.00771 15.03285 1.15497 0.001778 -0.002921 -0.028554
0.41519 15.78746 7.88112 -8.413944 12.105413 -6.326910
7.14829 4.39565 1.09790 0.003284 -0.010373 -0.003002
1.40520 4.43655 7.09369 0.002421 -0.011286 0.000767
7.24105 15.72936 5.70000 0.258108 0.274867 -0.072649
3.93619 15.04296 1.63473 -0.039030 -0.000713 -0.052829
3.31751 4.41960 6.51716 0.005657 -0.010276 -0.001107
5.23311 4.39611 1.68669 0.003373 -0.008646 0.001306
5.84299 15.03209 1.13976 0.055700 0.010407 -0.068242
3.31664 4.39471 1.09711 0.000937 -0.008659 -0.001222
5.23482 4.43394 7.09449 0.002737 -0.011837 0.001782
3.46475 18.65933 6.96650 -0.361850 0.500998 0.123964
3.56358 17.36592 6.86465 -0.241709 0.328384 0.233026
6.13726 17.10555 7.81880 -0.161201 -0.049131 -0.041943
2.65927 17.24974 4.24254 0.720921 0.681808 -3.009712
4.24266 17.23927 9.49262 -0.119807 -0.025835 -0.043544
1.10575 16.90686 6.02805 0.032810 -0.162633 -0.000354
3.28147 20.07583 7.21057 -0.030336 -1.527498 0.116438
4.31230 18.86071 5.69647 0.811868 0.248945 -0.903621
-----------------------------------------------------------------------------------
total drift: 0.017215 -0.013807 0.044647
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -441.5427321431 eV
energy without entropy= -441.4970885383 energy(sigma->0) = -441.52751761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.926 0.061 1.711
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.930 0.173 1.807
6 0.709 0.928 0.151 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.634 0.973 0.503 2.110
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.921 0.060 1.704
16 0.712 0.920 0.152 1.784
17 0.699 0.913 0.183 1.795
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.706 0.931 0.176 1.812
27 0.710 0.924 0.153 1.787
28 0.725 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.934 0.058 1.718
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.711 0.921 0.153 1.785
37 0.705 0.913 0.169 1.787
38 0.725 0.923 0.056 1.704
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.629 0.957 0.486 2.072
43 1.242 2.967 0.006 4.215
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.233 3.099 0.012 4.345
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.242 2.958 0.010 4.209
52 1.246 2.941 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.934 0.009 4.191
56 1.236 2.973 0.005 4.214
57 1.247 2.931 0.009 4.187
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 0.136 0.006 0.000 0.142
63 0.217 0.014 0.001 0.232
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.136 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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.092 0.003 0.000 0.095
74 0.993 2.132 0.008 3.132
75 1.473 3.751 0.005 5.230
76 1.476 3.777 0.007 5.260
77 1.474 3.749 0.006 5.229
78 1.470 3.754 0.004 5.229
79 1.487 3.612 0.001 5.101
80 1.500 3.590 0.002 5.092
--------------------------------------------------
tot 61.86 110.55 5.07 177.48
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 860.935
User time (sec): 858.987
System time (sec): 1.948
Elapsed time (sec): 861.057
Maximum memory used (kb): 1603728.
Average memory used (kb): N/A
Minor page faults: 193122
Major page faults: 0
Voluntary context switches: 10047