./iterations/neb0_image07_iter39_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 16:58:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 26 2.36 5 2.36 9 2.36
7 0.849 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.338 0.661 0.519- 76 1.60 78 1.66 43 1.66 74 1.73 80 1.93
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.36
17 0.101 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.356 0.541 0.433- 43 1.65 27 2.34 6 2.36 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.34 5 2.36 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 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 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.36 37 2.36
37 0.599 0.540 0.824- 56 1.64 36 2.36 16 2.36 40 2.39
38 0.351 0.465 0.562- 40 2.38 20 2.38 23 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.660 0.745- 77 1.59 75 1.60 56 1.62 74 1.72
43 0.365 0.596 0.515- 26 1.65 11 1.66
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.68
48 0.131 0.603 0.775- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.592 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.597 0.595 0.745- 42 1.62 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.070 0.623 0.711- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.945 0.622 0.524- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.437 0.752 0.655- 79 0.96
74 0.449 0.687 0.645- 42 1.72 11 1.73
75 0.793 0.679 0.719- 42 1.60
76 0.293 0.678 0.380- 11 1.60
77 0.548 0.680 0.879- 42 1.59
78 0.136 0.667 0.572- 11 1.66
79 0.434 0.790 0.662- 73 0.96
80 0.567 0.691 0.490- 11 1.93
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)
0.849065550 0.307611860 0.062886420
0.849693500 0.385206600 0.444498960
0.099019550 0.307357720 0.192639640
0.099030170 0.383475900 0.317592940
0.857215950 0.541560000 0.437220170
0.104430340 0.537992090 0.307641800
0.848830820 0.458801190 0.066050790
0.845409380 0.229692900 0.442068830
0.099870740 0.458695130 0.192821960
0.095235710 0.228951990 0.313894720
0.338321440 0.661419070 0.519098730
0.849490910 0.307956840 0.564959060
0.849461780 0.384225770 0.939148490
0.099326100 0.308922310 0.694129590
0.100060450 0.387357860 0.812984980
0.850528250 0.537154560 0.949396980
0.100952440 0.542012060 0.824452910
0.850939870 0.464105490 0.561401020
0.845426290 0.228958220 0.942545950
0.100127220 0.466223610 0.691995970
0.095581790 0.230003280 0.815021240
0.349088920 0.307620230 0.062938080
0.349447600 0.385460120 0.443895480
0.599113420 0.307724390 0.192600650
0.600068780 0.383695400 0.318143250
0.355647920 0.541479700 0.433094260
0.606625500 0.539583770 0.310062250
0.352144620 0.458733920 0.067832440
0.345264060 0.229493610 0.441866770
0.601792070 0.459773430 0.196135460
0.595400140 0.229313700 0.313981060
0.348879950 0.307924660 0.564702250
0.350340630 0.384419050 0.939768770
0.599093360 0.308341720 0.693520850
0.599771460 0.386372110 0.812402090
0.349687890 0.536749590 0.951516660
0.598746860 0.539922280 0.823696430
0.350519070 0.464909970 0.561828660
0.345574580 0.228939650 0.942664270
0.600826140 0.464592970 0.691620370
0.595431090 0.229656200 0.814803410
0.598541940 0.659576970 0.744540430
0.365126540 0.596257070 0.514763010
0.111984470 0.589582830 0.210142900
0.334481410 0.178061110 0.540660790
0.084150870 0.177211850 0.215992630
0.364215390 0.588996360 0.046562950
0.130524830 0.603255600 0.775472660
0.334314090 0.177380380 0.041023590
0.084482620 0.179335340 0.714159330
0.862362780 0.592413100 0.533850840
0.614526870 0.591061500 0.212234930
0.834230750 0.178328450 0.541013240
0.584533580 0.177632510 0.215917780
0.861636910 0.589753280 0.043942860
0.597472170 0.595443000 0.745274140
0.834432130 0.177399200 0.040887960
0.584348950 0.178776590 0.714514220
0.012276650 0.593630100 0.149958150
0.933435150 0.175140620 0.601270580
0.183149390 0.173740400 0.155808030
0.263513310 0.593790040 0.105721320
0.070014940 0.623338650 0.711189730
0.933384960 0.173874950 0.101106750
0.183998610 0.175678460 0.654298740
0.944991930 0.621615250 0.523913150
0.514053660 0.594345690 0.152065220
0.433585150 0.174696300 0.600912790
0.683493880 0.174103920 0.155717800
0.762584360 0.594174900 0.104748780
0.433318700 0.173963090 0.101223650
0.683699190 0.175384020 0.654418000
0.437196560 0.751834820 0.654921350
0.449384040 0.687071200 0.644867080
0.793322340 0.678976650 0.719159840
0.292803640 0.678094380 0.380027680
0.548154290 0.680263340 0.878704390
0.136252750 0.667385720 0.571855970
0.433988150 0.789753910 0.661517880
0.566592490 0.690721820 0.490365530
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)
0.84906555 0.30761186 0.06288642
0.84969350 0.38520660 0.44449896
0.09901955 0.30735772 0.19263964
0.09903017 0.38347590 0.31759294
0.85721595 0.54156000 0.43722017
0.10443034 0.53799209 0.30764180
0.84883082 0.45880119 0.06605079
0.84540938 0.22969290 0.44206883
0.09987074 0.45869513 0.19282196
0.09523571 0.22895199 0.31389472
0.33832144 0.66141907 0.51909873
0.84949091 0.30795684 0.56495906
0.84946178 0.38422577 0.93914849
0.09932610 0.30892231 0.69412959
0.10006045 0.38735786 0.81298498
0.85052825 0.53715456 0.94939698
0.10095244 0.54201206 0.82445291
0.85093987 0.46410549 0.56140102
0.84542629 0.22895822 0.94254595
0.10012722 0.46622361 0.69199597
0.09558179 0.23000328 0.81502124
0.34908892 0.30762023 0.06293808
0.34944760 0.38546012 0.44389548
0.59911342 0.30772439 0.19260065
0.60006878 0.38369540 0.31814325
0.35564792 0.54147970 0.43309426
0.60662550 0.53958377 0.31006225
0.35214462 0.45873392 0.06783244
0.34526406 0.22949361 0.44186677
0.60179207 0.45977343 0.19613546
0.59540014 0.22931370 0.31398106
0.34887995 0.30792466 0.56470225
0.35034063 0.38441905 0.93976877
0.59909336 0.30834172 0.69352085
0.59977146 0.38637211 0.81240209
0.34968789 0.53674959 0.95151666
0.59874686 0.53992228 0.82369643
0.35051907 0.46490997 0.56182866
0.34557458 0.22893965 0.94266427
0.60082614 0.46459297 0.69162037
0.59543109 0.22965620 0.81480341
0.59854194 0.65957697 0.74454043
0.36512654 0.59625707 0.51476301
0.11198447 0.58958283 0.21014290
0.33448141 0.17806111 0.54066079
0.08415087 0.17721185 0.21599263
0.36421539 0.58899636 0.04656295
0.13052483 0.60325560 0.77547266
0.33431409 0.17738038 0.04102359
0.08448262 0.17933534 0.71415933
0.86236278 0.59241310 0.53385084
0.61452687 0.59106150 0.21223493
