./iterations/neb0_image01_iter9_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 09:55:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.349 0.657 0.521- 78 1.61 76 1.61 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.34 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.66 16 2.34 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.66 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.70
43 0.362 0.593 0.519- 11 1.63 26 1.66
44 0.112 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.743- 63 1.00 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.66
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.623 0.738- 48 1.00
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.459 0.726 0.640- 74 1.02
74 0.471 0.686 0.633- 73 1.02 11 1.69 42 1.70
75 0.808 0.672 0.721- 42 1.62
76 0.391 0.680 0.386- 11 1.61
77 0.562 0.681 0.875- 42 1.60
78 0.145 0.670 0.538- 11 1.61
79 0.421 0.793 0.668- 80 1.63
80 0.578 0.796 0.567- 79 1.63
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)
0.847798510 0.306652690 0.063448650
0.848077960 0.385025350 0.444669010
0.097612140 0.306684690 0.193217190
0.098024210 0.382902820 0.318109210
0.853684250 0.540566530 0.434568820
0.103329800 0.537071600 0.308582320
0.849171440 0.457880670 0.065189550
0.844113990 0.228833230 0.441964340
0.099022360 0.458105240 0.193077820
0.094183730 0.228206630 0.314292050
0.349116520 0.657228020 0.521454590
0.847599500 0.307308860 0.564202970
0.849079030 0.383013630 0.938936570
0.097681910 0.307371440 0.693094670
0.098889460 0.385287830 0.812029580
0.849793570 0.536546590 0.949113480
0.097804500 0.540024120 0.823120170
0.849705430 0.463861560 0.562930570
0.844102140 0.228091980 0.942791430
0.098735490 0.463952950 0.692932950
0.094088600 0.228855930 0.815066490
0.347536240 0.306608410 0.063469940
0.348427450 0.384766700 0.444337400
0.597675270 0.306537550 0.192969490
0.598465180 0.382756200 0.317726540
0.355331710 0.538731200 0.432951910
0.605331150 0.536879540 0.307271880
0.348601750 0.457791520 0.065578900
0.344316220 0.228738290 0.441929320
0.599449610 0.457899750 0.192495610
0.594242400 0.228039600 0.313995310
0.347777560 0.307175760 0.564265510
0.348410400 0.382978170 0.939100210
0.597727280 0.307370900 0.693244480
0.598778380 0.385166580 0.812626300
0.347414460 0.536463110 0.949952140
0.597108380 0.538871140 0.824490200
0.349194810 0.463197780 0.563685620
0.343955140 0.228057120 0.942849830
0.599587110 0.463541340 0.692570000
0.594036320 0.228857730 0.815178330
0.603670700 0.658262320 0.740522190
0.361756510 0.593058430 0.518724370
0.111632800 0.589515320 0.212857970
0.333246800 0.177602390 0.541626050
0.083129860 0.176546490 0.216056290
0.360555680 0.588612780 0.046008350
0.111636030 0.595583600 0.743102900
0.333082340 0.176416360 0.041115490
0.083306540 0.177848620 0.714996010
0.842326640 0.595802730 0.516889410
0.613936370 0.588655950 0.209941830
0.833269850 0.177769400 0.541855500
0.583330640 0.176343710 0.215860390
0.862046690 0.589094240 0.044357280
0.591392550 0.594134800 0.742675580
0.833352200 0.176462410 0.041109330
0.583222450 0.177884130 0.715038850
0.011744690 0.593087430 0.152589700
0.932564360 0.174522300 0.602056220
0.182132840 0.173071380 0.155877520
0.261093440 0.593141760 0.106186700
0.016450850 0.622638390 0.738057960
0.932209270 0.173140230 0.101489240
0.182641640 0.174523020 0.654888090
0.939638690 0.620873340 0.519025360
0.512415330 0.592793870 0.151111340
0.432430890 0.174350580 0.601883640
0.682221070 0.172952410 0.155537980
0.762059290 0.593040540 0.104725110
0.432131820 0.172984640 0.101280370
0.682558450 0.174615080 0.654894330
0.458592550 0.726028510 0.640434050
0.470876790 0.685912310 0.633365520
0.807917340 0.672119180 0.721119730
0.390529560 0.680431920 0.385830280
0.561911710 0.681027560 0.874871630
0.144871680 0.670446820 0.537609010
0.421002490 0.793110690 0.668195530
0.578171940 0.796127920 0.567002850
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)
0.84779851 0.30665269 0.06344865
0.84807796 0.38502535 0.44466901
0.09761214 0.30668469 0.19321719
0.09802421 0.38290282 0.31810921
0.85368425 0.54056653 0.43456882
0.10332980 0.53707160 0.30858232
0.84917144 0.45788067 0.06518955
0.84411399 0.22883323 0.44196434
0.09902236 0.45810524 0.19307782
0.09418373 0.22820663 0.31429205
0.34911652 0.65722802 0.52145459
0.84759950 0.30730886 0.56420297
0.84907903 0.38301363 0.93893657
0.09768191 0.30737144 0.69309467
0.09888946 0.38528783 0.81202958
0.84979357 0.53654659 0.94911348
0.09780450 0.54002412 0.82312017
0.84970543 0.46386156 0.56293057
0.84410214 0.22809198 0.94279143
0.09873549 0.46395295 0.69293295
0.09408860 0.22885593 0.81506649
0.34753624 0.30660841 0.06346994
0.34842745 0.38476670 0.44433740
0.59767527 0.30653755 0.19296949
0.59846518 0.38275620 0.31772654
0.35533171 0.53873120 0.43295191
0.60533115 0.53687954 0.30727188
0.34860175 0.45779152 0.06557890
0.34431622 0.22873829 0.44192932
0.59944961 0.45789975 0.19249561
0.59424240 0.22803960 0.31399531
0.34777756 0.30717576 0.56426551
0.34841040 0.38297817 0.93910021
0.59772728 0.30737090 0.69324448
0.59877838 0.38516658 0.81262630
0.34741446 0.53646311 0.94995214
0.59710838 0.53887114 0.82449020
0.34919481 0.46319778 0.56368562
0.34395514 0.22805712 0.94284983
0.59958711 0.46354134 0.69257000
0.59403632 0.22885773 0.81517833
0.60367070 0.65826232 0.74052219
0.36175651 0.59305843 0.51872437
0.11163280 0.58951532 0.21285797
0.33324680 0.17760239 0.54162605
0.08312986 0.17654649 0.21605629
0.36055568 0.58861278 0.04600835
0.11163603 0.59558360 0.74310290
0.33308234 0.17641636 0.04111549
0.08330654 0.17784862 0.71499601
0.84232664 0.59580273 0.51688941
0.61393637 0.58865595 0.20994183
0.83326985 0.17776940 0.54185550
0.58333064 0.17634371 0.21586039
0.86204669 0.58909424 0.04435728
0.59139255 0.59413480 0.74267558
0.83335220 0.17646241 0.04110933
0.58322245 0.17788413 0.71503885
0.01174469 0.59308743 0.15258970
0.93256436 0.17452230 0.60205622
0.18213284 0.17307138 0.15587752
0.26109344 0.59314176 0.10618670
0.01645085 0.62263839 0.73805796
0.93220927 0.17314023 0.10148924
0.18264164 0.17452302 0.65488809
0.93963869 0.62087334 0.51902536
0.51241533 0.59279387 0.15111134
0.43243089 0.17435058 0.60188364
0.68222107 0.17295241 0.15553798
0.76205929 0.59304054 0.10472511
0.43213182 0.17298464 0.10128037
0.68255845 0.17461508 0.65489433
0.45859255 0.72602851 0.64043405
0.47087679 0.68591231 0.63336552
0.80791734 0.67211918 0.72111973
0.39052956 0.68043192 0.38583028
0.56191171 0.68102756 0.87487163
0.14487168 0.67044682 0.53760901
0.42100249 0.79311069 0.66819553
0.57817194 0.79612792 0.56700285
