./iterations/neb0_image08_iter69_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 23:37:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.319- 9 2.33 23 2.35 2 2.35 3 2.36
5 0.861 0.542 0.439- 51 1.64 6 2.37 18 2.37 27 2.39
6 0.106 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.39
7 0.852 0.459 0.065- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.355 0.662 0.517- 76 1.62 43 1.70 80 1.72 74 1.74 78 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.851 0.384 0.938- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.103 0.543 0.824- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.350 0.386 0.445- 4 2.35 32 2.35 25 2.35 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.358 0.543 0.436- 43 1.61 27 2.38 6 2.39 38 2.39
27 0.611 0.539 0.307- 52 1.67 30 2.37 26 2.38 5 2.39
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.536 0.954- 47 1.67 28 2.34 37 2.37 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.37 40 2.39 16 2.39
38 0.350 0.465 0.562- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.587 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.363 0.595 0.518- 26 1.61 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.179 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.67
48 0.129 0.603 0.776- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.871 0.591 0.536- 66 0.99 5 1.64
52 0.617 0.591 0.211- 67 1.01 27 1.67
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.593 0.596 0.747- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.623 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.624 0.520- 51 0.99
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.106- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.429 0.754 0.662- 79 1.00
74 0.435 0.688 0.654- 42 1.69 11 1.74
75 0.781 0.681 0.716- 42 1.60
76 0.275 0.682 0.385- 11 1.62
77 0.552 0.678 0.889- 42 1.60
78 0.140 0.662 0.573- 11 1.76
79 0.436 0.794 0.660- 73 1.00
80 0.562 0.674 0.464- 11 1.72
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)
0.849484920 0.307667530 0.062991950
0.849726790 0.385225430 0.444692080
0.099573900 0.307459950 0.193078230
0.099943810 0.383517310 0.318724040
0.860556210 0.541664440 0.439047250
0.106333050 0.538443680 0.306125330
0.851882700 0.458640560 0.065443230
0.845569600 0.229685670 0.442253620
0.100943990 0.458790600 0.194519440
0.095497790 0.228952230 0.313872240
0.354576830 0.662293070 0.516503560
0.849690100 0.307958390 0.565026340
0.850597970 0.384144930 0.938330790
0.099975320 0.309244200 0.693997230
0.100405820 0.387818000 0.811725870
0.850541790 0.537606220 0.951009010
0.102730940 0.543088870 0.823764110
0.850831120 0.464100840 0.561855260
0.845684830 0.228969210 0.942664930
0.100424220 0.466859470 0.692223520
0.095920560 0.230212870 0.814725110
0.349210190 0.307480630 0.062851520
0.349618350 0.386206440 0.444884550
0.599064210 0.307827870 0.193117430
0.599615250 0.383943550 0.318750850
0.358078000 0.542596830 0.435538070
0.610733210 0.539290150 0.307388800
0.352093570 0.458124090 0.068004670
0.345442130 0.229980550 0.442098570
0.603711890 0.459297910 0.194601060
0.595489540 0.229233550 0.313900770
0.349202090 0.308549120 0.564132860
0.349772590 0.384085440 0.939185630
0.598932770 0.308442530 0.693524830
0.599765780 0.386552160 0.812388100
0.351734850 0.536499020 0.953982430
0.598557760 0.540946590 0.821870440
0.350197890 0.465232160 0.561817330
0.345754160 0.228880420 0.942763960
0.600063980 0.464913780 0.691897570
0.595532370 0.229652440 0.814565540
0.587173950 0.661971810 0.748018410
0.362682730 0.595249250 0.518086360
0.111542850 0.589731820 0.209013630
0.334617660 0.178603790 0.540814230
0.084404510 0.177260240 0.216012080
0.364317300 0.588734850 0.047854880
0.129086490 0.603025630 0.775848610
0.334438710 0.177373160 0.041085660
0.084641010 0.179499710 0.714148010
0.870806490 0.591239220 0.535761790
0.616651370 0.590743080 0.210635740
0.834407150 0.178277660 0.540931840
0.584638420 0.177591980 0.215844610
0.860769120 0.589857140 0.045132810
0.593078200 0.596443990 0.746561910
0.834588750 0.177380730 0.040834360
0.584673740 0.178748670 0.714506050
0.010850560 0.593597080 0.149230470
0.933578000 0.175043810 0.601179410
0.183343170 0.173671870 0.155796740
0.263081110 0.594317900 0.106367060
0.090973380 0.623409750 0.702783610
0.933551080 0.173772470 0.101016050
0.184138540 0.175733070 0.654312770
0.939851500 0.623509890 0.519912710
0.514042090 0.595043790 0.152646800
0.433905260 0.174850860 0.600738860
0.683632120 0.174015030 0.155661480
0.760812510 0.594771570 0.105602390
0.433492200 0.173872610 0.101235690
0.683996140 0.175240550 0.654419960
0.429457380 0.754200740 0.662074180
0.434513140 0.688095170 0.653922400
0.780887080 0.680715400 0.715763210
0.275250150 0.681856720 0.385294710
0.552404470 0.677854950 0.888646960
0.139950960 0.661600570 0.573086700
0.435918230 0.793717550 0.659616900
0.562432380 0.673731530 0.464013120
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)
0.84948492 0.30766753 0.06299195
0.84972679 0.38522543 0.44469208
0.09957390 0.30745995 0.19307823
0.09994381 0.38351731 0.31872404
0.86055621 0.54166444 0.43904725
0.10633305 0.53844368 0.30612533
0.85188270 0.45864056 0.06544323
0.84556960 0.22968567 0.44225362
0.10094399 0.45879060 0.19451944
0.09549779 0.22895223 0.31387224
0.35457683 0.66229307 0.51650356
0.84969010 0.30795839 0.56502634
0.85059797 0.38414493 0.93833079
0.09997532 0.30924420 0.69399723
0.10040582 0.38781800 0.81172587
0.85054179 0.53760622 0.95100901
0.10273094 0.54308887 0.82376411
0.85083112 0.46410084 0.56185526
0.84568483 0.22896921 0.94266493
0.10042422 0.46685947 0.69222352
0.09592056 0.23021287 0.81472511
0.34921019 0.30748063 0.06285152
0.34961835 0.38620644 0.44488455
0.59906421 0.30782787 0.19311743
0.59961525 0.38394355 0.31875085
0.35807800 0.54259683 0.43553807
0.61073321 0.53929015 0.30738880
0.35209357 0.45812409 0.06800467
0.34544213 0.22998055 0.44209857
0.60371189 0.45929791 0.19460106
0.59548954 0.22923355 0.31390077
0.34920209 0.30854912 0.56413286
0.34977259 0.38408544 0.93918563
0.59893277 0.30844253 0.69352483
0.59976578 0.38655216 0.81238810
0.35173485 0.53649902 0.95398243
0.59855776 0.54094659 0.82187044
0.35019789 0.46523216 0.56181733
0.34575416 0.22888042 0.94276396
0.60006398 0.46491378 0.69189757
0.59553237 0.22965244 0.81456554
0.58717395 0.66197181 0.74801841
0.36268273 0.59524925 0.51808636
0.11154285 0.58973182 0.20901363
0.33461766 0.17860379 0.54081423
0.08440451 0.17726024 0.21601208
0.36431730 0.58873485 0.04785488
0.12908649 0.60302563 0.77584861
0.33443871 0.17737316 0.04108566
0.08464101 0.17949971 0.71414801
0.87080649 0.59123922 0.53576179
0.61665137 0.59074308 0.21063574
0.83440715 0.17827766 0.54093184
0.58463842 0.17759198 0.21584461
0.86076912 0.58985714 0.04513281
0.59307820 0.59644399 0.74656191
0.83458875 0.17738073 0.04083436
0.58467374 0.17874867 0.71450605
0.01085056 0.59359708 0.14923047
0.93357800 0.17504381 0.60117941
0.18334317 0.17367187 0.15579674
0.26308111 0.59431790 0.10636706
0.09097338 0.62340975 0.70278361
0.93355108 0.17377247 0.10101605
0.18413854 0.17573307 0.65431277
0.93985150 0.62350989 0.51991271
0.51404209 0.59504379 0.15264680
0.43390526 0.17485086 0.60073886
0.68363212 0.17401503 0.15566148
0.76081251 0.59477157 0.10560239
0.43349220 0.17387261 0.10123569
0.68399614 0.17524055 0.65441996
0.42945738 0.75420074 0.66207418
0.43451314 0.68809517 0.65392240
0.78088708 0.68071540 0.71576321
0.27525015 0.68185672 0.38529471
0.55240447 0.67785495 0.88864696
0.13995096 0.66160057 0.57308670
0.43591823 0.79371755 0.65961690
0.56243238 0.67373153 0.46401312
position of ions in cartesian coordinates (Angst):
6.50968789 7.79204940 0.68266014
6.51154136 9.75629629 4.81924369
0.76304475 7.78679219 2.09243898
0.76587941 9.71303610 3.45409529
6.59452829 13.71830194 4.75806920
0.81484080 13.63673233 3.31755979
6.52806232 11.61562255 0.70922530
6.47968440 5.81706522 4.79281747
0.77354389 11.61942249 2.10805775
0.73180911 5.79848997 3.40151507
2.71715771 16.77336675 5.59748337
6.51126021 7.79941578 6.12333735
6.51821730 9.72893133 10.16893474
0.76612087 7.83198046 7.52102842
0.76941984 9.82195623 8.79688430
6.51778679 13.61552265 10.30633190
0.78723747 13.75437734 8.92734584
6.52000396 11.75391069 6.08897153
6.48056742 5.79892001 10.21590494
0.76956084 11.82377631 7.50180626
0.73504884 5.83041719 8.82938785
2.67603261 7.78731593 0.68113826
2.67916038 9.78114154 4.82132954
4.59068895 7.79611020 2.09286380