0.83423075 0.17832845 0.54101324
0.58453358 0.17763251 0.21591778
0.86163691 0.58975328 0.04394286
0.59747217 0.59544300 0.74527414
0.83443213 0.17739920 0.04088796
0.58434895 0.17877659 0.71451422
0.01227665 0.59363010 0.14995815
0.93343515 0.17514062 0.60127058
0.18314939 0.17374040 0.15580803
0.26351331 0.59379004 0.10572132
0.07001494 0.62333865 0.71118973
0.93338496 0.17387495 0.10110675
0.18399861 0.17567846 0.65429874
0.94499193 0.62161525 0.52391315
0.51405366 0.59434569 0.15206522
0.43358515 0.17469630 0.60091279
0.68349388 0.17410392 0.15571780
0.76258436 0.59417490 0.10474878
0.43331870 0.17396309 0.10122365
0.68369919 0.17538402 0.65441800
0.43719656 0.75183482 0.65492135
0.44938404 0.68707120 0.64486708
0.79332234 0.67897665 0.71915984
0.29280364 0.67809438 0.38002768
0.54815429 0.68026334 0.87870439
0.13625275 0.66738572 0.57185597
0.43398815 0.78975391 0.66151788
0.56659249 0.69072182 0.49036553
position of ions in cartesian coordinates (Angst):
6.50647422 7.79063949 0.68151648
6.51128626 9.75581939 4.81715080
0.75879671 7.78420309 2.08768586
0.75887810 9.71198734 3.44183726
6.56893155 13.71565687 4.73826866
0.80026014 13.62529527 3.33399417
6.50467546 11.61969070 0.71580958
6.47845662 5.81724832 4.79081485
0.76531947 11.61700460 2.08966171
0.72980077 5.79848389 3.40175869
2.59259103 16.75123165 5.62560790
6.50973379 7.79937652 6.12260822
6.50951057 9.73097870 10.17779636
0.76114584 7.82382821 7.52246284
0.76677323 9.81030263 8.81052960
6.51768303 13.60408382 10.28886192
0.77360864 13.72710583 8.93481054
6.52083732 11.75402846 6.08404882
6.47858620 5.79864167 10.21461552
0.76728490 11.80767239 7.49934025
0.73245281 5.82510907 8.83259708
2.67510330 7.79085147 0.68207634
2.67785190 9.76224009 4.81061073
4.59106605 7.79348945 2.08726332
4.59838707 9.71754644 3.44780112
2.72536558 13.71362318 4.69355510
4.64863187 13.66560648 3.36022522
2.69851944 11.61798700 0.73511779
2.64579302 5.81220107 4.78862507
4.61159281 11.64431384 2.12557098
4.56261081 5.80764463 3.40269438
2.67350194 7.79856152 6.11982511
2.68469528 9.73587374 10.18451850
4.59091233 7.80912407 7.51586577
4.59610868 9.78533733 8.80421267
2.67969327 13.59382747 10.31183344
4.58825706 13.67417965 8.92661237
2.68606269 11.77440288 6.08868326
2.64817256 5.79817136 10.21589779
4.60419079 11.76637448 7.49526977
4.56284799 5.81631885 8.83023640
4.58668674 16.70457826 8.06877822
2.79800119 15.10092581 5.57862058
0.85814819 14.93189267 2.27737324
2.56316449 4.50961128 5.85928155
0.64485653 4.48810276 2.34076829
2.79101896 14.91703961 0.50461480
1.00022482 15.27817198 8.40399884
2.56188230 4.49237098 0.44458331
0.64739877 4.54188269 7.73953034
6.60837222 15.00357265 5.78548035
4.70918086 14.96934176 2.30004512
6.39279366 4.51638199 5.86310115
4.47933928 4.49875647 2.33995712
6.60280981 14.93620952 0.47622020
4.57848899 15.08030851 8.07672963
6.39433686 4.49284762 0.44311345
4.47792444 4.52773167 7.74337638
0.09407720 15.03439464 1.62513546
7.15300690 4.43564637 6.51612561
1.40349209 4.40018412 1.68853213
2.01932885 15.03844531 1.14572943
0.53653149 15.78679932 7.70734801
7.15262229 4.40359176 1.09572014
1.40999975 4.44926781 7.09080556
7.24156766 15.74315214 5.67778302
3.93924460 15.05251781 1.64797033
3.32260636 4.42439343 6.51224814
5.23768195 4.40939070 1.68755429
5.84376021 15.04819235 1.13518976
3.32056453 4.40582401 1.09698701
5.23925526 4.44181077 7.09209801
3.35028096 19.04111902 7.09755295
3.44367484 17.40090263 6.98859221
6.07930842 17.19589843 7.79372217
2.24378357 17.17355389 4.11845878
4.20056114 17.22848540 9.52274794
1.04411845 16.90234422 6.19735183
3.32569459 20.00146548 7.16904126
4.34185491 17.49335896 5.31421874
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2355
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) : 0.2101791E+04 (-0.1160283E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -37774.71323633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11178175
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01412128
eigenvalues EBANDS = -531.52502903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.79094076 eV
energy without entropy = 2101.77681949 energy(sigma->0) = 2101.78623367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239808E+04 (-0.2150541E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -37774.71323633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11178175
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01773753
eigenvalues EBANDS = -2771.33628994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.01670390 eV
energy without entropy = -138.03444143 energy(sigma->0) = -138.02261641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3263719E+03 (-0.3214363E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -37774.71323633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11178175
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03089127
eigenvalues EBANDS = -3097.65952113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.38856388 eV
energy without entropy = -464.35767261 energy(sigma->0) = -464.37826679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1273649E+02 (-0.1268916E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -37774.71323633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11178175
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03082148
eigenvalues EBANDS = -3110.39608491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.12505787 eV
energy without entropy = -477.09423639 energy(sigma->0) = -477.11478405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4911583E+00 (-0.4908687E+00)
number of electron 326.0000024 magnetization
augmentation part 12.2358275 magnetization
Broyden mixing:
rms(total) = 0.42859E+01 rms(broyden)= 0.42825E+01
rms(prec ) = 0.44812E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -37774.71323633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11178175
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03086258
eigenvalues EBANDS = -3110.88720208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.61621614 eV
energy without entropy = -477.58535357 energy(sigma->0) = -477.60592862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2906368E+02 (-0.1479721E+02)
number of electron 326.0000009 magnetization
augmentation part 9.3643576 magnetization
Broyden mixing:
rms(total) = 0.27165E+01 rms(broyden)= 0.27141E+01
rms(prec ) = 0.27709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8962
0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38183.42750201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58906738
PAW double counting = 19891.26691534 -19222.38895694
entropy T*S EENTRO = 0.03370622
eigenvalues EBANDS = -2693.32358989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.55253549 eV
energy without entropy = -448.58624171 energy(sigma->0) = -448.56377090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2750049E+01 (-0.2564111E+01)
number of electron 326.0000018 magnetization
augmentation part 8.8502117 magnetization
Broyden mixing:
rms(total) = 0.12708E+01 rms(broyden)= 0.12705E+01
rms(prec ) = 0.13022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
1.0979 1.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38225.03259194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30408190
PAW double counting = 26781.51091939 -26112.46298450
entropy T*S EENTRO = -0.02111404
eigenvalues EBANDS = -2652.79862140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80248617 eV
energy without entropy = -445.78137213 energy(sigma->0) = -445.79544816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4646006E+00 (-0.1132692E+01)
number of electron 326.0000035 magnetization
augmentation part 9.4660749 magnetization
Broyden mixing:
rms(total) = 0.98151E+00 rms(broyden)= 0.97724E+00
rms(prec ) = 0.10934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
1.5795 0.7744 0.7744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38231.37037533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.83105539
PAW double counting = 30669.12918275 -29999.36585197
entropy T*S EENTRO = -0.02140115
eigenvalues EBANDS = -2649.16752088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26708677 eV
energy without entropy = -446.24568562 energy(sigma->0) = -446.25995305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.9464968E-01 (-0.6000169E+00)
number of electron 326.0000014 magnetization
augmentation part 9.0928064 magnetization
Broyden mixing:
rms(total) = 0.64959E+00 rms(broyden)= 0.64338E+00
rms(prec ) = 0.70215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
2.1924 0.8945 0.8945 0.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38259.58294740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75417534
PAW double counting = 32558.08343392 -31888.74605373
entropy T*S EENTRO = 0.00353865
eigenvalues EBANDS = -2623.57170764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.36173645 eV
energy without entropy = -446.36527509 energy(sigma->0) = -446.36291600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3306434E+00 (-0.1284943E+00)
number of electron 326.0000011 magnetization
augmentation part 9.0237061 magnetization
Broyden mixing:
rms(total) = 0.54565E+00 rms(broyden)= 0.54532E+00
rms(prec ) = 0.60708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
2.2701 1.0194 1.0194 0.5792 0.5792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38287.69507931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25921713
PAW double counting = 34621.83005340 -33952.62046305
entropy T*S EENTRO = 0.00338966
eigenvalues EBANDS = -2597.50603535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.03109308 eV
energy without entropy = -446.03448275 energy(sigma->0) = -446.03222297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.6249826E+00 (-0.5627590E-01)
number of electron 326.0000014 magnetization
augmentation part 9.0676838 magnetization
Broyden mixing:
rms(total) = 0.38021E+00 rms(broyden)= 0.38014E+00
rms(prec ) = 0.43455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0820
2.3897 1.1391 1.1391 0.6906 0.6906 0.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38288.21622478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27633253
PAW double counting = 34603.06286644 -33933.57099162
entropy T*S EENTRO = 0.00759464
eigenvalues EBANDS = -2596.66351208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40611047 eV
energy without entropy = -445.41370510 energy(sigma->0) = -445.40864201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1369094E+00 (-0.1802804E+00)
number of electron 326.0000024 magnetization
augmentation part 9.2617829 magnetization
Broyden mixing:
rms(total) = 0.19905E+00 rms(broyden)= 0.19392E+00
rms(prec ) = 0.21813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.5145 1.3375 0.9790 0.9790 0.6514 0.6514 0.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38290.86945274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36630823
PAW double counting = 34587.07875189 -33917.46709084
entropy T*S EENTRO = -0.06529198
eigenvalues EBANDS = -2594.01025004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26920106 eV
energy without entropy = -445.20390908 energy(sigma->0) = -445.24743707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2000748E-01 (-0.1150550E-01)
number of electron 326.0000019 magnetization
augmentation part 9.1710729 magnetization
Broyden mixing:
rms(total) = 0.11638E+00 rms(broyden)= 0.11492E+00
rms(prec ) = 0.13190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9786
2.5163 1.3983 0.9505 0.9505 0.6614 0.6614 0.4599 0.2307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38293.57892786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68282387
PAW double counting = 34716.99857930 -34047.42920948
entropy T*S EENTRO = -0.01904402
eigenvalues EBANDS = -2591.64125476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28920854 eV
energy without entropy = -445.27016452 energy(sigma->0) = -445.28286053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1149073E-01 (-0.1512290E-02)
number of electron 326.0000019 magnetization
augmentation part 9.1749308 magnetization
Broyden mixing:
rms(total) = 0.77538E-01 rms(broyden)= 0.77535E-01
rms(prec ) = 0.88680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
2.4481 2.4481 0.9492 0.9492 0.7950 0.7950 0.6588 0.6588 0.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38293.95756080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69062068
PAW double counting = 34710.30265685 -34040.72520092
entropy T*S EENTRO = -0.02156371
eigenvalues EBANDS = -2591.26449433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27771781 eV