position of ions in cartesian coordinates (Angst):
6.49676476 7.76634736 0.68760952
6.49890622 9.75122902 4.81899368
0.74801159 7.76715780 2.09394492
0.75116932 9.69747340 3.44743222
6.54186778 13.69049605 4.70953529
0.79182659 13.60198276 3.34418683
6.50728566 11.59637742 0.70647610
6.46852992 5.79547615 4.78968246
0.75881825 11.60206493 2.09243454
0.72173934 5.77960675 3.40606466
2.67531480 16.64508828 5.65113897
6.49523973 7.78296565 6.11441428
6.50657751 9.70027980 10.17549973
0.74854624 7.78455056 7.51124714
0.75779982 9.75787664 8.80017569
6.51205311 13.58868625 10.28578955
0.74948566 13.67675887 8.92036729
6.51137768 11.74785064 6.10062495
6.46843911 5.77670310 10.21727585
0.75661993 11.75016520 7.50949454
0.72101035 5.79605105 8.83308747
2.66320496 7.76522591 0.68784024
2.67003439 9.74467840 4.81539993
4.58004536 7.76343130 2.09126054
4.58609852 9.69376007 3.44328512
2.72294243 13.64401412 4.69201242
4.63871314 13.59711861 3.32998525
2.67137007 11.59411959 0.71069559
2.63852963 5.79307168 4.78930294
4.59364231 11.59686065 2.08612497
4.55373894 5.77537652 3.40284881
2.66505422 7.77959473 6.11509204
2.66990374 9.69938173 10.17727314
4.58044392 7.78453689 7.51287067
4.58849860 9.75480584 8.80664250
2.66227175 13.58657202 10.29487833
4.57570123 13.64755827 8.93521466
2.67591475 11.73103962 6.10880762
2.63576263 5.77582023 10.21790875
4.59469598 11.73974069 7.50556116
4.55215972 5.79609664 8.83429951
4.62598894 16.67128317 8.02523151
2.77217631 15.01991641 5.62155087
0.85545331 14.93018290 2.30679716
2.55370355 4.49799365 5.86974233
0.63703243 4.47125172 2.34145819
2.76297423 14.90732499 0.49860445
0.85547806 15.08386937 8.05319933
2.55244328 4.46795602 0.44557926
0.63838635 4.50422972 7.74859766
6.45483327 15.08941910 5.60166493
4.70465580 14.90841832 2.27519420
6.38543019 4.50222338 5.87222894
4.47012103 4.46611607 2.33933517
6.60594999 14.91951854 0.48071138
4.53190025 15.04717677 8.04856836
6.38606124 4.46912229 0.44551250
4.46929196 4.50512905 7.74906193
0.09000073 15.02065087 1.65365425
7.14633395 4.41998667 6.52463979
1.39570217 4.38324038 1.68928521
2.00078514 15.02202684 1.15077288
0.12606451 15.76906439 7.99852601
7.14361286 4.38498409 1.09986528
1.39960115 4.42000491 7.09719250
7.20054525 15.72436238 5.62481277
3.92668992 15.01321611 1.63763288
3.31376115 4.41563766 6.52276950
5.22792828 4.38022733 1.68560553
5.83973655 15.01946332 1.13493325
3.31146935 4.38104359 1.09760170
5.23051366 4.42233644 7.09726013
3.51424057 18.38754325 6.94055031
3.60837593 17.37155235 6.86394682
6.19115137 17.02222478 7.81496201
2.99266707 17.23275489 4.18134306
4.30598562 17.24784019 9.48121132
1.11016617 16.97987025 5.82620862
3.22618418 20.08647996 7.24140869
4.43058939 20.16289493 6.14475731
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2358
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) : 0.2087298E+04 (-0.1160485E+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 = 21688.19033897
-Hartree energ DENC = -35874.40199542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60678511
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00235997
eigenvalues EBANDS = -536.18704874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.29779278 eV
energy without entropy = 2087.29543281 energy(sigma->0) = 2087.29700613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228066E+04 (-0.2140735E+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 = 21688.19033897
-Hartree energ DENC = -35874.40199542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60678511
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660478
eigenvalues EBANDS = -2764.25740107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.76831474 eV
energy without entropy = -140.77491951 energy(sigma->0) = -140.77051633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3209313E+03 (-0.3172265E+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 = 21688.19033897
-Hartree energ DENC = -35874.40199542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60678511
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00614900
eigenvalues EBANDS = -3085.17595401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.69962145 eV
energy without entropy = -461.69347245 energy(sigma->0) = -461.69757179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1366920E+02 (-0.1344065E+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 = 21688.19033897
-Hartree energ DENC = -35874.40199542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60678511
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01440274
eigenvalues EBANDS = -3098.83690152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36882271 eV
energy without entropy = -475.35441997 energy(sigma->0) = -475.36402180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4925097E+00 (-0.4921879E+00)
number of electron 325.9999772 magnetization
augmentation part 12.3588775 magnetization
Broyden mixing:
rms(total) = 0.43362E+01 rms(broyden)= 0.43331E+01
rms(prec ) = 0.45443E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -35874.40199542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60678511
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01681635
eigenvalues EBANDS = -3099.32699764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.86133243 eV
energy without entropy = -475.84451609 energy(sigma->0) = -475.85572698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1790424E+02 (-0.2056540E+02)
number of electron 325.9999804 magnetization
augmentation part 7.8782677 magnetization
Broyden mixing:
rms(total) = 0.41097E+01 rms(broyden)= 0.41078E+01
rms(prec ) = 0.45061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36257.73689902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.00313143
PAW double counting = 19934.39471949 -19266.04387498
entropy T*S EENTRO = 0.03437392
eigenvalues EBANDS = -2718.68076114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.95709712 eV
energy without entropy = -457.99147105 energy(sigma->0) = -457.96855510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.7761184E+01 (-0.4216355E+01)
number of electron 325.9999805 magnetization
augmentation part 9.4148950 magnetization
Broyden mixing:
rms(total) = 0.20007E+01 rms(broyden)= 0.19982E+01
rms(prec ) = 0.20989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
1.1519 0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36299.55905328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37718012
PAW double counting = 23550.47665447 -22880.06477552
entropy T*S EENTRO = -0.02935644
eigenvalues EBANDS = -2669.46877530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.19591276 eV