4.59491162 9.72383114 3.45438584
2.74398752 13.74191584 4.72003930
4.68010966 13.65817020 3.33125235
2.69812824 11.60254233 0.73698429
2.64715759 5.82453341 4.79113715
4.62630458 11.63227073 2.10894228
4.56329589 5.80561473 3.40182426
2.67597054 7.81437672 6.11365448
2.68034233 9.72742467 10.17819886
4.58968171 7.81167720 7.51590890
4.59606515 9.78989731 8.80406106
2.69537933 13.58748148 10.33855563
4.58680797 13.70012153 8.90682364
2.68360145 11.78256273 6.08856048
2.64954870 5.79667129 10.21697815
4.59835029 11.77449938 7.49827386
4.56362410 5.81622363 8.82765854
4.49957270 16.76523045 8.10646999
2.77927403 15.07540156 5.61463659
0.85476401 14.93566602 2.26513505
2.56420859 4.52335531 5.86094442
0.64680020 4.48932829 2.34097907
2.79179990 14.91041656 0.51861578
0.98920268 15.27234771 8.40807311
2.56283728 4.49218812 0.44525598
0.64861252 4.54604556 7.73940766
6.67307721 14.97384273 5.80618982
4.72546111 14.96127739 2.28271428
6.39414543 4.51509567 5.86221899
4.48014268 4.49773000 2.33916416
6.59615984 14.93883990 0.48911600
4.54481755 15.10565978 8.09068552
6.39553705 4.49237984 0.44253258
4.48041334 4.52702457 7.74328784
0.08314893 15.03355837 1.61724940
7.15410157 4.43319454 6.51513757
1.40497705 4.39844851 1.68840978
2.01601685 15.05181400 1.15272748
0.69713811 15.78860001 7.61624871
7.15389528 4.40099633 1.09473720
1.41107205 4.45065088 7.09095761
7.20217603 15.79113618 5.63442922
3.93915594 15.07019803 1.65427306
3.32505940 4.42830785 6.51036322
5.23874130 4.40713945 1.68694393
5.83018235 15.06330374 1.14444056
3.32189408 4.40353250 1.09711749
5.24153082 4.43817722 7.09211926
3.29097485 19.10103878 7.17507003
3.32971764 17.42683589 7.08672707
5.98401578 17.23993436 7.75691201
2.10926942 17.26883966 4.17553895
4.23313069 17.16749003 9.63049815
1.07245820 16.75582836 6.21068957
3.34048499 20.10184941 7.14843985
4.30997557 17.06305948 5.02863082
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2354
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101818E+04 (-0.1160212E+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 = 23797.46518584
-Hartree energ DENC = -37974.00952529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03638246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01896752
eigenvalues EBANDS = -531.78000293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.81836050 eV
energy without entropy = 2101.79939298 energy(sigma->0) = 2101.81203799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2243909E+04 (-0.2153692E+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 = 23797.46518584
-Hartree energ DENC = -37974.00952529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03638246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02038202
eigenvalues EBANDS = -2775.69068786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.09090994 eV
energy without entropy = -142.11129196 energy(sigma->0) = -142.09770395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3241445E+03 (-0.3208456E+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 = 23797.46518584
-Hartree energ DENC = -37974.00952529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03638246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02195691
eigenvalues EBANDS = -3099.79289829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.23545929 eV
energy without entropy = -466.21350239 energy(sigma->0) = -466.22814033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1282280E+02 (-0.1277124E+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 = 23797.46518584
-Hartree energ DENC = -37974.00952529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03638246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02475041
eigenvalues EBANDS = -3112.61290785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.05826236 eV
energy without entropy = -479.03351195 energy(sigma->0) = -479.05001222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4530946E+00 (-0.4528641E+00)
number of electron 326.0000227 magnetization
augmentation part 12.2074287 magnetization
Broyden mixing:
rms(total) = 0.42734E+01 rms(broyden)= 0.42701E+01
rms(prec ) = 0.44587E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -37974.00952529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.03638246
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02484491
eigenvalues EBANDS = -3113.06590790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.51135691 eV
energy without entropy = -479.48651200 energy(sigma->0) = -479.50307527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3212935E+02 (-0.1435968E+02)
number of electron 326.0000198 magnetization
augmentation part 9.4285909 magnetization
Broyden mixing:
rms(total) = 0.27072E+01 rms(broyden)= 0.27054E+01
rms(prec ) = 0.27670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38380.15973834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32254542
PAW double counting = 19899.21963128 -19230.25127572
entropy T*S EENTRO = 0.00884203
eigenvalues EBANDS = -2694.86907181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.38200710 eV
energy without entropy = -447.39084912 energy(sigma->0) = -447.38495444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1242381E+01 (-0.6599443E+01)
number of electron 326.0000206 magnetization
augmentation part 9.1134717 magnetization
Broyden mixing:
rms(total) = 0.13677E+01 rms(broyden)= 0.13659E+01
rms(prec ) = 0.14366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
1.2019 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38433.40274615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30717094
PAW double counting = 26854.84290561 -26185.87974938
entropy T*S EENTRO = -0.01671638
eigenvalues EBANDS = -2646.82231289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.62438822 eV
energy without entropy = -448.60767184 energy(sigma->0) = -448.61881609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.2043612E+01 (-0.8484254E+00)
number of electron 326.0000197 magnetization
augmentation part 9.0143804 magnetization
Broyden mixing:
rms(total) = 0.10048E+01 rms(broyden)= 0.10023E+01
rms(prec ) = 0.10852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
1.2817 1.2817 0.4943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38441.26472931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.91340052
PAW double counting = 30819.62990174 -30150.28313286
entropy T*S EENTRO = 0.02100433
eigenvalues EBANDS = -2639.94428094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.58077648 eV
energy without entropy = -446.60178081 energy(sigma->0) = -446.58777793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1627960E+00 (-0.1991625E+01)
number of electron 326.0000211 magnetization
augmentation part 9.4161799 magnetization
Broyden mixing:
rms(total) = 0.55526E+00 rms(broyden)= 0.55104E+00
rms(prec ) = 0.64165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1384
2.2141 0.9630 0.9630 0.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38457.92085238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.22242193
PAW double counting = 32879.75985877 -32210.23531508
entropy T*S EENTRO = -0.01401638
eigenvalues EBANDS = -2624.90272943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.74357252 eV
energy without entropy = -446.72955613 energy(sigma->0) = -446.73890039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.9156706E+00 (-0.8889092E-01)
number of electron 326.0000198 magnetization
augmentation part 9.1744371 magnetization
Broyden mixing:
rms(total) = 0.35460E+00 rms(broyden)= 0.35153E+00
rms(prec ) = 0.39196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
2.2715 1.0469 1.0469 0.8014 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38488.28447894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27228721
PAW double counting = 34961.34432786 -34292.05384618
entropy T*S EENTRO = -0.03759366
eigenvalues EBANDS = -2596.41565821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82790187 eV
energy without entropy = -445.79030822 energy(sigma->0) = -445.81537065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5594518E-01 (-0.2098090E+00)
number of electron 326.0000210 magnetization
augmentation part 9.3206093 magnetization
Broyden mixing:
rms(total) = 0.38760E+00 rms(broyden)= 0.38475E+00
rms(prec ) = 0.45124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
2.2783 1.4088 0.9555 0.9555 0.4990 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38492.64658066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65722756