energy without entropy = -445.25615410 energy(sigma->0) = -445.27052991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1286618E-02 (-0.1417611E-02)
number of electron 326.0000021 magnetization
augmentation part 9.2145489 magnetization
Broyden mixing:
rms(total) = 0.60406E-01 rms(broyden)= 0.59254E-01
rms(prec ) = 0.66349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.6671 2.3925 1.0489 1.0489 0.8607 0.8607 0.6313 0.6313 0.6306 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38295.24081491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74596730
PAW double counting = 34619.98487477 -33950.36562379
entropy T*S EENTRO = -0.04711419
eigenvalues EBANDS = -2590.05411803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27900443 eV
energy without entropy = -445.23189024 energy(sigma->0) = -445.26329970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8821644E-03 (-0.5671020E-03)
number of electron 326.0000020 magnetization
augmentation part 9.1878388 magnetization
Broyden mixing:
rms(total) = 0.26076E-01 rms(broyden)= 0.25563E-01
rms(prec ) = 0.30466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
2.6806 2.4482 1.0910 1.0910 0.8815 0.8815 0.6600 0.6600 0.5549 0.5549
0.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38296.10650899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81959186
PAW double counting = 34649.05281465 -33979.45200801
entropy T*S EENTRO = -0.03111718
eigenvalues EBANDS = -2589.26048335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27988660 eV
energy without entropy = -445.24876942 energy(sigma->0) = -445.26951420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2089615E-02 (-0.2882124E-03)
number of electron 326.0000019 magnetization
augmentation part 9.1809812 magnetization
Broyden mixing:
rms(total) = 0.40666E-01 rms(broyden)= 0.40606E-01
rms(prec ) = 0.46769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
2.9395 2.4584 1.1410 1.1410 1.1037 1.1037 0.7298 0.7298 0.6150 0.6150
0.7101 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38296.61729089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84398687
PAW double counting = 34654.75250115 -33985.15978946
entropy T*S EENTRO = -0.02844742
eigenvalues EBANDS = -2588.77076089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28197621 eV
energy without entropy = -445.25352879 energy(sigma->0) = -445.27249374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.1010309E-02 (-0.2115432E-03)
number of electron 326.0000021 magnetization
augmentation part 9.2068766 magnetization
Broyden mixing:
rms(total) = 0.30695E-01 rms(broyden)= 0.30086E-01
rms(prec ) = 0.34644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.9274 2.4566 1.2281 1.2281 1.1501 1.1501 0.7281 0.7281 0.6142 0.6142
0.6793 0.4078 0.4670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38296.92463662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84116406
PAW double counting = 34637.21775156 -33967.61601220
entropy T*S EENTRO = -0.04261134
eigenvalues EBANDS = -2588.45646639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28298652 eV
energy without entropy = -445.24037518 energy(sigma->0) = -445.26878274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1023615E-02 (-0.1053884E-03)
number of electron 326.0000021 magnetization
augmentation part 9.2061291 magnetization
Broyden mixing:
rms(total) = 0.24360E-01 rms(broyden)= 0.24355E-01
rms(prec ) = 0.27924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
2.8464 2.4582 1.5245 1.5245 1.1411 1.1411 0.8526 0.8526 0.6939 0.6939
0.6024 0.6024 0.7428 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38297.17444452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85155570
PAW double counting = 34643.54309871 -33973.94835754
entropy T*S EENTRO = -0.04125060
eigenvalues EBANDS = -2588.21243630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28401013 eV
energy without entropy = -445.24275953 energy(sigma->0) = -445.27025993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1038321E-02 (-0.4385036E-04)
number of electron 326.0000020 magnetization
augmentation part 9.2027550 magnetization
Broyden mixing:
rms(total) = 0.16094E-01 rms(broyden)= 0.16082E-01
rms(prec ) = 0.18626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
3.2934 2.3676 1.7603 1.7603 1.1100 1.1100 0.9264 0.9264 0.7112 0.7112
0.6062 0.6062 0.6528 0.6528 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38297.28973115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85873889
PAW double counting = 34651.33893652 -33981.75527076
entropy T*S EENTRO = -0.03969252
eigenvalues EBANDS = -2588.09585385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28504845 eV
energy without entropy = -445.24535593 energy(sigma->0) = -445.27181761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1016646E-02 (-0.5381277E-04)
number of electron 326.0000020 magnetization
augmentation part 9.1941205 magnetization
Broyden mixing:
rms(total) = 0.10083E-01 rms(broyden)= 0.98010E-02
rms(prec ) = 0.11056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
3.4510 2.5211 2.0869 1.3785 0.9261 0.9261 1.0857 1.0857 0.6065 0.6065
0.7022 0.7022 0.8499 0.8499 0.6582 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38297.45139807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87756038
PAW double counting = 34661.93223650 -33992.35528907
entropy T*S EENTRO = -0.03465103
eigenvalues EBANDS = -2587.95234823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28606510 eV
energy without entropy = -445.25141408 energy(sigma->0) = -445.27451476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6032492E-03 (-0.2479662E-04)
number of electron 326.0000020 magnetization
augmentation part 9.1991840 magnetization
Broyden mixing:
rms(total) = 0.74641E-02 rms(broyden)= 0.73904E-02
rms(prec ) = 0.86937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
3.2837 3.0166 2.5301 1.3106 1.3106 1.1021 1.1021 1.1289 1.0306 0.6083
0.6083 0.7126 0.7126 0.7776 0.7776 0.6913 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38297.44028931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87345041
PAW double counting = 34659.16311479 -33989.58285317
entropy T*S EENTRO = -0.03807484
eigenvalues EBANDS = -2587.95984065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28666835 eV