energy without entropy = -450.16655633 energy(sigma->0) = -450.18612728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4560034E+01 (-0.8054868E+00)
number of electron 325.9999803 magnetization
augmentation part 9.5126199 magnetization
Broyden mixing:
rms(total) = 0.11443E+01 rms(broyden)= 0.11441E+01
rms(prec ) = 0.12443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
0.4252 0.9362 1.9940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36343.25712956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.92073091
PAW double counting = 28967.64980779 -28298.00886181
entropy T*S EENTRO = -0.02039129
eigenvalues EBANDS = -2624.99224844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63587923 eV
energy without entropy = -445.61548793 energy(sigma->0) = -445.62908213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.7533277E+00 (-0.2267286E+01)
number of electron 325.9999788 magnetization
augmentation part 8.8847282 magnetization
Broyden mixing:
rms(total) = 0.99591E+00 rms(broyden)= 0.98821E+00
rms(prec ) = 0.10354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9176
1.9982 0.9657 0.3928 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36379.28846370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33555730
PAW double counting = 34649.24833617 -33980.69032776
entropy T*S EENTRO = 0.02928935
eigenvalues EBANDS = -2595.09581149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.38920696 eV
energy without entropy = -446.41849630 energy(sigma->0) = -446.39897007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5192911E+00 (-0.1549259E+00)
number of electron 325.9999790 magnetization
augmentation part 8.8815874 magnetization
Broyden mixing:
rms(total) = 0.86688E+00 rms(broyden)= 0.86658E+00
rms(prec ) = 0.90743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
1.8003 0.9567 0.4360 0.8230 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36379.52946191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46990945
PAW double counting = 34785.57614912 -34116.81729540
entropy T*S EENTRO = 0.03171253
eigenvalues EBANDS = -2594.67314279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86991581 eV
energy without entropy = -445.90162834 energy(sigma->0) = -445.88048666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.9374505E+00 (-0.8966875E-01)
number of electron 325.9999791 magnetization
augmentation part 8.9455453 magnetization
Broyden mixing:
rms(total) = 0.59224E+00 rms(broyden)= 0.59214E+00
rms(prec ) = 0.63224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
1.9595 1.9595 1.1982 0.4450 0.8781 0.6376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36373.13241112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.84830404
PAW double counting = 34014.26569067 -33344.86861991
entropy T*S EENTRO = 0.00333519
eigenvalues EBANDS = -2600.12097736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93246531 eV
energy without entropy = -444.93580050 energy(sigma->0) = -444.93357704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1526028E+00 (-0.4285055E+00)
number of electron 325.9999808 magnetization
augmentation part 9.7342651 magnetization
Broyden mixing:
rms(total) = 0.14248E+01 rms(broyden)= 0.14142E+01
rms(prec ) = 0.15518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
2.3142 1.1250 1.1250 0.8449 0.8449 0.4257 0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36383.25623428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98377175
PAW double counting = 33913.66209228 -33243.74225317
entropy T*S EENTRO = 0.01856137
eigenvalues EBANDS = -2590.82321924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08506812 eV
energy without entropy = -445.10362950 energy(sigma->0) = -445.09125525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7405569E+00 (-0.5386646E+00)
number of electron 325.9999791 magnetization
augmentation part 8.9990885 magnetization
Broyden mixing:
rms(total) = 0.35502E+00 rms(broyden)= 0.32515E+00
rms(prec ) = 0.36777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0156
2.3748 1.2084 1.2084 0.8538 0.8538 0.9212 0.4374 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36381.59243922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83407356
PAW double counting = 34540.92219743 -33871.26445900
entropy T*S EENTRO = 0.01719855
eigenvalues EBANDS = -2592.33329577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34451127 eV
energy without entropy = -444.36170982 energy(sigma->0) = -444.35024412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6498371E-01 (-0.1608959E-01)
number of electron 325.9999792 magnetization
augmentation part 9.0101782 magnetization
Broyden mixing:
rms(total) = 0.25957E+00 rms(broyden)= 0.25870E+00
rms(prec ) = 0.29320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
2.3350 1.1700 1.1700 0.9726 0.9726 0.8181 0.4297 0.6098 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36386.46335125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83196134
PAW double counting = 34664.36613999 -33994.73956693
entropy T*S EENTRO = -0.00352445
eigenvalues EBANDS = -2587.47336686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40949498 eV
energy without entropy = -444.40597054 energy(sigma->0) = -444.40832017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4315415E-01 (-0.1854790E-02)
number of electron 325.9999793 magnetization
augmentation part 9.0582075 magnetization
Broyden mixing:
rms(total) = 0.18220E+00 rms(broyden)= 0.18214E+00
rms(prec ) = 0.20709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9914
2.3712 1.2586 1.2586 1.0965 1.0965 0.7459 0.7459 0.4355 0.6227 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36388.76107611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86797380
PAW double counting = 34690.03783385 -34020.40316873
entropy T*S EENTRO = -0.02070698
eigenvalues EBANDS = -2585.15940986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36634084 eV
energy without entropy = -444.34563386 energy(sigma->0) = -444.35943851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1674789E-01 (-0.8325413E-03)
number of electron 325.9999794 magnetization
augmentation part 9.1151022 magnetization
Broyden mixing:
rms(total) = 0.65059E-01 rms(broyden)= 0.63505E-01
rms(prec ) = 0.73769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
2.3494 1.6456 1.6456 1.0570 1.0570 0.8281 0.8281 0.4346 0.7262 0.7262
0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36391.83236014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92015149
PAW double counting = 34715.61554963 -34045.97800257
entropy T*S EENTRO = -0.02851913
eigenvalues EBANDS = -2582.11862541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34959295 eV