PAW double counting = 35031.37919413 -34362.02025153
entropy T*S EENTRO = -0.01887169
eigenvalues EBANDS = -2592.58162491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88384706 eV
energy without entropy = -445.86497537 energy(sigma->0) = -445.87755649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.6467174E-01 (-0.1667304E+00)
number of electron 326.0000198 magnetization
augmentation part 9.1340880 magnetization
Broyden mixing:
rms(total) = 0.28637E+00 rms(broyden)= 0.28314E+00
rms(prec ) = 0.32041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
2.1542 2.1542 0.9149 0.9149 0.9477 0.4915 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38491.10766353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82719541
PAW double counting = 35008.09676971 -34338.71643541
entropy T*S EENTRO = -0.04679032
eigenvalues EBANDS = -2594.21931122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81917532 eV
energy without entropy = -445.77238500 energy(sigma->0) = -445.80357854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2815184E-01 (-0.1237392E+00)
number of electron 326.0000209 magnetization
augmentation part 9.3085641 magnetization
Broyden mixing:
rms(total) = 0.33303E+00 rms(broyden)= 0.33086E+00
rms(prec ) = 0.38494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
2.4114 2.4114 0.9247 0.9247 0.8157 0.8157 0.4405 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38490.24724160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69113099
PAW double counting = 34757.30328527 -34087.80634109
entropy T*S EENTRO = -0.04234637
eigenvalues EBANDS = -2595.09287440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84732716 eV
energy without entropy = -445.80498079 energy(sigma->0) = -445.83321170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.7032443E-01 (-0.3393422E-01)
number of electron 326.0000202 magnetization
augmentation part 9.2166466 magnetization
Broyden mixing:
rms(total) = 0.31005E-01 rms(broyden)= 0.23247E-01
rms(prec ) = 0.27226E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
2.5240 2.5240 1.2660 0.8908 0.8908 0.8195 0.8195 0.4319 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38489.19092267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77960560
PAW double counting = 34680.95900149 -34011.44920746
entropy T*S EENTRO = -0.08043142
eigenvalues EBANDS = -2596.14210831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77700273 eV
energy without entropy = -445.69657131 energy(sigma->0) = -445.75019225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1494843E-01 (-0.3235404E-02)
number of electron 326.0000201 magnetization
augmentation part 9.1977235 magnetization
Broyden mixing:
rms(total) = 0.10381E+00 rms(broyden)= 0.10322E+00
rms(prec ) = 0.11837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.6736 2.5892 1.2084 0.9565 0.9565 0.7823 0.7823 0.8037 0.4403 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38488.82446517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82368897
PAW double counting = 34655.95027213 -33986.42198312
entropy T*S EENTRO = -0.07326926
eigenvalues EBANDS = -2596.59325474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79195115 eV
energy without entropy = -445.71868189 energy(sigma->0) = -445.76752807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4981797E-02 (-0.1886385E-02)
number of electron 326.0000203 magnetization
augmentation part 9.2233999 magnetization
Broyden mixing:
rms(total) = 0.11372E-01 rms(broyden)= 0.10011E-01
rms(prec ) = 0.13139E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
2.8811 2.0848 1.9452 0.9958 0.9958 0.8290 0.8290 0.9035 0.7380 0.4372
0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38488.95793140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83974930
PAW double counting = 34622.05733816 -33952.52304685
entropy T*S EENTRO = -0.08060510
eigenvalues EBANDS = -2596.46953351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78696936 eV
energy without entropy = -445.70636426 energy(sigma->0) = -445.76010099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3314704E-02 (-0.2178047E-03)
number of electron 326.0000202 magnetization
augmentation part 9.2146891 magnetization
Broyden mixing:
rms(total) = 0.25373E-01 rms(broyden)= 0.25363E-01
rms(prec ) = 0.29681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
2.9488 2.3245 2.3245 0.9309 0.9309 0.8612 0.8612 0.8704 0.8704 0.6746
0.4382 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38489.15601890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88338102
PAW double counting = 34641.33733359 -33971.81157728
entropy T*S EENTRO = -0.07975482
eigenvalues EBANDS = -2596.31070772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79028406 eV
energy without entropy = -445.71052924 energy(sigma->0) = -445.76369912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2376388E-02 (-0.2516572E-03)
number of electron 326.0000203 magnetization
augmentation part 9.2296597 magnetization
Broyden mixing:
rms(total) = 0.31987E-01 rms(broyden)= 0.31697E-01
rms(prec ) = 0.37035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
3.0215 2.4462 2.4462 1.0166 1.0166 0.9796 0.9796 0.8172 0.8172 0.7028
0.7028 0.4384 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38488.85968896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87485101
PAW double counting = 34631.21144100 -33961.68567504
entropy T*S EENTRO = -0.08157685
eigenvalues EBANDS = -2596.59907165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79266045 eV
energy without entropy = -445.71108360 energy(sigma->0) = -445.76546817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1397520E-02 (-0.7648159E-04)
number of electron 326.0000203 magnetization
augmentation part 9.2277541 magnetization
Broyden mixing:
rms(total) = 0.17810E-01 rms(broyden)= 0.17807E-01
rms(prec ) = 0.20943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
3.5638 2.4480 2.4480 1.2958 1.2958 1.0132 1.0132 0.8305 0.8305 0.7478
0.7478 0.2891 0.4385 0.5701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38488.37461283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86357907
PAW double counting = 34620.23233501 -33950.70668488
entropy T*S EENTRO = -0.08139188
eigenvalues EBANDS = -2597.07434250
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79405797 eV
energy without entropy = -445.71266609 energy(sigma->0) = -445.76692734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1942467E-02 (-0.1302645E-03)
number of electron 326.0000202 magnetization
augmentation part 9.2213989 magnetization
Broyden mixing:
rms(total) = 0.12448E-01 rms(broyden)= 0.12223E-01
rms(prec ) = 0.13785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
3.9447 2.5147 2.0341 2.0341 1.0181 1.0181 0.9834 0.9834 0.8148 0.8148
0.7817 0.7817 0.2891 0.4384 0.5603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38487.91849815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86174725
PAW double counting = 34619.02093023 -33949.49699241
entropy T*S EENTRO = -0.08034469
eigenvalues EBANDS = -2597.52990271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79600044 eV
energy without entropy = -445.71565574 energy(sigma->0) = -445.76921887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5424554E-03 (-0.3122766E-04)
number of electron 326.0000203 magnetization
augmentation part 9.2249041 magnetization
Broyden mixing:
rms(total) = 0.45963E-02 rms(broyden)= 0.45472E-02
rms(prec ) = 0.52438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
4.3445 2.7694 2.3488 1.9562 1.1167 1.1167 0.8783 0.8783 0.9233 0.9233
0.8742 0.8742 0.2891 0.4384 0.6984 0.5725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38487.87259394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86273109
PAW double counting = 34621.80435657 -33952.27821578
entropy T*S EENTRO = -0.08088628
eigenvalues EBANDS = -2597.57899459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79654289 eV
energy without entropy = -445.71565661 energy(sigma->0) = -445.76958080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6441229E-03 (-0.2551413E-04)
number of electron 326.0000202 magnetization
augmentation part 9.2210622 magnetization
Broyden mixing:
rms(total) = 0.69026E-02 rms(broyden)= 0.68663E-02
rms(prec ) = 0.80043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
5.5797 2.9875 2.3544 2.0841 1.0826 1.0826 1.0062 1.0062 1.0183 1.0183