energy without entropy = -445.24859351 energy(sigma->0) = -445.27397674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.8603692E-03 (-0.3757159E-04)
number of electron 326.0000020 magnetization
augmentation part 9.1968665 magnetization
Broyden mixing:
rms(total) = 0.31547E-02 rms(broyden)= 0.31083E-02
rms(prec ) = 0.33345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
3.5579 3.5579 2.4974 1.4228 1.4228 0.9768 0.9768 1.1414 1.1414 0.6075
0.6075 0.7112 0.7112 0.8103 0.8103 0.4090 0.7666 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38297.32945693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87444704
PAW double counting = 34661.61017927 -33992.02755395
entropy T*S EENTRO = -0.03641795
eigenvalues EBANDS = -2588.07655062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28752872 eV
energy without entropy = -445.25111077 energy(sigma->0) = -445.27538940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2613667E-03 (-0.5059593E-05)
number of electron 326.0000020 magnetization
augmentation part 9.1965242 magnetization
Broyden mixing:
rms(total) = 0.25062E-02 rms(broyden)= 0.24962E-02
rms(prec ) = 0.26592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
4.7853 3.1605 2.5190 1.7297 1.7297 1.0445 1.0445 1.1447 1.1447 0.6079
0.6079 0.7120 0.7120 0.8544 0.8544 0.4090 0.6789 0.6789 0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38297.18153342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87012936
PAW double counting = 34660.83334447 -33991.25047235
entropy T*S EENTRO = -0.03616002
eigenvalues EBANDS = -2588.22092255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28779009 eV
energy without entropy = -445.25163007 energy(sigma->0) = -445.27573675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1540785E-03 (-0.1212806E-04)
number of electron 326.0000020 magnetization
augmentation part 9.1961130 magnetization
Broyden mixing:
rms(total) = 0.26999E-02 rms(broyden)= 0.26950E-02
rms(prec ) = 0.29639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
5.4857 2.8333 2.4790 1.8766 1.8766 1.0203 1.0203 1.1420 1.1420 0.8874
0.8874 0.6080 0.6080 0.4090 0.7202 0.7202 0.7480 0.7480 0.6631 0.6631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38297.11420568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87062741
PAW double counting = 34659.71764506 -33990.13556339
entropy T*S EENTRO = -0.03591922
eigenvalues EBANDS = -2588.28835277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28794416 eV
energy without entropy = -445.25202495 energy(sigma->0) = -445.27597109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2552697E-04 (-0.9392223E-06)
number of electron 326.0000020 magnetization
augmentation part 9.1965160 magnetization
Broyden mixing:
rms(total) = 0.14452E-02 rms(broyden)= 0.14422E-02
rms(prec ) = 0.15435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
6.1222 3.0291 2.4438 1.9600 1.9600 1.0066 1.0066 1.2805 1.0873 1.0873
0.9467 0.9467 0.9689 0.6078 0.6078 0.7131 0.7131 0.4090 0.7000 0.7000
0.6848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38297.11135319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87095857
PAW double counting = 34658.49084311 -33988.90833798
entropy T*S EENTRO = -0.03618773
eigenvalues EBANDS = -2588.29171690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28796969 eV
energy without entropy = -445.25178196 energy(sigma->0) = -445.27590712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.6750776E-04 (-0.1353724E-05)
number of electron 326.0000020 magnetization
augmentation part 9.1967335 magnetization
Broyden mixing:
rms(total) = 0.95791E-03 rms(broyden)= 0.95766E-03
rms(prec ) = 0.10631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
6.8009 2.9572 2.3838 2.1739 2.1739 1.0087 1.0087 1.2516 1.2516 1.0750
1.0750 0.6079 0.6079 0.4090 0.7144 0.7144 0.8623 0.8623 0.7699 0.7699
0.6666 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38297.00177542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86828908
PAW double counting = 34656.64089458 -33987.05710112
entropy T*S EENTRO = -0.03617172
eigenvalues EBANDS = -2588.39999702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28803720 eV
energy without entropy = -445.25186548 energy(sigma->0) = -445.27597996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1291139E-04 (-0.2958590E-06)
number of electron 326.0000020 magnetization
augmentation part 9.1968586 magnetization
Broyden mixing:
rms(total) = 0.42033E-03 rms(broyden)= 0.41728E-03
rms(prec ) = 0.45913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
6.9162 2.8828 2.4475 2.2844 2.2844 1.2598 1.2598 1.0077 1.0077 1.1386
1.1386 0.6079 0.6079 0.4090 0.7123 0.7123 0.8060 0.8060 0.8540 0.8540
0.7036 0.7036 0.6623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38296.98160451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86841692
PAW double counting = 34656.44553478 -33986.86173893
entropy T*S EENTRO = -0.03628225
eigenvalues EBANDS = -2588.42020054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28805011 eV
energy without entropy = -445.25176786 energy(sigma->0) = -445.27595603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1243397E-04 (-0.1264307E-06)
number of electron 326.0000020 magnetization
augmentation part 9.1969425 magnetization
Broyden mixing:
rms(total) = 0.18670E-03 rms(broyden)= 0.18489E-03
rms(prec ) = 0.20902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
7.5585 3.0050 3.0050 2.5221 1.6714 1.6714 1.3397 1.3397 1.0115 1.0115
1.1091 1.1091 0.6079 0.6079 0.4090 0.7138 0.7138 0.8607 0.8607 0.8420
0.8420 0.7118 0.7118 0.6650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38296.94409928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86784398
PAW double counting = 34656.26537080 -33986.68135872
entropy T*S EENTRO = -0.03632033
eigenvalues EBANDS = -2588.45732341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28806255 eV
energy without entropy = -445.25174222 energy(sigma->0) = -445.27595577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1459857E-04 (-0.1530523E-06)
number of electron 326.0000020 magnetization
augmentation part 9.1969510 magnetization
Broyden mixing:
rms(total) = 0.17355E-03 rms(broyden)= 0.17342E-03
rms(prec ) = 0.19146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4470