energy without entropy = -444.32107382 energy(sigma->0) = -444.34008657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8881727E-02 (-0.9436300E-03)
number of electron 325.9999794 magnetization
augmentation part 9.1202406 magnetization
Broyden mixing:
rms(total) = 0.47726E-01 rms(broyden)= 0.47488E-01
rms(prec ) = 0.54896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
2.5972 2.1544 1.4646 1.4646 0.9111 0.9111 0.4347 0.7373 0.7373 0.8544
0.7159 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36395.12827280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00063420
PAW double counting = 34763.04148992 -34093.41960387
entropy T*S EENTRO = -0.02526039
eigenvalues EBANDS = -2578.89967492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35847468 eV
energy without entropy = -444.33321429 energy(sigma->0) = -444.35005455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6029161E-02 (-0.3075954E-02)
number of electron 325.9999795 magnetization
augmentation part 9.1531395 magnetization
Broyden mixing:
rms(total) = 0.45085E-01 rms(broyden)= 0.43825E-01
rms(prec ) = 0.48060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.5348 2.5348 1.3231 1.3231 0.9642 0.9642 0.9757 0.9757 0.6838 0.6838
0.4350 0.5499 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36400.00154308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10615700
PAW double counting = 34828.63777605 -34159.03072337
entropy T*S EENTRO = -0.01911413
eigenvalues EBANDS = -2574.12926950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36450384 eV
energy without entropy = -444.34538971 energy(sigma->0) = -444.35813246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2060002E-02 (-0.2542473E-03)
number of electron 325.9999795 magnetization
augmentation part 9.1487428 magnetization
Broyden mixing:
rms(total) = 0.24325E-01 rms(broyden)= 0.24322E-01
rms(prec ) = 0.27087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0498
2.5798 2.1610 1.3265 1.3265 1.0422 1.0422 0.8918 0.8918 0.6535 0.6535
0.4348 0.7054 0.7054 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36400.88079269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11314889
PAW double counting = 34826.11401156 -34156.51395919
entropy T*S EENTRO = -0.01902301
eigenvalues EBANDS = -2573.25216258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36656384 eV
energy without entropy = -444.34754083 energy(sigma->0) = -444.36022284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2923117E-04 (-0.3602371E-04)
number of electron 325.9999795 magnetization
augmentation part 9.1421981 magnetization
Broyden mixing:
rms(total) = 0.10059E-01 rms(broyden)= 0.99703E-02
rms(prec ) = 0.11344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
2.7731 2.3665 1.3275 1.3275 1.2949 1.2949 0.9937 0.9937 0.9821 0.9821
0.6924 0.6924 0.4348 0.6037 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36401.40311081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13598318
PAW double counting = 34835.41742443 -34165.82341912
entropy T*S EENTRO = -0.01963577
eigenvalues EBANDS = -2572.74604816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36659307 eV
energy without entropy = -444.34695730 energy(sigma->0) = -444.36004781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1802031E-02 (-0.5408300E-04)
number of electron 325.9999795 magnetization
augmentation part 9.1452289 magnetization
Broyden mixing:
rms(total) = 0.15934E-01 rms(broyden)= 0.15923E-01
rms(prec ) = 0.18050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.6109 2.6109 1.9586 1.9586 1.1957 1.1957 0.9415 0.9415 0.9654 0.8607
0.8607 0.6689 0.6689 0.4348 0.6083 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36402.74267329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15193118
PAW double counting = 34822.42887347 -34152.82990729
entropy T*S EENTRO = -0.01918582
eigenvalues EBANDS = -2571.42964654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36839510 eV
energy without entropy = -444.34920928 energy(sigma->0) = -444.36199983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1467811E-03 (-0.1407604E-04)
number of electron 325.9999795 magnetization
augmentation part 9.1427528 magnetization
Broyden mixing:
rms(total) = 0.10109E-01 rms(broyden)= 0.10087E-01
rms(prec ) = 0.11323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
3.0210 2.5152 2.0118 2.0118 1.2195 1.2195 0.9573 0.9573 1.0002 0.8897
0.8897 0.6893 0.6893 0.4348 0.7596 0.6110 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36402.83872675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14563253
PAW double counting = 34808.20368141 -34138.60141651
entropy T*S EENTRO = -0.01952061
eigenvalues EBANDS = -2571.33040514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36854188 eV
energy without entropy = -444.34902128 energy(sigma->0) = -444.36203501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6720332E-03 (-0.1732814E-04)
number of electron 325.9999795 magnetization
augmentation part 9.1427593 magnetization
Broyden mixing:
rms(total) = 0.83274E-02 rms(broyden)= 0.83215E-02
rms(prec ) = 0.92694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
2.7616 2.5980 1.9860 1.9860 1.2198 1.2198 0.9705 0.9705 1.0424 0.8735
0.8735 0.2830 0.4348 0.7868 0.7868 0.6841 0.6841 0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36403.34077904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15022027
PAW double counting = 34805.14099182 -34135.53863434
entropy T*S EENTRO = -0.01963075
eigenvalues EBANDS = -2570.83359506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36921392 eV
energy without entropy = -444.34958317 energy(sigma->0) = -444.36267033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1473176E-03 (-0.3648756E-05)
number of electron 325.9999795 magnetization
augmentation part 9.1398762 magnetization
Broyden mixing:
rms(total) = 0.24584E-02 rms(broyden)= 0.23665E-02
rms(prec ) = 0.28125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
3.0828 2.4784 2.0357 2.0357 1.3657 1.3657 0.9529 0.9529 0.9070 0.9070
0.9557 0.9557 0.9119 0.9119 0.2830 0.4348 0.6873 0.6873 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36403.45219788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15325579
PAW double counting = 34807.14006755 -34137.53948718
entropy T*S EENTRO = -0.02003010
eigenvalues EBANDS = -2570.72318260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36936123 eV
energy without entropy = -444.34933113 energy(sigma->0) = -444.36268453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5168278E-03 (-0.3069647E-05)
number of electron 325.9999795 magnetization