0.8328 0.8328 0.2891 0.4384 0.7399 0.7399 0.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38487.80789353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86880668
PAW double counting = 34631.61801498 -33962.09251491
entropy T*S EENTRO = -0.08050289
eigenvalues EBANDS = -2597.65015739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79718701 eV
energy without entropy = -445.71668412 energy(sigma->0) = -445.77035272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3403813E-03 (-0.1299239E-04)
number of electron 326.0000203 magnetization
augmentation part 9.2241636 magnetization
Broyden mixing:
rms(total) = 0.58624E-02 rms(broyden)= 0.57976E-02
rms(prec ) = 0.66735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
6.0560 3.0726 2.2228 2.2228 1.1172 1.1172 1.0974 1.0974 0.9632 0.9632
0.8634 0.8634 0.2891 0.8298 0.8298 0.4384 0.7006 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38487.72492441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86558673
PAW double counting = 34632.90858547 -33963.38298382
entropy T*S EENTRO = -0.08099167
eigenvalues EBANDS = -2597.72985975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79752740 eV
energy without entropy = -445.71653573 energy(sigma->0) = -445.77053017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1224008E-03 (-0.4725946E-05)
number of electron 326.0000202 magnetization
augmentation part 9.2219906 magnetization
Broyden mixing:
rms(total) = 0.24591E-02 rms(broyden)= 0.24105E-02
rms(prec ) = 0.28148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
6.6419 3.1183 2.3446 2.3446 1.3333 1.3333 1.0959 1.0959 1.0249 1.0249
1.0883 0.2891 0.8393 0.8393 0.4384 0.7728 0.7728 0.6915 0.5825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38487.65795944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86484683
PAW double counting = 34632.02980273 -33962.50431316
entropy T*S EENTRO = -0.08070123
eigenvalues EBANDS = -2597.79638558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79764980 eV
energy without entropy = -445.71694856 energy(sigma->0) = -445.77074939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1094288E-03 (-0.1432800E-05)
number of electron 326.0000202 magnetization
augmentation part 9.2229103 magnetization
Broyden mixing:
rms(total) = 0.45803E-03 rms(broyden)= 0.44450E-03
rms(prec ) = 0.50960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
7.0290 3.2922 2.5571 2.1058 1.9400 1.1072 1.1072 1.2232 1.2232 1.0020
1.0020 0.8466 0.8466 0.2891 0.4384 0.7996 0.7996 0.7225 0.7225 0.5826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38487.60348949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86229320
PAW double counting = 34630.54472706 -33961.01808677
entropy T*S EENTRO = -0.08079302
eigenvalues EBANDS = -2597.84947025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79775923 eV
energy without entropy = -445.71696620 energy(sigma->0) = -445.77082822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5737587E-04 (-0.5296749E-06)
number of electron 326.0000202 magnetization
augmentation part 9.2228955 magnetization
Broyden mixing:
rms(total) = 0.34491E-03 rms(broyden)= 0.34480E-03
rms(prec ) = 0.39047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
7.3699 3.1835 2.6116 2.4621 2.0250 1.1146 1.1146 1.1610 1.1610 1.0147
1.0147 0.9712 0.9712 0.8412 0.8412 0.2891 0.4384 0.7448 0.7448 0.6786
0.5821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38487.60571171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86381042
PAW double counting = 34631.02508251 -33961.49852509
entropy T*S EENTRO = -0.08078255
eigenvalues EBANDS = -2597.84875023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79781660 eV
energy without entropy = -445.71703405 energy(sigma->0) = -445.77088909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2111300E-04 (-0.2442299E-06)
number of electron 326.0000202 magnetization
augmentation part 9.2228809 magnetization
Broyden mixing:
rms(total) = 0.36805E-03 rms(broyden)= 0.36578E-03
rms(prec ) = 0.41420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
7.5269 3.2816 2.9410 2.3097 1.8587 1.2657 1.2657 1.1226 1.1226 1.2590
1.0002 1.0002 0.2891 0.8435 0.8435 0.9448 0.9448 0.4384 0.7432 0.7432
0.6758 0.5825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38487.61190184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86478030
PAW double counting = 34630.73138846 -33961.20515805
entropy T*S EENTRO = -0.08080111
eigenvalues EBANDS = -2597.84320552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79783771 eV
energy without entropy = -445.71703660 energy(sigma->0) = -445.77090401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1814858E-04 (-0.1234421E-06)
number of electron 326.0000202 magnetization
augmentation part 9.2227036 magnetization
Broyden mixing:
rms(total) = 0.29198E-03 rms(broyden)= 0.28931E-03
rms(prec ) = 0.34436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
7.7156 3.6030 2.8264 2.4295 2.1106 1.4763 1.1216 1.1216 1.1795 1.1795
1.2346 1.0084 1.0084 0.2891 0.8426 0.8426 0.4384 0.9410 0.9410 0.7405
0.7405 0.6779 0.5823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38487.59592444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86450852
PAW double counting = 34630.56700666 -33961.04086489
entropy T*S EENTRO = -0.08077937
eigenvalues EBANDS = -2597.85886238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79785586 eV
energy without entropy = -445.71707649 energy(sigma->0) = -445.77092940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1158358E-04 (-0.8049309E-07)
number of electron 326.0000202 magnetization
augmentation part 9.2228440 magnetization
Broyden mixing:
rms(total) = 0.18890E-03 rms(broyden)= 0.18655E-03
rms(prec ) = 0.21373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5381
7.7469 3.9132 3.0802 2.5345 2.0368 1.5233 1.2625 1.2625 1.1374 1.1374
1.1478 1.1478 0.9943 0.9943 0.2891 0.8444 0.8444 0.4384 0.9185 0.9185
0.7443 0.7443 0.5824 0.6726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38487.58329535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86414850
PAW double counting = 34630.39772239 -33960.87160329
entropy T*S EENTRO = -0.08079626
eigenvalues EBANDS = -2597.87110348
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79786745 eV
energy without entropy = -445.71707119 energy(sigma->0) = -445.77093536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4832415E-05 (-0.2664468E-07)
number of electron 326.0000202 magnetization
augmentation part 9.2228440 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23797.46518584
-Hartree energ DENC = -38487.57509017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86405959
PAW double counting = 34630.33400192 -33960.80778370
entropy T*S EENTRO = -0.08079065
eigenvalues EBANDS = -2597.87932932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79787228 eV
energy without entropy = -445.71708163 energy(sigma->0) = -445.77094206
--------------------------------------------------------------------------------------------------------
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 -89.9305 2 -89.9426 3 -89.9248 4 -89.9163 5 -90.1095
6 -90.1338 7 -89.8028 8 -90.2700 9 -89.8051 10 -90.2595
11 -89.8426 12 -89.8904 13 -89.9249 14 -89.9116 15 -89.9929
16 -90.1349 17 -90.0943 18 -89.9239 19 -90.2605 20 -89.9560
21 -90.2733 22 -89.9229 23 -89.9583 24 -89.9299 25 -89.9138
26 -90.0572 27 -90.1536 28 -89.7780 29 -90.2723 30 -89.8069
31 -90.2629 32 -89.9001 33 -89.9283 34 -89.9024 35 -89.9771
36 -90.0905 37 -90.2069 38 -89.9222 39 -90.2540 40 -89.9574
41 -90.2699 42 -90.0858 43 -76.1405 44 -76.8321 45 -77.0451
46 -77.0429 47 -76.7807 48 -76.3305 49 -77.0419 50 -77.0476
51 -76.4674 52 -76.8441 53 -77.0351 54 -77.0443 55 -76.8200
56 -76.5127 57 -77.0466 58 -77.0383 59 -39.9863 60 -40.3474
61 -40.3726 62 -39.9417 63 -39.7030 64 -40.3768 65 -40.3489
66 -39.9953 67 -39.9759 68 -40.3590 69 -40.3740 70 -39.9193
71 -40.3727 72 -40.3421 73 -37.3177 74 -68.0610 75 -80.2990
76 -79.4198 77 -80.3009 78 -79.5497 79 -77.7582 80 -79.1738
E-fermi : -0.9516 XC(G=0): -5.5372 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7264 2.00000
2 -24.2243 2.00000
3 -23.9880 2.00000
4 -23.2456 2.00000
5 -22.8561 2.00000
6 -21.8905 2.00000
7 -21.7805 2.00000
8 -21.7370 2.00000
9 -21.6654 2.00000
10 -21.2513 2.00000
11 -21.2492 2.00000
12 -21.2483 2.00000
13 -21.2436 2.00000
14 -21.0821 2.00000
15 -21.0339 2.00000
16 -20.8120 2.00000
17 -20.7516 2.00000
18 -20.7177 2.00000
19 -20.5497 2.00000