7.6065 3.1633 3.1633 2.4587 1.8069 1.8069 1.0083 1.0083 1.1756 1.1756
1.1661 1.1661 0.9713 0.9713 0.6079 0.6079 0.4090 0.7134 0.7134 0.8363
0.8363 0.7319 0.7319 0.6693 0.6693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38296.89552188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86722793
PAW double counting = 34656.21864644 -33986.63465933
entropy T*S EENTRO = -0.03632136
eigenvalues EBANDS = -2588.50527335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28807714 eV
energy without entropy = -445.25175578 energy(sigma->0) = -445.27597002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3890356E-05 (-0.3925527E-07)
number of electron 326.0000020 magnetization
augmentation part 9.1969510 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23597.81595021
-Hartree energ DENC = -38296.88368882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86718768
PAW double counting = 34656.22472980 -33986.64073661
entropy T*S EENTRO = -0.03634728
eigenvalues EBANDS = -2588.51705024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28808103 eV
energy without entropy = -445.25173376 energy(sigma->0) = -445.27596527
--------------------------------------------------------------------------------------------------------
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 -89.7061 2 -89.7325 3 -89.7015 4 -89.7010 5 -89.8614
6 -89.8402 7 -89.5618 8 -90.0524 9 -89.5727 10 -90.0448
11 -90.6679 12 -89.6768 13 -89.7156 14 -89.6970 15 -89.7923
16 -89.8126 17 -89.8495 18 -89.6900 19 -90.0395 20 -89.7368
21 -90.0538 22 -89.7031 23 -89.7609 24 -89.7063 25 -89.7017
26 -89.9097 27 -89.8287 28 -89.5398 29 -90.0593 30 -89.5696
31 -90.0455 32 -89.6877 33 -89.7168 34 -89.6853 35 -89.7634
36 -89.7863 37 -89.9862 38 -89.7291 39 -90.0397 40 -89.7288
41 -90.0500 42 -90.6252 43 -76.3491 44 -76.6047 45 -76.8417
46 -76.8385 47 -76.5577 48 -76.3002 49 -76.8397 50 -76.8455
51 -76.4272 52 -76.6020 53 -76.8316 54 -76.8375 55 -76.6117
56 -76.6871 57 -76.8402 58 -76.8343 59 -39.8129 60 -40.1436
61 -40.1738 62 -39.7511 63 -40.1079 64 -40.1720 65 -40.1497
66 -40.2850 67 -39.7554 68 -40.1540 69 -40.1716 70 -39.7931
71 -40.1735 72 -40.1406 73 -38.2503 74 -69.3364 75 -80.8235
76 -80.2361 77 -80.6710 78 -80.6882 79 -78.1953 80 -80.2140
E-fermi : -0.7301 XC(G=0): -5.5307 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2025 2.00000
2 -24.9946 2.00000
3 -24.6683 2.00000
4 -24.3019 2.00000
5 -23.6073 2.00000
6 -22.5516 2.00000
7 -21.5759 2.00000
8 -21.5323 2.00000
9 -21.4064 2.00000
10 -21.0457 2.00000
11 -21.0439 2.00000
12 -21.0428 2.00000
13 -21.0393 2.00000
14 -20.8263 2.00000
15 -20.8104 2.00000
16 -20.7773 2.00000
17 -20.6893 2.00000
18 -20.6062 2.00000
19 -20.5458 2.00000
20 -20.4831 2.00000
21 -20.3483 2.00000
22 -20.2492 2.00000
23 -15.7777 2.00000
24 -12.2190 2.00000
25 -11.5449 2.00000
26 -11.2293 2.00000
27 -11.1418 2.00000
28 -10.8471 2.00000
29 -10.7924 2.00000
30 -10.5917 2.00000
31 -10.5116 2.00000
32 -10.3024 2.00000
33 -10.2834 2.00000
34 -10.1848 2.00000
35 -10.1649 2.00000
36 -10.0931 2.00000
37 -10.0580 2.00000
38 -9.9523 2.00000
39 -9.9006 2.00000
40 -9.8909 2.00000
41 -9.6097 2.00000
42 -9.5413 2.00000
43 -9.4901 2.00000
44 -9.4694 2.00000
45 -9.3515 2.00000
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47 -9.1974 2.00000
48 -9.0217 2.00000
49 -8.9458 2.00000
50 -8.7440 2.00000
51 -8.7096 2.00000
52 -8.5887 2.00000
53 -8.5362 2.00000
54 -8.3761 2.00000
55 -8.2474 2.00000
56 -7.9895 2.00000
57 -7.9764 2.00000
58 -7.8463 2.00000
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60 -7.6491 2.00000
61 -7.5530 2.00000
62 -7.5017 2.00000
63 -7.4784 2.00000
64 -7.3756 2.00000
65 -7.1851 2.00000
66 -7.0495 2.00000
67 -6.9836 2.00000
68 -6.9016 2.00000
69 -6.8674 2.00000
70 -6.8226 2.00000
71 -6.7823 2.00000
72 -6.7394 2.00000
73 -6.7027 2.00000
74 -6.5910 2.00000
75 -6.5424 2.00000
76 -6.4883 2.00000
77 -6.3762 2.00000
78 -6.2268 2.00000
79 -6.1984 2.00000
80 -6.1245 2.00000
81 -6.0351 2.00000
82 -5.8549 2.00000
83 -5.7551 2.00000
84 -5.7057 2.00000
85 -5.6682 2.00000
86 -5.6018 2.00000
87 -5.5773 2.00000
88 -5.5283 2.00000
89 -5.4978 2.00000
90 -5.4491 2.00000
91 -5.4256 2.00000
92 -5.2348 2.00000
93 -5.1917 2.00000
94 -5.1315 2.00000
95 -5.0564 2.00000
96 -4.9629 2.00000
97 -4.8941 2.00000
98 -4.8771 2.00000
99 -4.8641 2.00000
100 -4.8607 2.00000
101 -4.7400 2.00000
102 -4.6889 2.00000
103 -4.6450 2.00000
104 -4.5908 2.00000
105 -4.5749 2.00000
106 -4.5604 2.00000
107 -4.5172 2.00000
108 -4.4936 2.00000
109 -4.4815 2.00000
110 -4.4528 2.00000
111 -4.4224 2.00000
112 -4.3302 2.00000
113 -4.3145 2.00000
114 -4.3005 2.00000
115 -4.2347 2.00000
116 -4.2199 2.00000
117 -4.1704 2.00000
118 -4.0885 2.00000
119 -4.0333 2.00000
120 -3.9656 2.00000
121 -3.9598 2.00000
122 -3.9334 2.00000
123 -3.9072 2.00000
124 -3.8206 2.00000
125 -3.7407 2.00000
126 -3.6471 2.00000
127 -3.5806 2.00000
128 -3.5670 2.00000
129 -3.5537 2.00000
130 -3.4686 2.00000
131 -3.3970 2.00000
132 -3.3588 2.00000
133 -3.3408 2.00000
134 -3.2960 2.00000
135 -3.2866 2.00000
136 -3.0514 2.00000
137 -3.0143 2.00000
138 -2.5227 2.00000
139 -2.5092 2.00000
140 -2.4945 2.00000
141 -2.3961 2.00000
142 -2.3844 2.00000
143 -2.3362 2.00000
144 -2.2924 2.00000
145 -2.2105 2.00000
146 -2.1939 2.00000
147 -2.1878 2.00000
148 -2.1515 2.00000
149 -2.1080 2.00000
150 -2.0977 2.00000
151 -2.0770 2.00000
152 -2.0424 2.00000
153 -1.9325 2.00000
154 -1.9149 2.00000
155 -1.8218 2.00000
156 -1.8081 2.00000
157 -1.6848 2.00000
158 -1.6198 2.00000
159 -1.5055 2.00000
160 -1.3122 2.00031
161 -1.0464 2.04787
162 -0.8322 1.75112
163 -0.6795 0.58624
164 -0.5134 -0.06358
165 0.4453 -0.00000
166 0.7695 -0.00000
167 0.7750 -0.00000
168 0.8327 -0.00000
169 0.8474 -0.00000
170 0.8489 -0.00000
171 1.0214 -0.00000
172 1.0442 -0.00000
173 1.0935 -0.00000
174 1.1227 -0.00000
175 1.1782 -0.00000
176 1.3307 -0.00000
177 1.3539 -0.00000
178 1.5054 -0.00000
179 1.6825 -0.00000
180 1.7276 -0.00000
181 1.8324 -0.00000
182 1.8421 -0.00000
183 2.2018 -0.00000
184 2.2091 -0.00000
185 2.2765 -0.00000
186 2.3663 -0.00000
187 2.3860 -0.00000
188 2.4116 -0.00000
189 2.5306 -0.00000
190 2.5714 -0.00000
191 2.6031 -0.00000
192 2.6207 -0.00000
193 2.6580 -0.00000
194 2.6991 -0.00000
195 2.7209 -0.00000
196 2.9393 -0.00000
197 2.9498 -0.00000
198 2.9996 -0.00000
199 3.1158 -0.00000