augmentation part 9.1385207 magnetization
Broyden mixing:
rms(total) = 0.14440E-02 rms(broyden)= 0.13819E-02
rms(prec ) = 0.16776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
4.2926 2.6108 2.1855 2.0161 2.0161 1.2444 1.2444 0.9735 0.9735 0.9221
0.9221 1.0434 0.2830 0.4348 0.8636 0.8636 0.6807 0.6807 0.6080 0.7256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36403.87295310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15666912
PAW double counting = 34807.37120130 -34137.77002482
entropy T*S EENTRO = -0.02025100
eigenvalues EBANDS = -2570.30673274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36987806 eV
energy without entropy = -444.34962707 energy(sigma->0) = -444.36312773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3974781E-03 (-0.6056381E-05)
number of electron 325.9999795 magnetization
augmentation part 9.1370825 magnetization
Broyden mixing:
rms(total) = 0.36760E-02 rms(broyden)= 0.36604E-02
rms(prec ) = 0.40500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
4.3999 2.1368 2.1368 2.4489 2.2886 1.3046 1.3046 0.9694 0.9694 0.9768
0.9768 1.0225 0.8889 0.8889 0.2830 0.4348 0.6854 0.6854 0.7544 0.7544
0.6075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36404.37094658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16097754
PAW double counting = 34809.01869140 -34139.41780594
entropy T*S EENTRO = -0.02047202
eigenvalues EBANDS = -2569.81293311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37027554 eV
energy without entropy = -444.34980352 energy(sigma->0) = -444.36345153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2794939E-04 (-0.1201130E-05)
number of electron 325.9999795 magnetization
augmentation part 9.1388836 magnetization
Broyden mixing:
rms(total) = 0.73499E-03 rms(broyden)= 0.65624E-03
rms(prec ) = 0.75956E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
4.9182 2.7953 2.5456 2.0583 2.0583 1.3038 1.3038 1.1200 1.1200 0.9822
0.9822 0.8986 0.8986 0.2830 0.4348 0.6842 0.6842 0.8494 0.8494 0.8632
0.8632 0.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36404.43665671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15930201
PAW double counting = 34808.29495110 -34138.69351883
entropy T*S EENTRO = -0.02019668
eigenvalues EBANDS = -2569.74639756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37030349 eV
energy without entropy = -444.35010681 energy(sigma->0) = -444.36357126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4156398E-04 (-0.8626736E-06)
number of electron 325.9999795 magnetization
augmentation part 9.1386792 magnetization
Broyden mixing:
rms(total) = 0.67110E-03 rms(broyden)= 0.66987E-03
rms(prec ) = 0.72185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
5.4788 2.6107 2.6107 2.0663 2.0663 1.4583 1.4583 1.1804 1.1804 0.9689
0.9689 0.9219 0.9219 0.2830 0.4348 1.0095 0.8983 0.8983 0.6851 0.6851
0.7768 0.7768 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36404.49713255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15958729
PAW double counting = 34808.24345961 -34138.64206149
entropy T*S EENTRO = -0.02026824
eigenvalues EBANDS = -2569.68614285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37034505 eV
energy without entropy = -444.35007681 energy(sigma->0) = -444.36358897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2225420E-04 (-0.3298566E-06)
number of electron 325.9999795 magnetization
augmentation part 9.1387717 magnetization
Broyden mixing:
rms(total) = 0.42848E-03 rms(broyden)= 0.42801E-03
rms(prec ) = 0.46115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
6.6344 2.7541 2.7541 1.8757 1.8757 1.8923 1.4100 1.4100 0.9738 0.9738
1.1128 1.1128 0.2830 0.9268 0.9268 0.4348 0.9867 0.9867 0.6846 0.6846
0.6084 0.8485 0.8485 0.8156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36404.53810683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15956207
PAW double counting = 34808.37699593 -34138.77575432
entropy T*S EENTRO = -0.02025289
eigenvalues EBANDS = -2569.64502444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37036731 eV
energy without entropy = -444.35011441 energy(sigma->0) = -444.36361634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2126873E-04 (-0.3421959E-06)
number of electron 325.9999795 magnetization
augmentation part 9.1391038 magnetization
Broyden mixing:
rms(total) = 0.57843E-03 rms(broyden)= 0.57468E-03
rms(prec ) = 0.63987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
6.7680 2.7573 2.7573 2.0885 2.0885 1.6833 1.3246 1.3246 1.1672 1.1672
0.9726 0.9726 0.2830 0.9427 0.9427 0.4348 0.9041 0.9041 0.9167 0.9167
0.6852 0.6852 0.6086 0.7321 0.7321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36404.57213823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15916377
PAW double counting = 34807.89452093 -34138.29301805
entropy T*S EENTRO = -0.02020217
eigenvalues EBANDS = -2569.61092801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37038858 eV
energy without entropy = -444.35018640 energy(sigma->0) = -444.36365452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3953701E-05 (-0.5824318E-07)
number of electron 325.9999795 magnetization
augmentation part 9.1391038 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.19033897
-Hartree energ DENC = -36404.57690286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15911214
PAW double counting = 34807.84407767 -34138.24249246
entropy T*S EENTRO = -0.02020889
eigenvalues EBANDS = -2569.60619131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37039253 eV
energy without entropy = -444.35018364 energy(sigma->0) = -444.36365623
--------------------------------------------------------------------------------------------------------
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 -89.5951 2 -89.6446 3 -89.5964 4 -89.6097 5 -89.7403
6 -89.7593 7 -89.4687 8 -89.9395 9 -89.4775 10 -89.9318
11 -90.5573 12 -89.5696 13 -89.6114 14 -89.5699 15 -89.6464
16 -89.7252 17 -89.7174 18 -89.5850 19 -89.9302 20 -89.5831
21 -89.9380 22 -89.5932 23 -89.6521 24 -89.5943 25 -89.6054
26 -89.8987 27 -89.7170 28 -89.4477 29 -89.9417 30 -89.4530
31 -89.9329 32 -89.5728 33 -89.6089 34 -89.5743 35 -89.6573
36 -89.6886 37 -89.8840 38 -89.6172 39 -89.9294 40 -89.6173
41 -89.9398 42 -90.5571 43 -76.5836 44 -76.5929 45 -76.7295
46 -76.7346 47 -76.5126 48 -76.2842 49 -76.7336 50 -76.7292
51 -76.3197 52 -76.5437 53 -76.7275 54 -76.7318 55 -76.5423
56 -76.5688 57 -76.7337 58 -76.7280 59 -39.8009 60 -40.0324
61 -40.0679 62 -39.7337 63 -39.9514 64 -40.0642 65 -40.0375
66 -40.2013 67 -39.7137 68 -40.0387 69 -40.0632 70 -39.7020
71 -40.0667 72 -40.0338 73 -38.7839 74 -68.4724 75 -80.9069