20 -20.5018 2.00000
21 -20.4551 2.00000
22 -20.1390 2.00000
23 -14.9102 2.00000
24 -12.4328 2.00000
25 -11.7386 2.00000
26 -11.4277 2.00000
27 -11.3610 2.00000
28 -10.9942 2.00000
29 -10.9392 2.00000
30 -10.8065 2.00000
31 -10.6268 2.00000
32 -10.4747 2.00000
33 -10.4708 2.00000
34 -10.3570 2.00000
35 -10.3491 2.00000
36 -10.2121 2.00000
37 -10.1723 2.00000
38 -10.1250 2.00000
39 -10.1096 2.00000
40 -10.0750 2.00000
41 -9.7242 2.00000
42 -9.7164 2.00000
43 -9.6866 2.00000
44 -9.6350 2.00000
45 -9.5519 2.00000
46 -9.3472 2.00000
47 -9.2796 2.00000
48 -9.2306 2.00000
49 -9.1115 2.00000
50 -8.8953 2.00000
51 -8.8864 2.00000
52 -8.7382 2.00000
53 -8.6954 2.00000
54 -8.5295 2.00000
55 -8.3405 2.00000
56 -8.1467 2.00000
57 -7.9165 2.00000
58 -7.8882 2.00000
59 -7.8099 2.00000
60 -7.7712 2.00000
61 -7.7099 2.00000
62 -7.6406 2.00000
63 -7.4945 2.00000
64 -7.2976 2.00000
65 -7.1797 2.00000
66 -7.0592 2.00000
67 -7.0190 2.00000
68 -6.9812 2.00000
69 -6.9080 2.00000
70 -6.9042 2.00000
71 -6.8194 2.00000
72 -6.6914 2.00000
73 -6.6251 2.00000
74 -6.5378 2.00000
75 -6.3811 2.00000
76 -6.3465 2.00000
77 -6.2768 2.00000
78 -6.2281 2.00000
79 -6.1337 2.00000
80 -5.9081 2.00000
81 -5.8721 2.00000
82 -5.8499 2.00000
83 -5.7823 2.00000
84 -5.7692 2.00000
85 -5.6437 2.00000
86 -5.5749 2.00000
87 -5.5287 2.00000
88 -5.4910 2.00000
89 -5.4750 2.00000
90 -5.2122 2.00000
91 -5.1623 2.00000
92 -5.0943 2.00000
93 -5.0890 2.00000
94 -5.0656 2.00000
95 -5.0634 2.00000
96 -4.9816 2.00000
97 -4.9159 2.00000
98 -4.8364 2.00000
99 -4.8208 2.00000
100 -4.7817 2.00000
101 -4.7725 2.00000
102 -4.7287 2.00000
103 -4.7090 2.00000
104 -4.6770 2.00000
105 -4.6532 2.00000
106 -4.6292 2.00000
107 -4.5851 2.00000
108 -4.5201 2.00000
109 -4.4938 2.00000
110 -4.4725 2.00000
111 -4.4462 2.00000
112 -4.3193 2.00000
113 -4.2848 2.00000
114 -4.2299 2.00000
115 -4.1865 2.00000
116 -4.1783 2.00000
117 -4.1233 2.00000
118 -4.1043 2.00000
119 -4.0637 2.00000
120 -4.0403 2.00000
121 -3.9842 2.00000
122 -3.8444 2.00000
123 -3.8216 2.00000
124 -3.7885 2.00000
125 -3.7375 2.00000
126 -3.6546 2.00000
127 -3.6335 2.00000
128 -3.5955 2.00000
129 -3.5700 2.00000
130 -3.5597 2.00000
131 -3.5209 2.00000
132 -3.4694 2.00000
133 -3.3549 2.00000
134 -3.3007 2.00000
135 -3.2474 2.00000
136 -3.2151 2.00000
137 -2.9290 2.00000
138 -2.6847 2.00000
139 -2.6678 2.00000
140 -2.6114 2.00000
141 -2.5075 2.00000
142 -2.4103 2.00000
143 -2.4046 2.00000
144 -2.3918 2.00000
145 -2.3653 2.00000
146 -2.3088 2.00000
147 -2.3043 2.00000
148 -2.2881 2.00000
149 -2.2545 2.00000
150 -2.1612 2.00000
151 -2.0757 2.00000
152 -2.0375 2.00000
153 -2.0228 2.00000
154 -1.9650 2.00000
155 -1.9383 2.00000
156 -1.8997 2.00000
157 -1.8431 2.00000
158 -1.7404 2.00000
159 -1.6669 2.00001
160 -1.5124 2.00054
161 -1.1012 1.95101
162 -0.9983 1.38336
163 -0.9625 1.09214
164 -0.6654 -0.06113
165 0.2374 -0.00000
166 0.5613 -0.00000
167 0.5681 -0.00000
168 0.6276 -0.00000
169 0.6344 -0.00000
170 0.6363 -0.00000
171 0.8254 -0.00000
172 0.8511 -0.00000
173 0.9003 -0.00000
174 0.9081 -0.00000
175 0.9818 -0.00000
176 1.1133 -0.00000
177 1.1481 -0.00000
178 1.2928 -0.00000
179 1.5382 -0.00000
180 1.5469 -0.00000
181 1.6390 -0.00000
182 1.6552 -0.00000
183 1.9937 -0.00000
184 2.0050 -0.00000
185 2.0599 -0.00000
186 2.1442 -0.00000
187 2.2048 -0.00000
188 2.2345 -0.00000
189 2.3330 -0.00000
190 2.3635 -0.00000
191 2.3887 -0.00000
192 2.4116 -0.00000
193 2.4613 -0.00000
194 2.5087 -0.00000
195 2.5399 -0.00000
196 2.7330 -0.00000
197 2.7396 -0.00000
198 2.7742 -0.00000
199 2.9211 -0.00000
200 3.0246 -0.00000
201 3.0838 -0.00000
202 3.1072 -0.00000
203 3.1169 -0.00000
204 3.1446 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7256 2.00000
2 -24.2235 2.00000
3 -23.9877 2.00000
4 -23.2464 2.00000
5 -22.8542 2.00000
6 -21.8896 2.00000
7 -21.6242 2.00000
8 -21.6216 2.00000
9 -21.5902 2.00000
10 -21.5887 2.00000
11 -21.5020 2.00000
12 -21.4713 2.00000
13 -20.9319 2.00000
14 -20.9305 2.00000
15 -20.8932 2.00000
16 -20.8900 2.00000
17 -20.7184 2.00000
18 -20.6484 2.00000
19 -20.6438 2.00000
20 -20.5280 2.00000
21 -20.4904 2.00000
22 -20.1393 2.00000
23 -14.9093 2.00000
24 -11.9017 2.00000
25 -11.8999 2.00000
26 -11.2584 2.00000
27 -11.2486 2.00000
28 -11.0156 2.00000
29 -11.0112 2.00000
30 -10.8970 2.00000
31 -10.8919 2.00000
32 -10.7197 2.00000
33 -10.6907 2.00000
34 -10.5746 2.00000
35 -10.5506 2.00000
36 -10.3677 2.00000
37 -10.3606 2.00000
38 -10.3371 2.00000
39 -10.3167 2.00000
40 -9.7688 2.00000
41 -9.7455 2.00000
42 -9.6363 2.00000
43 -9.6219 2.00000
44 -9.5866 2.00000
45 -9.4679 2.00000
46 -9.4615 2.00000
47 -9.4258 2.00000
48 -9.3494 2.00000
49 -9.2935 2.00000
50 -8.7365 2.00000
51 -8.7065 2.00000
52 -8.5720 2.00000
53 -8.5339 2.00000
54 -8.5153 2.00000
55 -8.4310 2.00000
56 -8.2617 2.00000
57 -8.1012 2.00000
58 -7.7164 2.00000
59 -7.6381 2.00000
60 -7.6107 2.00000
61 -7.5935 2.00000
62 -7.5134 2.00000
63 -7.4008 2.00000
64 -7.2792 2.00000
65 -7.0392 2.00000
66 -6.9405 2.00000
67 -6.8255 2.00000
68 -6.7408 2.00000
69 -6.7230 2.00000
70 -6.6323 2.00000
71 -6.5115 2.00000
72 -6.4047 2.00000
73 -6.2614 2.00000
74 -6.1951 2.00000
75 -6.1120 2.00000
76 -6.0388 2.00000
77 -6.0121 2.00000
78 -5.9913 2.00000
79 -5.8642 2.00000
80 -5.8396 2.00000
81 -5.7940 2.00000
82 -5.7235 2.00000
83 -5.6511 2.00000
84 -5.5329 2.00000
85 -5.5281 2.00000
86 -5.4538 2.00000
87 -5.4405 2.00000
88 -5.4188 2.00000
89 -5.3801 2.00000
90 -5.3001 2.00000
91 -5.2707 2.00000
92 -5.2558 2.00000
93 -5.1993 2.00000
94 -5.1360 2.00000
95 -5.0910 2.00000
96 -5.0449 2.00000
97 -5.0333 2.00000
98 -4.9906 2.00000
99 -4.9782 2.00000
100 -4.9353 2.00000
101 -4.8909 2.00000
102 -4.8207 2.00000
103 -4.7613 2.00000
104 -4.7277 2.00000
105 -4.6373 2.00000
106 -4.6115 2.00000
107 -4.5831 2.00000
108 -4.5621 2.00000
109 -4.5329 2.00000
110 -4.4887 2.00000
111 -4.4729 2.00000
112 -4.4005 2.00000
113 -4.3659 2.00000
114 -4.3115 2.00000
115 -4.2665 2.00000
116 -4.2268 2.00000
117 -4.2026 2.00000
118 -4.1659 2.00000
119 -4.1103 2.00000
120 -4.0411 2.00000
121 -4.0218 2.00000
122 -3.9739 2.00000
123 -3.9427 2.00000
124 -3.9211 2.00000
125 -3.8593 2.00000
126 -3.8469 2.00000
127 -3.7623 2.00000
128 -3.6884 2.00000
129 -3.6853 2.00000
130 -3.5927 2.00000
131 -3.4562 2.00000
132 -3.4141 2.00000
133 -3.3812 2.00000
134 -3.3532 2.00000
135 -3.3099 2.00000
136 -3.2823 2.00000
137 -3.2499 2.00000
138 -3.1632 2.00000
139 -3.1294 2.00000
140 -3.1086 2.00000
141 -3.0603 2.00000
142 -2.9871 2.00000
143 -2.9414 2.00000
144 -2.9047 2.00000
145 -2.6252 2.00000
146 -2.5801 2.00000
147 -2.4055 2.00000
148 -2.4032 2.00000
149 -2.2883 2.00000
150 -2.2848 2.00000
151 -2.2179 2.00000
152 -2.2077 2.00000
153 -2.1110 2.00000
154 -2.0995 2.00000
155 -1.9912 2.00000
156 -1.9645 2.00000
157 -1.9415 2.00000
158 -1.9333 2.00000
159 -1.9068 2.00000
160 -1.8643 2.00000
161 -1.8046 2.00000
162 -1.7229 2.00000
163 -1.6823 2.00000
164 -0.9670 1.12933
165 0.3146 -0.00000
166 0.3296 -0.00000
167 0.7782 -0.00000
168 0.7792 -0.00000
169 1.4391 -0.00000
170 1.4906 -0.00000
171 1.5538 -0.00000
172 1.5694 -0.00000
173 1.5800 -0.00000
174 1.5999 -0.00000
175 1.7096 -0.00000
176 1.7295 -0.00000
177 1.9036 -0.00000
178 1.9296 -0.00000
179 2.1236 -0.00000
180 2.1531 -0.00000
181 2.1714 -0.00000
182 2.1847 -0.00000
183 2.2887 -0.00000
184 2.3005 -0.00000
185 2.3042 -0.00000
186 2.3270 -0.00000
187 2.3461 -0.00000
188 2.3629 -0.00000
189 2.5237 -0.00000
190 2.5390 -0.00000
191 2.5687 -0.00000
192 2.5889 -0.00000
193 2.7433 -0.00000
194 2.7734 -0.00000
195 3.2381 -0.00000
196 3.2546 -0.00000
197 3.3418 -0.00000
198 3.3607 -0.00000
199 3.4169 -0.00000
200 3.4357 -0.00000
201 3.4720 -0.00000
202 3.4804 -0.00000
203 3.5616 -0.00000
204 3.6061 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7260 2.00000
2 -24.2238 2.00000
3 -23.9875 2.00000
4 -23.2454 2.00000
5 -22.8555 2.00000
6 -21.8900 2.00000
7 -21.7641 2.00000
8 -21.7542 2.00000
9 -21.6651 2.00000
10 -21.2502 2.00000
11 -21.2500 2.00000
12 -21.2482 2.00000
13 -21.2438 2.00000
14 -21.0821 2.00000
15 -21.0339 2.00000
16 -20.7889 2.00000
17 -20.7729 2.00000
18 -20.7198 2.00000
19 -20.5466 2.00000
20 -20.4994 2.00000
21 -20.4572 2.00000
22 -20.1394 2.00000
23 -14.9102 2.00000
24 -12.1870 2.00000
25 -12.1491 2.00000
26 -11.5327 2.00000
27 -11.4752 2.00000
28 -10.8743 2.00000
29 -10.7956 2.00000
30 -10.4217 2.00000
31 -10.4175 2.00000
32 -10.3939 2.00000
33 -10.3834 2.00000
34 -10.3036 2.00000
35 -10.2238 2.00000