200 3.2403 -0.00000
201 3.3014 -0.00000
202 3.3185 -0.00000
203 3.3339 -0.00000
204 3.3534 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2002 2.00000
2 -24.9958 2.00000
3 -24.6682 2.00000
4 -24.3008 2.00000
5 -23.6067 2.00000
6 -22.5506 2.00000
7 -21.4198 2.00000
8 -21.4164 2.00000
9 -21.3860 2.00000
10 -21.3833 2.00000
11 -21.2429 2.00000
12 -21.2225 2.00000
13 -20.7745 2.00000
14 -20.7271 2.00000
15 -20.7241 2.00000
16 -20.6918 2.00000
17 -20.6882 2.00000
18 -20.6838 2.00000
19 -20.4908 2.00000
20 -20.4228 2.00000
21 -20.4086 2.00000
22 -20.3336 2.00000
23 -15.7767 2.00000
24 -11.6947 2.00000
25 -11.6812 2.00000
26 -11.0760 2.00000
27 -11.0551 2.00000
28 -10.8642 2.00000
29 -10.8046 2.00000
30 -10.6873 2.00000
31 -10.6694 2.00000
32 -10.6380 2.00000
33 -10.5079 2.00000
34 -10.4157 2.00000
35 -10.3908 2.00000
36 -10.2367 2.00000
37 -10.1589 2.00000
38 -10.1426 2.00000
39 -10.1210 2.00000
40 -9.6710 2.00000
41 -9.5881 2.00000
42 -9.5591 2.00000
43 -9.4472 2.00000
44 -9.4220 2.00000
45 -9.3146 2.00000
46 -9.2579 2.00000
47 -9.2528 2.00000
48 -9.2226 2.00000
49 -9.1401 2.00000
50 -8.6644 2.00000
51 -8.5410 2.00000
52 -8.5298 2.00000
53 -8.3113 2.00000
54 -8.2995 2.00000
55 -8.2372 2.00000
56 -8.1580 2.00000
57 -7.9674 2.00000
58 -7.8178 2.00000
59 -7.6746 2.00000
60 -7.4169 2.00000
61 -7.3998 2.00000
62 -7.3820 2.00000
63 -7.3171 2.00000
64 -7.2612 2.00000
65 -7.2110 2.00000
66 -7.1475 2.00000
67 -6.9944 2.00000
68 -6.8342 2.00000
69 -6.7419 2.00000
70 -6.7124 2.00000
71 -6.5322 2.00000
72 -6.5024 2.00000
73 -6.4234 2.00000
74 -6.3472 2.00000
75 -6.2300 2.00000
76 -6.0898 2.00000
77 -5.9392 2.00000
78 -5.9032 2.00000
79 -5.8522 2.00000
80 -5.8035 2.00000
81 -5.7905 2.00000
82 -5.7565 2.00000
83 -5.6971 2.00000
84 -5.6522 2.00000
85 -5.5823 2.00000
86 -5.5284 2.00000
87 -5.4148 2.00000
88 -5.3478 2.00000
89 -5.3309 2.00000
90 -5.2987 2.00000
91 -5.2538 2.00000
92 -5.2355 2.00000
93 -5.2284 2.00000
94 -5.1599 2.00000
95 -5.1094 2.00000
96 -5.0637 2.00000
97 -5.0435 2.00000
98 -5.0287 2.00000
99 -4.9033 2.00000
100 -4.8624 2.00000
101 -4.8475 2.00000
102 -4.8053 2.00000
103 -4.7800 2.00000
104 -4.7712 2.00000
105 -4.7354 2.00000
106 -4.6372 2.00000
107 -4.5838 2.00000
108 -4.5460 2.00000
109 -4.4793 2.00000
110 -4.4584 2.00000
111 -4.4195 2.00000
112 -4.3900 2.00000
113 -4.3685 2.00000
114 -4.3238 2.00000
115 -4.2919 2.00000
116 -4.2536 2.00000
117 -4.1876 2.00000
118 -4.1498 2.00000
119 -4.1188 2.00000
120 -4.0735 2.00000
121 -4.0429 2.00000
122 -3.9307 2.00000
123 -3.8883 2.00000
124 -3.8112 2.00000
125 -3.7752 2.00000
126 -3.7437 2.00000
127 -3.7411 2.00000
128 -3.7229 2.00000
129 -3.6739 2.00000
130 -3.6529 2.00000
131 -3.5348 2.00000
132 -3.4882 2.00000
133 -3.2968 2.00000
134 -3.2380 2.00000
135 -3.2139 2.00000
136 -3.1973 2.00000
137 -3.1259 2.00000
138 -3.1030 2.00000
139 -2.9597 2.00000
140 -2.9380 2.00000
141 -2.9291 2.00000
142 -2.8825 2.00000
143 -2.7696 2.00000
144 -2.7626 2.00000
145 -2.5463 2.00000
146 -2.4877 2.00000
147 -2.4183 2.00000
148 -2.3869 2.00000
149 -2.3447 2.00000
150 -2.1959 2.00000
151 -2.1898 2.00000
152 -2.0762 2.00000
153 -2.0729 2.00000
154 -2.0243 2.00000
155 -2.0038 2.00000
156 -1.9011 2.00000
157 -1.8968 2.00000
158 -1.7835 2.00000
159 -1.7765 2.00000
160 -1.7124 2.00000
161 -1.6936 2.00000
162 -1.5604 2.00000
163 -1.5575 2.00000
164 -0.6827 0.61110
165 0.5160 -0.00000
166 0.5211 -0.00000
167 0.9880 -0.00000
168 0.9906 -0.00000
169 1.6249 -0.00000
170 1.6920 -0.00000
171 1.7540 -0.00000
172 1.7604 -0.00000
173 1.7778 -0.00000
174 1.7988 -0.00000
175 1.9249 -0.00000
176 1.9377 -0.00000
177 2.1209 -0.00000
178 2.1381 -0.00000
179 2.3147 -0.00000
180 2.3431 -0.00000
181 2.3839 -0.00000
182 2.4058 -0.00000
183 2.5018 -0.00000
184 2.5070 -0.00000
185 2.5155 -0.00000
186 2.5336 -0.00000
187 2.5426 -0.00000
188 2.5576 -0.00000
189 2.7353 -0.00000
190 2.7369 -0.00000
191 2.7754 -0.00000
192 2.7944 -0.00000
193 2.9539 -0.00000
194 2.9833 -0.00000
195 3.4550 -0.00000
196 3.4756 -0.00000
197 3.5520 -0.00000
198 3.5581 -0.00000
199 3.6196 -0.00000
200 3.6385 -0.00000
201 3.6575 -0.00000
202 3.6615 -0.00000
203 3.7543 -0.00000
204 3.8204 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2019 2.00000
2 -24.9942 2.00000
3 -24.6679 2.00000
4 -24.3016 2.00000
5 -23.6068 2.00000
6 -22.5511 2.00000
7 -21.5596 2.00000
8 -21.5495 2.00000
9 -21.4061 2.00000
10 -21.0448 2.00000
11 -21.0441 2.00000
12 -21.0429 2.00000
13 -21.0396 2.00000
14 -20.8262 2.00000
15 -20.8104 2.00000
16 -20.7793 2.00000
17 -20.6884 2.00000
18 -20.5832 2.00000
19 -20.5671 2.00000
20 -20.4820 2.00000
21 -20.3439 2.00000
22 -20.2529 2.00000
23 -15.7776 2.00000
24 -11.9725 2.00000
25 -11.9368 2.00000
26 -11.3380 2.00000
27 -11.2952 2.00000
28 -10.7382 2.00000
29 -10.6379 2.00000
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31 -10.2471 2.00000
32 -10.1940 2.00000
33 -10.1914 2.00000
34 -10.1413 2.00000
35 -10.0626 2.00000
36 -10.0458 2.00000
37 -10.0213 2.00000
38 -9.9943 2.00000
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60 -7.5887 2.00000
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63 -7.3548 2.00000
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70 -6.7137 2.00000
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80 -6.0883 2.00000
81 -6.0248 2.00000
82 -5.9894 2.00000
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84 -5.7677 2.00000
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86 -5.6128 2.00000
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91 -5.3020 2.00000
92 -5.2886 2.00000
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95 -5.2300 2.00000
96 -5.1835 2.00000
97 -5.1072 2.00000
98 -5.0951 2.00000
99 -4.9954 2.00000
100 -4.9240 2.00000
101 -4.8164 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29728.33019-35415.33596 29284.75582 122.36078 34.20166 76.28284
Hartree 34137.93241-29068.39189 33227.27436 49.17504 36.48195 57.41558
E(xc) -1328.22237 -1329.59127 -1327.42445 0.33070 -0.06921 -0.03444
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n-local 894.71572 904.84940 909.70554 -0.65175 -0.07154 2.01496
augment -23.00557 -19.98710 -24.63749 -0.46702 0.14860 1.08015
Kinetic 4568.22877 4548.58564 4499.70131 -3.47717 4.88954 0.28017
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1978310 -20.0727355 -17.6380401 -1.6874393 -0.7118322 -1.3547146