76 -80.4582 77 -80.5794 78 -80.9214 79 -79.9740 80 -79.7287
E-fermi : -0.5594 XC(G=0): -5.5694 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2128 2.00000
2 -25.1909 2.00000
3 -24.6047 2.00000
4 -24.4716 2.00000
5 -24.1403 2.00000
6 -21.4697 2.00000
7 -21.4266 2.00000
8 -21.3520 2.00000
9 -20.9376 2.00000
10 -20.9371 2.00000
11 -20.9332 2.00000
12 -20.9324 2.00000
13 -20.9315 2.00000
14 -20.7894 2.00000
15 -20.7401 2.00000
16 -20.6960 2.00000
17 -20.5901 2.00000
18 -20.5729 2.00000
19 -20.4957 2.00000
20 -20.4343 2.00000
21 -20.4296 2.00000
22 -20.2014 2.00000
23 -16.5264 2.00000
24 -12.1237 2.00000
25 -11.4549 2.00000
26 -11.1331 2.00000
27 -11.0479 2.00000
28 -10.7408 2.00000
29 -10.7327 2.00000
30 -10.4981 2.00000
31 -10.4224 2.00000
32 -10.2360 2.00000
33 -10.2007 2.00000
34 -10.0965 2.00000
35 -10.0750 2.00000
36 -9.9910 2.00000
37 -9.9826 2.00000
38 -9.8465 2.00000
39 -9.8084 2.00000
40 -9.7955 2.00000
41 -9.5138 2.00000
42 -9.4839 2.00000
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44 -9.3824 2.00000
45 -9.2428 2.00000
46 -9.1328 2.00000
47 -9.0613 2.00000
48 -8.9135 2.00000
49 -8.8464 2.00000
50 -8.6795 2.00000
51 -8.6317 2.00000
52 -8.4975 2.00000
53 -8.4495 2.00000
54 -8.2475 2.00000
55 -8.1539 2.00000
56 -8.0125 2.00000
57 -7.9262 2.00000
58 -7.7737 2.00000
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60 -7.5648 2.00000
61 -7.5190 2.00000
62 -7.4498 2.00000
63 -7.3871 2.00000
64 -7.3643 2.00000
65 -7.1268 2.00000
66 -7.0577 2.00000
67 -6.9654 2.00000
68 -6.8821 2.00000
69 -6.8363 2.00000
70 -6.7978 2.00000
71 -6.7314 2.00000
72 -6.6731 2.00000
73 -6.6035 2.00000
74 -6.5918 2.00000
75 -6.5426 2.00000
76 -6.5206 2.00000
77 -6.4476 2.00000
78 -6.3410 2.00000
79 -6.1710 2.00000
80 -6.0948 2.00000
81 -6.0383 2.00000
82 -5.9181 2.00000
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84 -5.7443 2.00000
85 -5.5957 2.00000
86 -5.5684 2.00000
87 -5.5077 2.00000
88 -5.4763 2.00000
89 -5.4494 2.00000
90 -5.4373 2.00000
91 -5.3293 2.00000
92 -5.2220 2.00000
93 -5.1916 2.00000
94 -5.1280 2.00000
95 -5.0119 2.00000
96 -4.9051 2.00000
97 -4.8747 2.00000
98 -4.7959 2.00000
99 -4.7611 2.00000
100 -4.7568 2.00000
101 -4.7485 2.00000
102 -4.7010 2.00000
103 -4.5855 2.00000
104 -4.5541 2.00000
105 -4.4909 2.00000
106 -4.4526 2.00000
107 -4.4221 2.00000
108 -4.4122 2.00000
109 -4.4059 2.00000
110 -4.3832 2.00000
111 -4.3359 2.00000
112 -4.3078 2.00000
113 -4.2814 2.00000
114 -4.2700 2.00000
115 -4.2142 2.00000
116 -4.1848 2.00000
117 -4.1600 2.00000
118 -4.1445 2.00000
119 -4.0750 2.00000
120 -3.9724 2.00000
121 -3.9352 2.00000
122 -3.9004 2.00000
123 -3.8571 2.00000
124 -3.8508 2.00000
125 -3.7653 2.00000
126 -3.5430 2.00000
127 -3.4977 2.00000
128 -3.4817 2.00000
129 -3.4705 2.00000
130 -3.3813 2.00000
131 -3.3169 2.00000
132 -3.2831 2.00000
133 -3.2387 2.00000
134 -3.2234 2.00000
135 -3.2041 2.00000
136 -2.9592 2.00000
137 -2.9179 2.00000
138 -2.5564 2.00000
139 -2.4312 2.00000
140 -2.4031 2.00000
141 -2.3206 2.00000
142 -2.3044 2.00000
143 -2.2277 2.00000
144 -2.1675 2.00000
145 -2.0965 2.00000
146 -2.0941 2.00000
147 -2.0770 2.00000
148 -2.0577 2.00000
149 -2.0112 2.00000
150 -2.0013 2.00000
151 -1.9812 2.00000
152 -1.9216 2.00000
153 -1.8716 2.00000
154 -1.8423 2.00000
155 -1.7244 2.00000
156 -1.7063 2.00000
157 -1.5643 2.00000
158 -1.5417 2.00000
159 -1.4263 2.00000
160 -1.2099 2.00004
161 -1.0208 2.00524
162 -0.7544 2.04465
163 -0.4856 0.42036
164 -0.4393 0.15953
165 0.5398 -0.00000
166 0.8671 -0.00000
167 0.8735 -0.00000
168 0.9359 -0.00000
169 0.9401 -0.00000
170 0.9454 -0.00000
171 1.1138 -0.00000
172 1.1437 -0.00000
173 1.1724 -0.00000
174 1.2304 -0.00000
175 1.2820 -0.00000
176 1.4467 -0.00000
177 1.4611 -0.00000
178 1.6086 -0.00000
179 1.7591 -0.00000
180 1.8006 -0.00000
181 1.9280 -0.00000
182 1.9305 -0.00000
183 2.3028 -0.00000
184 2.3094 -0.00000
185 2.3824 -0.00000
186 2.4620 -0.00000
187 2.4653 -0.00000
188 2.5013 -0.00000
189 2.6283 -0.00000
190 2.6770 -0.00000
191 2.6882 -0.00000
192 2.7168 -0.00000
193 2.7537 -0.00000
194 2.7626 -0.00000
195 2.7727 -0.00000
196 3.0457 -0.00000
197 3.0539 -0.00000
198 3.1262 -0.00000
199 3.2151 -0.00000
200 3.3943 -0.00000
201 3.4130 -0.00000
202 3.4176 -0.00000
203 3.4355 -0.00000
204 3.4437 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2056 2.00000
2 -25.1967 2.00000
3 -24.6042 2.00000
4 -24.4711 2.00000
5 -24.1395 2.00000
6 -21.3119 2.00000
7 -21.3105 2.00000
8 -21.2791 2.00000
9 -21.2776 2.00000
10 -21.1887 2.00000
11 -21.1688 2.00000
12 -20.9328 2.00000
13 -20.6896 2.00000
14 -20.6170 2.00000
15 -20.6148 2.00000
16 -20.6047 2.00000
17 -20.5764 2.00000
18 -20.5742 2.00000
19 -20.5665 2.00000
20 -20.4363 2.00000
21 -20.3706 2.00000
22 -20.3434 2.00000
23 -16.5260 2.00000
24 -11.5997 2.00000
25 -11.5874 2.00000
26 -11.0065 2.00000
27 -10.9554 2.00000
28 -10.7862 2.00000
29 -10.7017 2.00000
30 -10.5970 2.00000
31 -10.5787 2.00000
32 -10.5458 2.00000
33 -10.4172 2.00000
34 -10.3509 2.00000
35 -10.2731 2.00000
36 -10.1347 2.00000
37 -10.0752 2.00000
38 -10.0420 2.00000
39 -10.0028 2.00000
40 -9.5893 2.00000
41 -9.5876 2.00000
42 -9.4372 2.00000
43 -9.3780 2.00000
44 -9.3087 2.00000
45 -9.2489 2.00000
46 -9.1482 2.00000
47 -9.1459 2.00000
48 -9.0936 2.00000
49 -9.0580 2.00000
50 -8.5784 2.00000
51 -8.4745 2.00000
52 -8.4164 2.00000
53 -8.2167 2.00000
54 -8.2118 2.00000
55 -8.1276 2.00000
56 -8.0596 2.00000
57 -7.9601 2.00000
58 -7.8242 2.00000
59 -7.6174 2.00000
60 -7.4378 2.00000
61 -7.3222 2.00000
62 -7.2892 2.00000
63 -7.2735 2.00000
64 -7.1897 2.00000
65 -7.1559 2.00000
66 -7.1000 2.00000
67 -6.9863 2.00000
68 -6.9035 2.00000
69 -6.8353 2.00000
70 -6.6301 2.00000
71 -6.5545 2.00000
72 -6.5206 2.00000
73 -6.4345 2.00000
74 -6.4121 2.00000
75 -6.2863 2.00000
76 -6.1552 2.00000
77 -5.9646 2.00000
78 -5.8292 2.00000
79 -5.8115 2.00000
80 -5.7495 2.00000
81 -5.7419 2.00000
82 -5.7296 2.00000
83 -5.6504 2.00000
84 -5.6328 2.00000
85 -5.5917 2.00000
86 -5.4823 2.00000
87 -5.4333 2.00000
88 -5.3966 2.00000
89 -5.2329 2.00000
90 -5.2161 2.00000
91 -5.2093 2.00000
92 -5.1803 2.00000
93 -5.1287 2.00000
94 -5.1171 2.00000
95 -5.0901 2.00000
96 -4.9709 2.00000
97 -4.9386 2.00000
98 -4.8931 2.00000
99 -4.8712 2.00000
100 -4.8143 2.00000
101 -4.7603 2.00000
102 -4.7467 2.00000
103 -4.7293 2.00000
104 -4.7014 2.00000
105 -4.6684 2.00000
106 -4.6401 2.00000
107 -4.5546 2.00000
108 -4.4928 2.00000
109 -4.4377 2.00000
110 -4.3753 2.00000
111 -4.3611 2.00000
112 -4.3185 2.00000
113 -4.3039 2.00000
114 -4.2778 2.00000
115 -4.2573 2.00000
116 -4.2080 2.00000
117 -4.1838 2.00000
118 -4.1126 2.00000
119 -4.0938 2.00000
120 -4.0530 2.00000