36 -10.2199 2.00000
37 -10.2073 2.00000
38 -10.1690 2.00000
39 -10.1505 2.00000
40 -10.1147 2.00000
41 -10.0877 2.00000
42 -9.7539 2.00000
43 -9.7398 2.00000
44 -9.6952 2.00000
45 -9.6521 2.00000
46 -9.4151 2.00000
47 -9.3766 2.00000
48 -9.3511 2.00000
49 -9.1557 2.00000
50 -8.8628 2.00000
51 -8.8589 2.00000
52 -8.7984 2.00000
53 -8.7408 2.00000
54 -8.3453 2.00000
55 -8.3326 2.00000
56 -8.3121 2.00000
57 -8.2201 2.00000
58 -7.8523 2.00000
59 -7.8113 2.00000
60 -7.7224 2.00000
61 -7.6592 2.00000
62 -7.4575 2.00000
63 -7.3010 2.00000
64 -7.0528 2.00000
65 -6.9809 2.00000
66 -6.9379 2.00000
67 -6.9213 2.00000
68 -6.9158 2.00000
69 -6.9001 2.00000
70 -6.8558 2.00000
71 -6.7798 2.00000
72 -6.6988 2.00000
73 -6.6427 2.00000
74 -6.6002 2.00000
75 -6.4053 2.00000
76 -6.3702 2.00000
77 -6.2614 2.00000
78 -6.2336 2.00000
79 -6.1859 2.00000
80 -6.1024 2.00000
81 -5.9682 2.00000
82 -5.8417 2.00000
83 -5.7825 2.00000
84 -5.5939 2.00000
85 -5.5592 2.00000
86 -5.5137 2.00000
87 -5.4958 2.00000
88 -5.4840 2.00000
89 -5.4648 2.00000
90 -5.4465 2.00000
91 -5.4305 2.00000
92 -5.3569 2.00000
93 -5.2454 2.00000
94 -5.2243 2.00000
95 -5.1186 2.00000
96 -5.0770 2.00000
97 -5.0068 2.00000
98 -4.9732 2.00000
99 -4.8638 2.00000
100 -4.8604 2.00000
101 -4.7956 2.00000
102 -4.7555 2.00000
103 -4.7187 2.00000
104 -4.6745 2.00000
105 -4.6293 2.00000
106 -4.6043 2.00000
107 -4.5748 2.00000
108 -4.5510 2.00000
109 -4.5118 2.00000
110 -4.4226 2.00000
111 -4.4089 2.00000
112 -4.3510 2.00000
113 -4.3111 2.00000
114 -4.2329 2.00000
115 -4.1555 2.00000
116 -4.1508 2.00000
117 -4.0843 2.00000
118 -4.0343 2.00000
119 -4.0012 2.00000
120 -3.9291 2.00000
121 -3.7542 2.00000
122 -3.7110 2.00000
123 -3.6976 2.00000
124 -3.6478 2.00000
125 -3.6283 2.00000
126 -3.5173 2.00000
127 -3.5109 2.00000
128 -3.5041 2.00000
129 -3.4888 2.00000
130 -3.4822 2.00000
131 -3.4181 2.00000
132 -3.3509 2.00000
133 -3.3264 2.00000
134 -3.2154 2.00000
135 -3.1933 2.00000
136 -3.0451 2.00000
137 -3.0125 2.00000
138 -2.9457 2.00000
139 -2.8914 2.00000
140 -2.8147 2.00000
141 -2.7534 2.00000
142 -2.7456 2.00000
143 -2.6910 2.00000
144 -2.6322 2.00000
145 -2.3401 2.00000
146 -2.2798 2.00000
147 -2.2710 2.00000
148 -2.2475 2.00000
149 -2.1238 2.00000
150 -2.0840 2.00000
151 -2.0529 2.00000
152 -2.0347 2.00000
153 -1.9637 2.00000
154 -1.9373 2.00000
155 -1.8276 2.00000
156 -1.7420 2.00000
157 -1.7092 2.00000
158 -1.6495 2.00001
159 -1.6070 2.00004
160 -1.3262 2.02359
161 -1.3099 2.02954
162 -0.9996 1.39329
163 -0.9611 1.07999
164 -0.9329 0.84255
165 0.2779 -0.00000
166 0.3407 -0.00000
167 0.8850 -0.00000
168 0.8971 -0.00000
169 0.9091 -0.00000
170 0.9202 -0.00000
171 0.9898 -0.00000
172 1.0121 -0.00000
173 1.0264 -0.00000
174 1.0337 -0.00000
175 1.0452 -0.00000
176 1.0748 -0.00000
177 1.1022 -0.00000
178 1.1548 -0.00000
179 1.4316 -0.00000
180 1.4578 -0.00000
181 1.6064 -0.00000
182 1.6338 -0.00000
183 1.6892 -0.00000
184 1.7506 -0.00000
185 1.7918 -0.00000
186 1.8279 -0.00000
187 1.8760 -0.00000
188 1.9185 -0.00000
189 2.0179 -0.00000
190 2.0507 -0.00000
191 2.2987 -0.00000
192 2.4158 -0.00000
193 2.4257 -0.00000
194 2.4437 -0.00000
195 2.4925 -0.00000
196 2.5197 -0.00000
197 2.5498 -0.00000
198 2.6407 -0.00000
199 2.8045 -0.00000
200 2.9001 -0.00000
201 2.9924 -0.00000
202 3.0358 -0.00000
203 3.0796 -0.00000
204 3.1016 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7259 2.00000
2 -24.2236 2.00000
3 -23.9878 2.00000
4 -23.2467 2.00000
5 -22.8546 2.00000
6 -21.8898 2.00000
7 -21.6126 2.00000
8 -21.6078 2.00000
9 -21.6041 2.00000
10 -21.6031 2.00000
11 -21.5023 2.00000
12 -21.4716 2.00000
13 -20.9173 2.00000
14 -20.9160 2.00000
15 -20.9075 2.00000
16 -20.9023 2.00000
17 -20.7218 2.00000
18 -20.6491 2.00000
19 -20.6389 2.00000
20 -20.5270 2.00000
21 -20.4921 2.00000
22 -20.1396 2.00000
23 -14.9093 2.00000
24 -11.6759 2.00000
25 -11.6704 2.00000
26 -11.6411 2.00000
27 -11.6339 2.00000
28 -11.0938 2.00000
29 -11.0832 2.00000
30 -11.0566 2.00000
31 -11.0324 2.00000
32 -10.5454 2.00000
33 -10.5093 2.00000
34 -10.4704 2.00000
35 -10.4465 2.00000
36 -10.0355 2.00000
37 -9.9801 2.00000
38 -9.9252 2.00000
39 -9.9168 2.00000
40 -9.9132 2.00000
41 -9.8980 2.00000
42 -9.8917 2.00000
43 -9.8594 2.00000
44 -9.5300 2.00000
45 -9.5083 2.00000
46 -9.4874 2.00000
47 -9.4850 2.00000
48 -9.4324 2.00000
49 -9.3669 2.00000
50 -9.2570 2.00000
51 -9.1924 2.00000
52 -8.4069 2.00000
53 -8.3045 2.00000
54 -8.2918 2.00000
55 -8.2872 2.00000
56 -8.2764 2.00000
57 -8.2405 2.00000
58 -8.1758 2.00000
59 -7.9577 2.00000
60 -7.4332 2.00000
61 -7.2357 2.00000
62 -7.1124 2.00000
63 -7.0668 2.00000
64 -7.0137 2.00000
65 -6.9357 2.00000
66 -6.9169 2.00000
67 -6.8779 2.00000
68 -6.8064 2.00000
69 -6.7956 2.00000
70 -6.6686 2.00000
71 -6.5888 2.00000
72 -6.5272 2.00000
73 -6.4934 2.00000
74 -6.4175 2.00000
75 -6.2597 2.00000
76 -6.1467 2.00000
77 -6.1136 2.00000
78 -6.0515 2.00000
79 -5.8870 2.00000
80 -5.8369 2.00000
81 -5.7980 2.00000
82 -5.6219 2.00000
83 -5.6081 2.00000
84 -5.5908 2.00000
85 -5.5871 2.00000
86 -5.4586 2.00000
87 -5.4021 2.00000
88 -5.3407 2.00000
89 -5.3025 2.00000
90 -5.2663 2.00000
91 -5.2479 2.00000
92 -5.2102 2.00000
93 -5.1946 2.00000
94 -5.1788 2.00000
95 -5.1636 2.00000
96 -5.1390 2.00000
97 -5.0916 2.00000
98 -5.0295 2.00000
99 -4.9423 2.00000
100 -4.8981 2.00000
101 -4.8687 2.00000
102 -4.8308 2.00000
103 -4.6565 2.00000
104 -4.6012 2.00000
105 -4.4962 2.00000
106 -4.4784 2.00000
107 -4.4088 2.00000
108 -4.4039 2.00000
109 -4.3980 2.00000
110 -4.3964 2.00000
111 -4.3563 2.00000
112 -4.3099 2.00000
113 -4.2687 2.00000
114 -4.2244 2.00000
115 -4.1781 2.00000
116 -4.1573 2.00000
117 -4.1274 2.00000
118 -4.1004 2.00000
119 -4.0981 2.00000
120 -4.0634 2.00000
121 -4.0478 2.00000
122 -4.0367 2.00000
123 -4.0142 2.00000
124 -3.9751 2.00000
125 -3.9209 2.00000
126 -3.8479 2.00000
127 -3.8323 2.00000
128 -3.8215 2.00000
129 -3.7427 2.00000
130 -3.6839 2.00000
131 -3.6618 2.00000
132 -3.6339 2.00000
133 -3.5530 2.00000
134 -3.4790 2.00000
135 -3.3761 2.00000
136 -3.3043 2.00000
137 -3.2524 2.00000
138 -3.2079 2.00000
139 -3.1522 2.00000
140 -3.0244 2.00000
141 -3.0024 2.00000
142 -2.9484 2.00000
143 -2.9476 2.00000
144 -2.9141 2.00000
145 -2.5620 2.00000
146 -2.5301 2.00000
147 -2.5004 2.00000
148 -2.4974 2.00000
149 -2.4543 2.00000
150 -2.4281 2.00000
151 -2.3867 2.00000
152 -2.3468 2.00000
153 -2.0225 2.00000
154 -1.9914 2.00000
155 -1.9681 2.00000
156 -1.9386 2.00000
157 -1.9167 2.00000
158 -1.8788 2.00000
159 -1.8556 2.00000
160 -1.7925 2.00000
161 -1.7326 2.00000
162 -1.6999 2.00000
163 -1.6593 2.00001
164 -0.9677 1.13573
165 1.0621 -0.00000
166 1.0712 -0.00000
167 1.0825 -0.00000
168 1.0869 -0.00000
169 1.1875 -0.00000
170 1.1882 -0.00000
171 1.2111 -0.00000
172 1.2195 -0.00000
173 1.2477 -0.00000
174 1.2653 -0.00000
175 1.3222 -0.00000
176 1.3253 -0.00000
177 1.6579 -0.00000
178 1.6907 -0.00000
179 1.6981 -0.00000
180 1.7171 -0.00000
181 2.0717 -0.00000
182 2.0798 -0.00000
183 2.0969 -0.00000
184 2.1071 -0.00000
185 2.5763 -0.00000
186 2.6033 -0.00000
187 2.6231 -0.00000
188 2.6517 -0.00000
189 2.6965 -0.00000
190 2.7457 -0.00000
191 2.8301 -0.00000
192 2.9091 -0.00000
193 3.0689 -0.00000
194 3.0762 -0.00000
195 3.0889 -0.00000
196 3.0923 -0.00000
197 3.2357 -0.00000
198 3.2672 -0.00000
199 3.2755 -0.00000
200 3.3107 -0.00000
201 3.6725 -0.00000
202 3.6960 -0.00000
203 3.7322 -0.00000
204 3.7398 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.203 26.796 0.002 0.001 0.000 0.003 0.002 0.000
26.796 37.396 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013
0.003 0.004 8.013 -0.001 -0.000 14.952 -0.001 -0.000
0.002 0.003 -0.001 8.013 -0.000 -0.001 14.952 -0.000
0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.952
total augmentation occupancy for first ion, spin component: 1
5.507 -2.050 -0.007 0.017 -0.001 0.006 -0.004 0.001
-2.050 0.877 -0.014 -0.026 0.001 0.001 0.005 -0.000
-0.007 -0.014 2.972 0.005 0.007 -0.663 0.003 -0.002
0.017 -0.026 0.005 2.887 0.007 0.003 -0.646 -0.002
-0.001 0.001 0.007 0.007 2.849 -0.002 -0.002 -0.631
0.006 0.001 -0.663 0.003 -0.002 0.156 -0.002 0.001
-0.004 0.005 0.003 -0.646 -0.002 -0.002 0.152 0.001
0.001 -0.000 -0.002 -0.002 -0.631 0.001 0.001 0.148
------------------------ 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 29950.65511-35758.39488 29605.13918 120.49083 4.03447 70.98953
Hartree 34353.82888-29381.69350 33515.40721 48.32624 32.61818 52.40253
E(xc) -1327.98247 -1329.66024 -1327.39465 0.31596 -0.21154 -0.08532