121 -3.9825 2.00000
122 -3.9649 2.00000
123 -3.8589 2.00000
124 -3.8192 2.00000
125 -3.7419 2.00000
126 -3.7079 2.00000
127 -3.6647 2.00000
128 -3.6464 2.00000
129 -3.5935 2.00000
130 -3.5723 2.00000
131 -3.4583 2.00000
132 -3.4154 2.00000
133 -3.2449 2.00000
134 -3.2103 2.00000
135 -3.1256 2.00000
136 -3.0987 2.00000
137 -3.0266 2.00000
138 -3.0225 2.00000
139 -2.8663 2.00000
140 -2.8537 2.00000
141 -2.8441 2.00000
142 -2.7931 2.00000
143 -2.6834 2.00000
144 -2.6349 2.00000
145 -2.5524 2.00000
146 -2.4747 2.00000
147 -2.4135 2.00000
148 -2.3035 2.00000
149 -2.1504 2.00000
150 -2.0919 2.00000
151 -2.0886 2.00000
152 -1.9945 2.00000
153 -1.9769 2.00000
154 -1.9433 2.00000
155 -1.9311 2.00000
156 -1.8025 2.00000
157 -1.7945 2.00000
158 -1.7086 2.00000
159 -1.6854 2.00000
160 -1.6333 2.00000
161 -1.6094 2.00000
162 -1.4745 2.00000
163 -1.4591 2.00000
164 -0.4842 0.41098
165 0.6088 -0.00000
166 0.6131 -0.00000
167 1.0794 -0.00000
168 1.0828 -0.00000
169 1.7843 -0.00000
170 1.7907 -0.00000
171 1.8452 -0.00000
172 1.8542 -0.00000
173 1.8685 -0.00000
174 1.8784 -0.00000
175 2.0320 -0.00000
176 2.0331 -0.00000
177 2.2277 -0.00000
178 2.2348 -0.00000
179 2.4173 -0.00000
180 2.4289 -0.00000
181 2.4961 -0.00000
182 2.5032 -0.00000
183 2.5974 -0.00000
184 2.6096 -0.00000
185 2.6224 -0.00000
186 2.6344 -0.00000
187 2.6360 -0.00000
188 2.6455 -0.00000
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190 2.8421 -0.00000
191 2.8782 -0.00000
192 2.8847 -0.00000
193 3.0531 -0.00000
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195 3.5742 -0.00000
196 3.5771 -0.00000
197 3.6451 -0.00000
198 3.6584 -0.00000
199 3.7251 -0.00000
200 3.7277 -0.00000
201 3.7427 -0.00000
202 3.7505 -0.00000
203 3.8593 -0.00000
204 3.8625 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2123 2.00000
2 -25.1901 2.00000
3 -24.6045 2.00000
4 -24.4714 2.00000
5 -24.1401 2.00000
6 -21.4526 2.00000
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8 -21.3515 2.00000
9 -20.9372 2.00000
10 -20.9367 2.00000
11 -20.9326 2.00000
12 -20.9324 2.00000
13 -20.9317 2.00000
14 -20.7893 2.00000
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16 -20.6997 2.00000
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18 -20.5695 2.00000
19 -20.4740 2.00000
20 -20.4543 2.00000
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22 -20.2033 2.00000
23 -16.5263 2.00000
24 -11.8736 2.00000
25 -11.8451 2.00000
26 -11.2401 2.00000
27 -11.2136 2.00000
28 -10.6368 2.00000
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32 -10.0966 2.00000
33 -10.0906 2.00000
34 -10.0293 2.00000
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36 -9.9258 2.00000
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60 -7.5106 2.00000
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92 -5.1937 2.00000
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95 -5.1614 2.00000
96 -5.1435 2.00000
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98 -4.9703 2.00000
99 -4.9284 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27683.80906-33064.84611 27069.16180 49.40512 -47.20740 -154.03875
Hartree 32098.33044-26802.48798 31108.63667 44.27355 -48.09456 -97.94697
E(xc) -1327.66418 -1329.25251 -1327.09363 0.02248 0.03476 -0.19549
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augment -27.51780 -17.29060 -24.96982 0.33582 0.25951 5.36870
Kinetic 4551.85055 4553.50751 4512.13595 9.95902 -0.77046 17.62437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1716492 -19.7715825 -21.1934788 -0.1476874 0.0654353 -1.6368810
in kB -2.4160266 -15.0611452 -16.1442850 -0.1125019 0.0498458 -1.2469059
external PRESSURE = -11.2071523 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.258E+02 0.616E+03 0.505E+02 -.493E+02 -.636E+03 -.566E+02 0.236E+02 0.208E+02 0.612E+01 -.104E-03 0.297E-02 -.257E-04
0.261E+02 0.619E+03 -.503E+02 -.499E+02 -.640E+03 0.569E+02 0.237E+02 0.210E+02 -.654E+01 -.122E-03 0.217E-02 -.376E-03
-.472E+02 -.451E+03 0.788E+01 0.696E+02 0.472E+03 -.144E+02 -.224E+02 -.210E+02 0.650E+01 -.274E-03 -.426E-02 0.357E-04
0.762E+01 -.205E+03 -.128E+02 -.105E+02 0.198E+03 -.381E+01 0.282E+01 0.656E+01 0.166E+02 0.308E-03 -.422E-02 0.712E-03
0.259E+02 0.619E+03 0.506E+02 -.496E+02 -.640E+03 -.571E+02 0.237E+02 0.210E+02 0.653E+01 -.134E-03 0.203E-02 0.113E-03
0.259E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.208E+02 -.606E+01 -.622E-04 0.285E-02 0.284E-03
0.404E+02 -.854E+02 0.314E+02 -.455E+02 0.863E+02 -.359E+02 0.512E+01 -.852E+00 0.450E+01 0.463E-06 -.684E-03 -.135E-04
-.411E+02 0.108E+03 -.307E+02 0.463E+02 -.108E+03 0.353E+02 -.526E+01 0.804E+00 -.466E+01 -.208E-04 0.491E-03 0.296E-05
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.851E+00 0.470E+01 -.250E-04 0.356E-03 -.245E-04
0.418E+02 -.851E+02 -.289E+02 -.469E+02 0.861E+02 0.334E+02 0.510E+01 -.102E+01 -.449E+01 0.135E-04 -.657E-03 0.182E-04
0.397E+02 -.118E+03 -.147E+02 -.443E+02 0.123E+03 0.143E+02 0.527E+01 -.527E+01 0.546E+00 -.134E-03 -.604E-03 0.317E-04
-.415E+02 0.108E+03 -.312E+02 0.467E+02 -.109E+03 0.359E+02 -.528E+01 0.823E+00 -.471E+01 -.433E-04 0.348E-03 -.416E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 -.261E-05 0.483E-03 0.306E-04
-.433E+02 -.116E+03 0.162E+02 0.493E+02 0.121E+03 -.159E+02 -.601E+01 -.543E+01 -.339E+00 0.707E-07 -.697E-03 -.123E-04
0.381E+02 -.820E+02 0.297E+02 -.433E+02 0.830E+02 -.340E+02 0.517E+01 -.951E+00 0.436E+01 0.861E-05 -.636E-03 -.109E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.526E+01 0.806E+00 -.467E+01 -.187E-04 0.490E-03 0.153E-05
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.528E+01 0.836E+00 0.470E+01 -.354E-04 0.355E-03 -.186E-04
0.346E+02 -.844E+02 -.328E+02 -.396E+02 0.853E+02 0.372E+02 0.504E+01 -.909E+00 -.442E+01 -.145E-03 -.655E-03 0.871E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.357E+02 -.530E+01 0.843E+00 -.470E+01 -.214E-04 0.348E-03 -.249E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.807E+00 0.466E+01 0.698E-05 0.483E-03 0.219E-04
0.105E+02 -.140E+03 -.807E+01 -.112E+02 0.148E+03 0.863E+01 0.639E+00 -.709E+01 -.528E+00 -.537E-05 -.154E-02 0.372E-04
0.482E+01 -.487E+03 -.306E+01 -.410E+01 0.484E+03 0.251E+01 -.587E+00 0.150E+01 0.487E+00 0.100E-04 -.426E-02 0.873E-04
-.208E+03 -.743E+03 -.508E+02 0.248E+03 0.756E+03 0.444E+02 -.407E+02 -.129E+02 0.644E+01 0.167E-03 -.479E-02 0.806E-03
-.512E+02 -.770E+03 0.320E+03 0.604E+02 0.788E+03 -.362E+03 -.920E+01 -.182E+02 0.422E+02 -.814E-04 -.417E-02 -.157E-02
0.504E+02 -.776E+03 -.324E+03 -.603E+02 0.794E+03 0.367E+03 0.988E+01 -.180E+02 -.432E+02 0.280E-03 -.392E-02 0.168E-02
0.208E+03 -.742E+03 0.535E+02 -.249E+03 0.754E+03 -.482E+02 0.411E+02 -.125E+02 -.532E+01 -.165E-03 -.487E-02 -.559E-03
0.197E+03 -.700E+03 -.191E+03 -.209E+03 0.706E+03 0.202E+03 0.121E+02 -.564E+01 -.111E+02 -.542E-02 0.177E-03 0.613E-02
-.207E+03 -.682E+03 0.206E+03 0.219E+03 0.685E+03 -.217E+03 -.122E+02 -.301E+01 0.111E+02 0.741E-02 0.127E-02 -.719E-02
-----------------------------------------------------------------------------------------------
-.806E+02 -.383E+00 0.239E+01 -.568E-13 -.909E-12 -.199E-12 0.806E+02 0.392E+00 -.242E+01 0.474E-03 -.646E-01 -.425E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49676 7.76635 0.68761 -0.000144 -0.000455 -0.005105
6.49891 9.75123 4.81899 -0.001172 -0.004075 0.010131
0.74801 7.76716 2.09394 0.002201 -0.000168 0.004424
0.75117 9.69747 3.44743 -0.003640 0.000871 -0.005602
6.54187 13.69050 4.70954 -0.004305 0.078706 0.055125
0.79183 13.60198 3.34419 -0.004131 0.022488 -0.022416
6.50729 11.59638 0.70648 -0.002600 0.001929 -0.005833
6.46853 5.79548 4.78968 0.002317 -0.006125 0.009383
0.75882 11.60206 2.09243 0.003532 -0.000632 0.000394
0.72174 5.77961 3.40606 0.001540 -0.009176 -0.011032
2.67531 16.64509 5.65114 0.050687 0.302477 -0.485741
6.49524 7.78297 6.11441 0.002942 0.000427 -0.003394
6.50658 9.70028 10.17550 -0.000579 0.000347 0.007659
0.74855 7.78455 7.51125 0.002470 -0.001008 0.008487
0.75780 9.75788 8.80018 -0.000075 -0.009023 -0.014937
6.51205 13.58869 10.28579 -0.050445 0.041626 0.044148
0.74949 13.67676 8.92037 0.011708 0.118940 -0.052389
6.51138 11.74785 6.10062 -0.000204 -0.006475 0.000616
6.46844 5.77670 10.21728 0.001185 -0.007883 0.005676
0.75662 11.75017 7.50949 -0.007557 -0.032561 0.013461
0.72101 5.79605 8.83309 0.000842 -0.005498 -0.012986
2.66320 7.76523 0.68784 0.002641 -0.001104 -0.004780
2.67003 9.74468 4.81540 -0.002896 -0.000725 0.008345
4.58005 7.76343 2.09126 -0.000970 -0.000141 0.006224
4.58610 9.69376 3.44329 0.001014 0.000519 -0.004531
2.72294 13.64401 4.69201 0.010941 0.145274 0.077539
4.63871 13.59712 3.32999 0.003684 0.017942 -0.042968
2.67137 11.59412 0.71070 0.008845 0.006228 -0.003998
2.63853 5.79307 4.78930 0.001536 -0.006395 0.008994
4.59364 11.59686 2.08612 -0.000689 -0.009270 -0.001221
4.55374 5.77538 3.40285 0.001920 -0.005484 -0.006591
2.66505 7.77959 6.11509 0.000048 0.001259 -0.004709
2.66990 9.69938 10.17727 0.000001 0.003457 0.012987
4.58044 7.78454 7.51287 0.001785 0.000491 0.004450
4.58850 9.75481 8.80664 -0.002591 -0.000974 -0.007461
2.66227 13.58657 10.29488 0.008727 0.017563 0.042333
4.57570 13.64756 8.93521 -0.017923 0.079499 -0.037089
2.67591 11.73104 6.10881 -0.000189 0.001365 0.013284
2.63576 5.77582 10.21791 -0.000128 -0.008760 0.006590
4.59470 11.73974 7.50556 0.001574 0.005039 0.005879
4.55216 5.79610 8.83430 0.000408 -0.007745 -0.010299
4.62599 16.67128 8.02523 0.044977 0.118228 0.048287
2.77218 15.01992 5.62155 0.159030 0.016734 -0.044648
0.85545 14.93018 2.30680 -0.014669 -0.021067 0.017591
2.55370 4.49799 5.86974 0.003335 0.009863 -0.007500
0.63703 4.47125 2.34146 0.000543 0.006315 0.004991
2.76297 14.90732 0.49860 0.010498 -0.037088 -0.030681
0.85548 15.08387 8.05320 -0.672034 0.749960 -0.126641
2.55244 4.46796 0.44558 0.000770 0.005598 -0.005783
0.63839 4.50423 7.74860 0.001253 0.004958 0.007297
6.45483 15.08942 5.60166 0.014452 -0.028544 -0.026993
4.70466 14.90842 2.27519 -0.021916 -0.018834 0.042427
6.38543 4.50222 5.87223 0.001456 0.007453 -0.008292
4.47012 4.46612 2.33934 0.000267 0.009682 0.007134
6.60595 14.91952 0.48071 0.017249 -0.033198 -0.035051
4.53190 15.04718 8.04857 -0.037256 -0.012068 -0.014174
6.38606 4.46912 0.44551 0.000082 0.008736 -0.006057
4.46929 4.50513 7.74906 0.001737 0.005378 0.006664
0.09000 15.02065 1.65365 0.004712 -0.002827 0.006241
7.14633 4.41999 6.52464 0.000936 -0.000962 -0.002034
1.39570 4.38324 1.68929 0.001562 0.001172 -0.000059
2.00079 15.02203 1.15077 -0.000150 -0.001035 -0.004089
0.12606 15.76906 7.99853 0.662635 -0.788316 0.152415
7.14361 4.38498 1.09987 0.002072 -0.000191 -0.002724
1.39960 4.42000 7.09719 0.001070 -0.000739 0.000472
7.20055 15.72436 5.62481 -0.017267 -0.032503 -0.038173
3.92669 15.01322 1.63763 0.005912 0.000144 0.010569
3.31376 4.41564 6.52277 0.003065 0.000274 -0.001698
5.22793 4.38023 1.68561 0.001497 0.001384 0.003424
5.83974 15.01946 1.13493 -0.009839 0.005214 -0.000168
3.31147 4.38104 1.09760 0.001153 0.000047 0.000273
5.23051 4.42234 7.09726 0.002193 -0.001556 0.001258
3.51424 18.38754 6.94055 -0.083853 0.665659 0.031303
3.60838 17.37155 6.86395 0.130854 -1.298413 -0.056121
6.19115 17.02222 7.81496 -0.014320 -0.022029 0.001278
2.99267 17.23275 4.18134 0.026411 -0.250813 0.480450
4.30599 17.24784 9.48121 0.006070 -0.014029 -0.027687
1.11017 16.97987 5.82621 -0.288183 0.060644 0.034352
3.22618 20.08648 7.24141 0.053412 0.080903 -0.054604
4.43059 20.16289 6.14476 -0.022027 0.083099 0.033706
-----------------------------------------------------------------------------------
total drift: -0.009338 -0.055440 -0.024842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3703925300 eV
energy without entropy= -444.3501836433 energy(sigma->0) = -444.36365623
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.162 1.791
6 0.709 0.928 0.151 1.787
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.627 0.947 0.475 2.049
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.790
17 0.705 0.926 0.164 1.795
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.726 0.920 0.056 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.915 0.162 1.782
27 0.709 0.929 0.151 1.789
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.151 1.790
37 0.704 0.915 0.163 1.783
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.950 0.480 2.058
43 1.235 2.972 0.005 4.213
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.243 2.932 0.009 4.184
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.939 0.010 4.194
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.932 0.009 4.189
56 1.235 2.975 0.005 4.215
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 0.137 0.006 0.000 0.143
63 0.140 0.005 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.149 0.005 0.000 0.154
74 0.959 2.267 0.008 3.234
75 1.472 3.753 0.005 5.230
76 1.474 3.743 0.005 5.223
77 1.474 3.750 0.006 5.230
78 1.471 3.758 0.005 5.235
79 1.503 3.557 0.004 5.064
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.81 110.36 4.98 177.16
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 836.106
User time (sec): 834.278
System time (sec): 1.828
Elapsed time (sec): 836.487
Maximum memory used (kb): 1590480.
Average memory used (kb): N/A
Minor page faults: 180145
Major page faults: 0
Voluntary context switches: 10830