Local -68562.12479 60873.72053-67343.65317 -166.17335 -47.45062 -126.08330
n-local 889.64134 908.07642 908.40096 -0.55914 0.12534 3.73529
augment -22.52352 -20.69659 -24.00479 -0.55314 0.65736 0.55603
Kinetic 4566.04427 4543.93652 4504.28669 -3.40442 10.21720 -2.38573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9045251 -20.1550891 -17.2619198 -1.5570082 -0.0096084 -0.8709662
in kB -6.0213289 -15.3532841 -13.1493916 -1.1860622 -0.0073193 -0.6634647
external PRESSURE = -11.5080015 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.160E+00 0.145E+03 0.285E+01 0.155E+00 -.146E+03 -.333E+01 0.472E-02 0.590E+00 0.476E+00 -.149E-05 -.166E-04 0.258E-04
-.684E-01 0.877E+02 -.253E+01 0.413E-01 -.880E+02 0.220E+01 0.314E-01 0.260E+00 0.344E+00 0.751E-06 -.134E-04 -.140E-04
-.732E-01 0.146E+03 -.206E+01 0.489E-01 -.146E+03 0.255E+01 0.121E-01 0.559E+00 -.489E+00 0.347E-06 -.159E-04 -.268E-04
0.443E+00 0.930E+02 -.738E+00 -.443E+00 -.925E+02 0.717E+00 -.244E-01 -.520E+00 0.120E-01 -.412E-06 -.176E-04 -.186E-04
0.731E+01 -.281E+02 0.622E+02 -.607E+01 0.291E+02 -.628E+02 -.127E+01 -.966E+00 0.537E+00 0.152E-04 -.218E-03 -.230E-04
0.106E+02 -.342E+02 -.348E+02 -.108E+02 0.333E+02 0.361E+02 0.282E+00 0.857E+00 -.132E+01 -.111E-04 -.240E-03 0.738E-05
-.118E+01 0.333E+02 0.183E+01 0.109E+01 -.326E+02 -.266E+01 0.786E-01 -.778E+00 0.810E+00 0.198E-05 -.668E-04 0.206E-04
-.281E+01 0.213E+03 0.516E+02 0.282E+01 -.212E+03 -.531E+02 -.571E-02 -.105E+01 0.146E+01 -.250E-05 0.153E-03 -.111E-03
0.206E+01 0.334E+02 -.646E+00 -.193E+01 -.327E+02 0.147E+01 -.115E+00 -.762E+00 -.862E+00 -.216E-05 -.620E-04 -.130E-04
-.270E+01 0.215E+03 -.502E+02 0.272E+01 -.214E+03 0.517E+02 -.162E-01 -.132E+01 -.146E+01 0.435E-05 0.651E-04 -.912E-04
0.986E+01 -.391E+03 0.189E+02 -.703E+01 0.391E+03 -.171E+02 -.279E+01 0.908E-01 -.174E+01 -.288E-03 -.542E-03 -.251E-03
-.326E+00 0.145E+03 0.247E+01 0.299E+00 -.146E+03 -.282E+01 0.242E-01 0.175E+00 0.342E+00 -.194E-06 0.398E-04 -.223E-05
-.255E+00 0.920E+02 0.158E+01 0.276E+00 -.914E+02 -.151E+01 -.284E-01 -.531E+00 -.639E-01 0.474E-06 -.224E-04 0.216E-04
-.181E+00 0.143E+03 -.418E+01 0.166E+00 -.144E+03 0.435E+01 0.437E-02 0.355E+00 -.179E+00 0.125E-05 0.372E-04 0.368E-05
0.174E+00 0.838E+02 0.304E+01 -.219E+00 -.843E+02 -.251E+01 0.529E-01 0.392E+00 -.500E+00 -.157E-05 -.208E-04 0.112E-04
-.363E+01 -.349E+02 0.401E+02 0.367E+01 0.342E+02 -.413E+02 -.151E-01 0.810E+00 0.117E+01 0.121E-04 -.290E-03 -.979E-05
0.185E+02 -.122E+02 -.328E+02 -.181E+02 0.141E+02 0.341E+02 -.390E+00 -.198E+01 -.135E+01 -.188E-04 -.275E-03 0.431E-04
0.322E+00 0.317E+02 -.135E+00 -.118E+00 -.308E+02 -.333E+00 -.206E+00 -.902E+00 0.483E+00 0.557E-05 -.827E-04 -.447E-05
-.284E+01 0.216E+03 0.507E+02 0.285E+01 -.214E+03 -.522E+02 -.677E-02 -.133E+01 0.147E+01 -.145E-05 0.679E-04 0.908E-04
0.185E+01 0.249E+02 -.381E+01 -.187E+01 -.243E+02 0.405E+01 0.806E-02 -.661E+00 -.222E+00 -.674E-05 -.954E-04 -.711E-05
-.282E+01 0.213E+03 -.523E+02 0.285E+01 -.212E+03 0.539E+02 -.273E-01 -.101E+01 -.159E+01 0.439E-05 0.147E-03 0.107E-03
-.262E+00 0.146E+03 0.294E+01 0.235E+00 -.146E+03 -.342E+01 0.387E-01 0.557E+00 0.491E+00 0.175E-05 -.192E-04 0.256E-04
0.424E-02 0.872E+02 -.282E+01 -.263E-01 -.875E+02 0.244E+01 0.332E-01 0.273E+00 0.362E+00 -.120E-05 -.183E-04 -.142E-04
-.489E+00 0.145E+03 -.203E+01 0.444E+00 -.146E+03 0.254E+01 0.606E-01 0.552E+00 -.513E+00 -.283E-06 -.177E-04 -.280E-04
-.484E-01 0.925E+02 -.704E+00 0.123E+00 -.920E+02 0.668E+00 -.400E-01 -.538E+00 0.182E-01 0.983E-06 -.194E-04 -.193E-04
0.168E+01 0.124E+02 0.591E+02 -.133E+01 -.102E+02 -.597E+02 -.327E+00 -.237E+01 0.423E+00 -.114E-04 -.206E-03 -.175E-04
-.104E+02 -.348E+02 -.369E+02 0.982E+01 0.340E+02 0.382E+02 0.517E+00 0.853E+00 -.129E+01 0.969E-05 -.258E-03 0.154E-05
0.504E+00 0.371E+02 0.595E+00 -.557E+00 -.359E+02 -.169E+01 0.767E-01 -.114E+01 0.110E+01 -.386E-05 -.696E-04 0.216E-04
-.283E+01 0.212E+03 0.513E+02 0.282E+01 -.211E+03 -.529E+02 0.110E-01 -.101E+01 0.154E+01 0.295E-05 0.145E-03 -.108E-03
-.102E+01 0.329E+02 -.185E+01 0.115E+01 -.323E+02 0.259E+01 -.136E+00 -.583E+00 -.697E+00 0.388E-05 -.660E-04 -.128E-04
-.287E+01 0.215E+03 -.503E+02 0.287E+01 -.213E+03 0.517E+02 0.645E-02 -.129E+01 -.146E+01 -.270E-05 0.580E-04 -.932E-04
-.265E+00 0.145E+03 0.292E+01 0.229E+00 -.145E+03 -.317E+01 0.424E-01 0.185E+00 0.266E+00 0.274E-06 0.366E-04 -.228E-05
0.512E+00 0.922E+02 0.169E+01 -.468E+00 -.918E+02 -.159E+01 -.245E-01 -.433E+00 -.100E+00 -.338E-06 -.249E-04 0.212E-04
-.299E+00 0.144E+03 -.378E+01 0.277E+00 -.145E+03 0.403E+01 0.388E-01 0.352E+00 -.237E+00 -.168E-05 0.363E-04 0.358E-05
-.376E+00 0.864E+02 0.233E+01 0.376E+00 -.867E+02 -.192E+01 0.115E-01 0.317E+00 -.397E+00 0.105E-05 -.235E-04 0.129E-04
0.990E+01 -.244E+02 0.359E+02 -.102E+02 0.235E+02 -.371E+02 0.294E+00 0.939E+00 0.111E+01 -.227E-04 -.304E-03 -.195E-05
-.100E+02 0.557E+01 -.466E+02 0.993E+01 -.485E+01 0.484E+02 0.116E+00 -.743E+00 -.183E+01 0.229E-04 -.285E-03 0.446E-04
0.153E+01 0.334E+02 -.922E-01 -.149E+01 -.325E+02 -.337E+00 -.241E-01 -.812E+00 0.404E+00 -.485E-05 -.951E-04 -.374E-05
-.293E+01 0.216E+03 0.509E+02 0.294E+01 -.215E+03 -.523E+02 -.282E-02 -.136E+01 0.145E+01 0.439E-05 0.652E-04 0.869E-04
-.237E+01 0.316E+02 -.151E+01 0.223E+01 -.310E+02 0.183E+01 0.149E+00 -.623E+00 -.289E+00 0.588E-05 -.106E-03 -.121E-04
-.287E+01 0.214E+03 -.522E+02 0.286E+01 -.213E+03 0.537E+02 0.192E-01 -.109E+01 -.152E+01 -.438E-05 0.144E-03 0.109E-03
0.120E+02 -.372E+03 -.383E+02 -.150E+02 0.374E+03 0.360E+02 0.306E+01 -.217E+01 0.237E+01 0.273E-03 -.465E-03 0.195E-03
-.813E+01 -.173E+03 0.732E+01 0.101E+02 0.175E+03 0.126E+02 -.199E+01 -.132E+01 -.199E+02 -.741E-04 -.733E-03 -.108E-03
0.447E+01 -.439E+03 0.194E+01 0.172E+02 0.461E+03 0.388E+01 -.217E+02 -.220E+02 -.582E+01 -.115E-04 -.677E-03 0.435E-04
0.259E+02 0.626E+03 0.498E+02 -.496E+02 -.647E+03 -.561E+02 0.237E+02 0.208E+02 0.632E+01 0.203E-04 0.534E-03 -.191E-03
0.263E+02 0.629E+03 -.499E+02 -.501E+02 -.650E+03 0.564E+02 0.238E+02 0.210E+02 -.651E+01 0.981E-05 0.793E-05 -.154E-03
-.412E+01 -.424E+03 0.823E+01 0.268E+02 0.445E+03 -.144E+02 -.226E+02 -.209E+02 0.618E+01 -.498E-04 -.669E-03 0.373E-04
0.116E+02 -.392E+03 -.122E+03 0.447E+01 0.407E+03 0.142E+03 -.162E+02 -.150E+02 -.193E+02 -.117E-03 -.697E-03 0.117E-03
0.263E+02 0.629E+03 0.507E+02 -.502E+02 -.650E+03 -.571E+02 0.239E+02 0.210E+02 0.637E+01 0.191E-04 -.125E-05 0.150E-03
0.260E+02 0.622E+03 -.503E+02 -.497E+02 -.643E+03 0.561E+02 0.238E+02 0.204E+02 -.584E+01 0.249E-04 0.546E-03 0.188E-03
0.271E+02 -.284E+03 0.152E+02 -.458E+02 0.281E+03 0.132E+02 0.188E+02 0.395E+01 -.284E+02 0.999E-05 -.585E-03 -.141E-04
-.480E+02 -.439E+03 -.126E+02 0.698E+02 0.461E+03 0.184E+02 -.218E+02 -.217E+02 -.578E+01 0.105E-04 -.691E-03 0.317E-04
0.259E+02 0.628E+03 0.501E+02 -.495E+02 -.649E+03 -.565E+02 0.236E+02 0.212E+02 0.637E+01 -.204E-05 0.563E-03 -.194E-03
0.260E+02 0.628E+03 -.499E+02 -.498E+02 -.649E+03 0.563E+02 0.238E+02 0.210E+02 -.646E+01 -.136E-04 -.116E-04 -.152E-03
-.438E+02 -.450E+03 0.129E+02 0.654E+02 0.472E+03 -.192E+02 -.216E+02 -.214E+02 0.639E+01 -.723E-05 -.701E-03 0.446E-05
-.192E+02 -.213E+03 -.195E+02 0.190E+02 0.212E+03 0.182E+01 0.267E+00 0.145E+01 0.177E+02 0.137E-03 -.749E-03 0.460E-04
0.261E+02 0.629E+03 0.508E+02 -.499E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.644E+01 -.881E-05 0.157E-04 0.152E-03
0.261E+02 0.625E+03 -.505E+02 -.498E+02 -.646E+03 0.565E+02 0.237E+02 0.207E+02 -.597E+01 -.478E-05 0.534E-03 0.191E-03
0.398E+02 -.851E+02 0.309E+02 -.448E+02 0.861E+02 -.353E+02 0.507E+01 -.912E+00 0.438E+01 0.991E-05 -.119E-03 0.158E-04
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.806E+00 -.468E+01 0.298E-05 0.103E-03 -.809E-05
-.416E+02 0.111E+03 0.312E+02 0.469E+02 -.112E+03 -.359E+02 -.529E+01 0.875E+00 0.470E+01 0.460E-05 0.248E-05 -.979E-05
0.416E+02 -.871E+02 -.272E+02 -.467E+02 0.883E+02 0.315E+02 0.511E+01 -.121E+01 -.429E+01 -.341E-04 -.112E-03 0.305E-04
0.299E+02 -.101E+03 0.239E+02 -.319E+02 0.105E+03 -.301E+02 0.217E+01 -.425E+01 0.608E+01 -.329E-04 -.104E-03 -.322E-07
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.529E+01 0.878E+00 -.470E+01 0.358E-05 0.469E-05 0.115E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.111E+03 -.349E+02 -.528E+01 0.898E+00 0.464E+01 0.144E-05 0.100E-03 0.127E-04
-.220E+02 -.129E+03 0.315E+02 0.261E+02 0.136E+03 -.326E+02 -.412E+01 -.660E+01 0.113E+01 -.176E-04 -.126E-03 0.564E-05
0.382E+02 -.838E+02 0.290E+02 -.434E+02 0.848E+02 -.333E+02 0.519E+01 -.995E+00 0.426E+01 0.678E-05 -.116E-03 0.139E-04
-.414E+02 0.111E+03 -.308E+02 0.467E+02 -.112E+03 0.354E+02 -.529E+01 0.901E+00 -.466E+01 0.162E-05 0.977E-04 -.971E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.529E+01 0.872E+00 0.470E+01 -.224E-05 0.255E-05 -.872E-05
0.330E+02 -.865E+02 -.308E+02 -.379E+02 0.876E+02 0.351E+02 0.491E+01 -.108E+01 -.430E+01 -.260E-04 -.118E-03 0.276E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.858E+00 -.469E+01 0.875E-05 0.791E-07 0.151E-04
-.412E+02 0.110E+03 0.304E+02 0.464E+02 -.111E+03 -.351E+02 -.526E+01 0.853E+00 0.465E+01 -.407E-05 0.100E-03 0.117E-04
0.996E+01 -.548E+02 -.106E+02 -.103E+02 0.495E+02 0.107E+02 0.346E+00 0.628E+01 -.190E+00 -.128E-04 0.106E-03 0.524E-05
0.520E+02 -.584E+03 -.851E+02 -.589E+02 0.597E+03 0.862E+02 0.684E+01 -.126E+02 -.117E+01 -.721E-04 -.198E-03 -.635E-04
-.220E+03 -.812E+03 -.507E+02 0.263E+03 0.828E+03 0.399E+02 -.434E+02 -.157E+02 0.109E+02 0.547E-03 -.370E-03 -.201E-04
0.118E+03 -.840E+03 0.344E+03 -.134E+03 0.855E+03 -.382E+03 0.161E+02 -.146E+02 0.386E+02 -.181E-03 -.650E-03 -.193E-04
0.320E+02 -.800E+03 -.321E+03 -.404E+02 0.814E+03 0.365E+03 0.837E+01 -.134E+02 -.447E+02 0.128E-03 -.600E-03 0.233E-03
0.201E+03 -.730E+03 -.239E+02 -.226E+03 0.736E+03 0.318E+02 0.250E+02 -.647E+01 -.786E+01 -.537E-03 -.556E-03 -.131E-03
0.109E+02 -.803E+03 -.238E+02 -.870E+01 0.847E+03 0.225E+02 -.227E+01 -.453E+02 0.139E+01 -.286E-04 0.498E-03 0.400E-04
-.242E+03 -.756E+03 0.234E+03 0.274E+03 0.764E+03 -.246E+03 -.320E+02 -.835E+01 0.121E+02 0.224E-03 -.716E-03 -.409E-03
-----------------------------------------------------------------------------------------------
-.579E+02 0.661E+02 0.335E+02 0.000E+00 0.227E-11 -.114E-12 0.580E+02 -.661E+02 -.335E+02 -.810E-04 -.905E-02 -.141E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50969 7.79205 0.68266 -0.001532 0.011310 0.005209
6.51154 9.75630 4.81924 0.003734 -0.004279 0.006602
0.76304 7.78679 2.09244 -0.012628 0.013106 0.002931
0.76588 9.71304 3.45410 -0.024776 -0.010220 -0.010020
6.59453 13.71830 4.75807 -0.029429 -0.026849 -0.041698
0.81484 13.63673 3.31756 0.073763 -0.012715 0.014446
6.52806 11.61562 0.70923 -0.017775 0.003407 -0.024798
6.47968 5.81707 4.79282 -0.000172 -0.001827 -0.003659
0.77354 11.61942 2.10806 0.006832 -0.012844 -0.034070
0.73181 5.79849 3.40152 -0.000999 0.009479 -0.006648
2.71716 16.77337 5.59748 0.042821 -0.108967 -0.037995
6.51126 7.79942 6.12334 -0.003028 0.004651 -0.004518
6.51822 9.72893 10.16893 -0.008034 -0.006291 0.000736
0.76612 7.83198 7.52103 -0.010806 -0.008620 -0.006921
0.76942 9.82196 8.79688 0.007320 -0.022844 0.028065
6.51779 13.61552 10.30633 0.024930 0.024971 -0.035780
0.78724 13.75438 8.92735 0.005374 -0.074852 -0.025069
6.52000 11.75391 6.08897 -0.002795 -0.015828 0.013912
6.48057 5.79892 10.21590 -0.000315 0.014012 0.003375
0.76956 11.82378 7.50181 -0.008641 0.003659 0.018901
0.73505 5.83042 8.82939 -0.003669 -0.003066 0.009677
2.67603 7.78732 0.68114 0.010264 0.013871 0.008727
2.67916 9.78114 4.82133 0.010577 -0.004377 -0.016921
4.59069 7.79611 2.09286 0.015428 0.004796 -0.008958
4.59491 9.72383 3.45439 0.033627 -0.022128 -0.017944
2.74399 13.74192 4.72004 0.018916 -0.233579 -0.124729
4.68011 13.65817 3.33125 -0.072478 0.024613 0.063666
2.69813 11.60254 0.73698 0.022796 -0.018322 -0.000059
2.64716 5.82453 4.79114 0.001987 -0.012016 -0.010682
4.62630 11.63227 2.10894 -0.002334 0.029606 0.039700
4.56330 5.80561 3.40182 0.007274 0.014236 -0.006071
2.67597 7.81438 6.11365 0.006371 -0.026542 0.016993
2.68034 9.72742 10.17820 0.018947 0.009690 -0.004747
4.58968 7.81168 7.51591 0.016048 0.006697 0.009547
4.59607 9.78990 8.80406 0.010645 -0.009635 0.019473
2.69538 13.58748 10.33856 -0.002596 0.007739 -0.000304
4.58681 13.70012 8.90682 0.007600 -0.020876 0.008723
2.68360 11.78256 6.08856 0.016398 0.045787 -0.025569
2.64955 5.79667 10.21698 0.002874 -0.003801 -0.000564
4.59835 11.77450 7.49827 0.015660 0.030803 0.024486
4.56362 5.81622 8.82766 0.006404 0.002116 0.004208
4.49957 16.76523 8.10647 -0.026384 -0.048616 0.020333
2.77927 15.07540 5.61464 0.027577 0.110941 0.025897
0.85476 14.93567 2.26514 -0.031803 0.003968 -0.009029
2.56421 4.52336 5.86094 0.000705 -0.000980 0.017634
0.64680 4.48933 2.34098 0.010635 0.004642 -0.002942
2.79180 14.91042 0.51862 -0.007288 0.015203 0.043625
0.98920 15.27235 8.40807 -0.064784 0.057680 -0.042709
2.56284 4.49219 0.44526 0.005660 -0.006248 0.004465
0.64861 4.54605 7.73941 0.005204 0.006086 -0.007824
6.67308 14.97384 5.80619 0.068295 0.095477 0.028244
4.72546 14.96128 2.28271 -0.018961 0.010061 -0.009513
6.39415 4.51510 5.86222 0.007873 0.000696 0.006637
4.48014 4.49773 2.33916 0.007119 0.007995 -0.001785
6.59616 14.93884 0.48912 -0.009648 0.018548 0.022242
4.54482 15.10566 8.09069 0.024171 0.087586 -0.053054
6.39554 4.49238 0.44253 0.012540 0.007527 -0.000767
4.48041 4.52702 7.74329 0.009578 0.005899 -0.005376
0.08315 15.03356 1.61725 0.001984 0.021404 -0.016351
7.15410 4.43319 6.51514 -0.003779 -0.002620 -0.004687
1.40498 4.39845 1.68841 -0.004534 0.000368 0.008291
2.01602 15.05181 1.15273 0.002391 0.005389 0.003859
0.69714 15.78860 7.61625 0.209468 0.006400 -0.065809
7.15390 4.40100 1.09474 -0.007176 -0.001880 -0.007954
1.41107 4.45065 7.09096 -0.003099 0.008377 0.004663
7.20218 15.79114 5.63443 -0.045060 -0.041303 0.069388
3.93916 15.07020 1.65427 0.025897 -0.009685 -0.011137
3.32506 4.42831 6.51036 -0.001710 0.011747 -0.002481
5.23874 4.40714 1.68694 -0.007804 -0.002104 0.008909
5.83018 15.06330 1.14444 0.035166 -0.002472 -0.008182
3.32189 4.40353 1.09712 -0.006782 -0.004002 -0.006148
5.24153 4.43818 7.09212 -0.004915 -0.002908 0.007491
3.29097 19.10104 7.17507 0.045078 0.918354 -0.078430
3.32972 17.42684 7.08673 -0.120936 0.308524 -0.017834
5.98402 17.23993 7.75691 -0.039718 -0.000594 0.033455
2.10927 17.26884 4.17554 0.022758 0.103209 0.030666
4.23313 17.16749 9.63050 -0.005984 0.022184 0.011707
1.07246 16.75583 6.21069 0.091353 -0.015539 0.079939
3.34048 20.10185 7.14844 -0.072631 -0.996607 0.076674
4.30998 17.06306 5.02863 -0.315039 -0.316784 -0.003764
-----------------------------------------------------------------------------------
total drift: 0.041352 0.013975 0.071713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7978722785 eV
energy without entropy= -445.7170816300 energy(sigma->0) = -445.77094206
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.922 0.056 1.703
2 0.723 0.929 0.061 1.713
3 0.725 0.924 0.057 1.705
4 0.723 0.934 0.063 1.720
5 0.707 0.918 0.171 1.796
6 0.714 0.915 0.154 1.783
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.593 0.883 0.452 1.928
12 0.725 0.926 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.922 0.057 1.704
15 0.724 0.919 0.060 1.703
16 0.716 0.912 0.153 1.782
17 0.707 0.914 0.182 1.803
18 0.726 0.920 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.913 0.148 1.768
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.725 0.923 0.056 1.704
25 0.723 0.933 0.062 1.719
26 0.705 0.921 0.188 1.815
27 0.716 0.906 0.152 1.774
28 0.727 0.942 0.060 1.728
29 0.707 0.914 0.148 1.769
30 0.727 0.936 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.918 0.155 1.788
37 0.706 0.912 0.177 1.794
38 0.727 0.917 0.055 1.699
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.629 0.951 0.481 2.061
43 1.241 2.961 0.006 4.208
44 1.248 2.937 0.009 4.194
45 1.247 2.933 0.009 4.189
46 1.247 2.931 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.241 2.955 0.009 4.205
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.938 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.968 0.005 4.211
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.138 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.135 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.126 0.006 0.000 0.132
74 1.012 2.061 0.006 3.080
75 1.474 3.748 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.470 3.741 0.003 5.215
79 1.472 3.731 0.006 5.208
80 1.478 3.714 0.004 5.196
--------------------------------------------------
tot 61.80 110.32 5.04 177.16
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 791.574
User time (sec): 789.870
System time (sec): 1.704
Elapsed time (sec): 791.661
Maximum memory used (kb): 1588868.
Average memory used (kb): N/A
Minor page faults: 180014
Major page faults: 0
Voluntary context switches: 8290