in kB -3.1977280 -15.2905507 -13.4359039 -1.2854190 -0.5422433 -1.0319636
external PRESSURE = -10.6413942 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.259E+02 0.626E+03 0.501E+02 -.495E+02 -.647E+03 -.564E+02 0.236E+02 0.211E+02 0.634E+01 -.331E-04 0.768E-03 -.341E-03
0.261E+02 0.627E+03 -.498E+02 -.499E+02 -.648E+03 0.563E+02 0.238E+02 0.209E+02 -.651E+01 -.277E-04 0.108E-03 -.106E-03
-.408E+02 -.449E+03 0.756E+01 0.631E+02 0.470E+03 -.145E+02 -.223E+02 -.211E+02 0.700E+01 -.188E-04 -.885E-03 -.464E-03
-.119E+02 -.199E+03 -.210E+02 0.113E+02 0.193E+03 0.396E+01 0.588E+00 0.550E+01 0.169E+02 0.877E-05 -.985E-03 0.411E-03
0.261E+02 0.628E+03 0.508E+02 -.499E+02 -.649E+03 -.573E+02 0.238E+02 0.209E+02 0.644E+01 -.204E-04 0.242E-03 0.290E-03
0.261E+02 0.624E+03 -.505E+02 -.498E+02 -.644E+03 0.565E+02 0.237E+02 0.206E+02 -.598E+01 -.942E-05 0.866E-03 0.139E-03
0.407E+02 -.854E+02 0.316E+02 -.458E+02 0.863E+02 -.361E+02 0.510E+01 -.944E+00 0.449E+01 0.169E-04 -.138E-03 -.131E-04
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.795E+00 -.467E+01 -.895E-05 0.153E-03 -.428E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.852E+00 0.470E+01 0.421E-04 0.312E-04 -.280E-04
0.418E+02 -.848E+02 -.282E+02 -.469E+02 0.859E+02 0.326E+02 0.514E+01 -.107E+01 -.439E+01 -.236E-04 -.118E-03 -.386E-05
0.380E+02 -.103E+03 0.251E+02 -.417E+02 0.107E+03 -.307E+02 0.367E+01 -.445E+01 0.570E+01 0.527E-04 -.174E-03 0.688E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.861E+00 -.470E+01 0.208E-04 0.386E-04 0.445E-04
-.413E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.876E+00 0.464E+01 0.503E-04 0.153E-03 -.431E-04
-.329E+02 -.120E+03 0.268E+02 0.380E+02 0.127E+03 -.277E+02 -.510E+01 -.625E+01 0.686E+00 0.423E-04 -.118E-03 0.382E-04
0.365E+02 -.812E+02 0.307E+02 -.416E+02 0.820E+02 -.351E+02 0.508E+01 -.806E+00 0.443E+01 0.258E-04 -.115E-03 0.161E-04
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.527E+01 0.829E+00 -.468E+01 0.188E-04 0.148E-03 -.186E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.529E+01 0.862E+00 0.470E+01 0.127E-04 0.312E-04 -.474E-05
0.348E+02 -.849E+02 -.333E+02 -.399E+02 0.859E+02 0.377E+02 0.503E+01 -.100E+01 -.449E+01 0.269E-04 -.144E-03 -.793E-04
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.841E+00 -.470E+01 0.145E-05 0.363E-04 0.308E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.830E+00 0.465E+01 0.246E-04 0.154E-03 -.297E-04
0.508E+01 -.534E+02 -.379E+01 -.491E+01 0.458E+02 0.331E+01 -.179E+00 0.744E+01 0.550E+00 -.355E-04 0.196E-03 0.434E-04
0.554E+02 -.550E+03 -.103E+03 -.624E+02 0.563E+03 0.107E+03 0.680E+01 -.133E+02 -.378E+01 -.444E-03 -.693E-03 0.506E-03
-.220E+03 -.796E+03 -.728E+02 0.264E+03 0.813E+03 0.647E+02 -.440E+02 -.165E+02 0.806E+01 0.134E-03 -.116E-02 0.626E-04
0.894E+02 -.801E+03 0.358E+03 -.991E+02 0.814E+03 -.402E+03 0.969E+01 -.129E+02 0.439E+02 0.960E-04 -.107E-02 0.246E-03
0.460E+02 -.800E+03 -.333E+03 -.580E+02 0.817E+03 0.376E+03 0.120E+02 -.171E+02 -.437E+02 -.107E-03 -.108E-02 -.178E-04
0.203E+03 -.746E+03 -.156E+02 -.237E+03 0.755E+03 0.283E+02 0.338E+02 -.911E+01 -.127E+02 -.157E-03 -.997E-03 0.109E-03
0.244E+02 -.839E+03 -.431E+02 -.256E+02 0.888E+03 0.468E+02 0.114E+01 -.487E+02 -.368E+01 -.461E-04 -.223E-03 0.127E-04
-.230E+03 -.801E+03 0.263E+03 0.251E+03 0.811E+03 -.273E+03 -.213E+02 -.110E+02 0.935E+01 -.130E-03 -.108E-02 -.106E-02
-----------------------------------------------------------------------------------------------
-.740E+02 0.535E+02 0.389E+02 0.568E-13 -.125E-11 0.000E+00 0.741E+02 -.535E+02 -.388E+02 -.675E-03 -.810E-02 -.306E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50647 7.79064 0.68152 0.003415 -0.008786 -0.006858
6.51129 9.75582 4.81715 0.006420 0.000816 0.018080
0.75880 7.78420 2.08769 0.005190 0.002850 0.015327
0.75888 9.71199 3.44184 0.015830 -0.000655 -0.001588
6.56893 13.71566 4.73827 0.046596 0.040525 0.053961
0.80026 13.62530 3.33399 -0.043964 0.016810 -0.062950
6.50468 11.61969 0.71581 0.037002 0.005379 -0.016285
6.47846 5.81725 4.79081 0.000308 0.001403 0.014489
0.76532 11.61700 2.08966 0.008748 0.034630 0.063634
0.72980 5.79848 3.40176 0.000810 -0.001831 -0.009633
2.59259 16.75123 5.62561 0.580021 -0.349113 -0.207922
6.50973 7.79938 6.12261 0.001769 -0.001162 -0.012505
6.50951 9.73098 10.17780 0.013586 -0.000551 0.010174
0.76115 7.82383 7.52246 0.006008 0.018782 0.014843
0.76677 9.81030 8.81053 0.011294 0.030121 -0.051366
6.51768 13.60408 10.28886 -0.045574 0.050142 0.026581
0.77361 13.72711 8.93481 0.081793 0.372552 -0.062130
6.52084 11.75403 6.08405 0.003728 -0.006347 0.028353
6.47859 5.79864 10.21462 -0.000309 -0.000148 0.010865
0.76728 11.80767 7.49934 0.010416 0.003024 -0.015015
0.73245 5.82511 8.83260 0.001057 0.006683 -0.012111
2.67510 7.79085 0.68208 -0.000942 -0.004442 -0.011017
2.67785 9.76224 4.81061 -0.010814 0.068327 0.065865
4.59107 7.79349 2.08726 -0.001945 -0.001603 0.012450
4.59839 9.71755 3.44780 -0.013367 0.022103 -0.009330
2.72537 13.71362 4.69356 0.009812 0.179825 0.116152
4.64863 13.66561 3.36023 0.086809 -0.021968 -0.120654
2.69852 11.61799 0.73512 -0.003300 -0.024626 -0.009059
2.64579 5.81220 4.78863 0.002342 0.018344 0.016115
4.61159 11.64431 2.12557 0.028515 0.001288 -0.020724
4.56261 5.80764 3.40269 0.000251 -0.008860 -0.006672
2.67350 7.79856 6.11983 0.001961 0.037097 -0.031067
2.68470 9.73587 10.18452 -0.009375 -0.017683 0.010497
4.59091 7.80912 7.51587 -0.006229 -0.002224 0.011807
4.59611 9.78534 8.80421 -0.007786 -0.004220 -0.018009
2.67969 13.59383 10.31183 0.073813 -0.006707 0.053348
4.58826 13.67418 8.92661 0.001658 -0.183550 0.095754
2.68606 11.77440 6.08868 -0.009026 -0.032859 0.007091
2.64817 5.79817 10.21590 0.001060 0.001668 0.011566
4.60419 11.76637 7.49527 -0.021220 0.026334 0.008556
4.56285 5.81632 8.83024 0.000686 -0.002498 -0.014851
4.58669 16.70458 8.06878 -0.003335 0.253045 0.077834
2.79800 15.10093 5.57862 -0.041708 0.146462 0.045056
0.85815 14.93189 2.27737 0.004270 -0.009565 0.014847
2.56316 4.50961 5.85928 0.007588 0.014100 0.002952
0.64486 4.48810 2.34077 0.006771 0.000170 -0.001871
2.79102 14.91704 0.50461 -0.010500 -0.038133 0.002766
1.00022 15.27817 8.40400 0.036200 -0.323383 -0.059959
2.56188 4.49237 0.44458 0.005946 -0.000823 0.003481
0.64740 4.54188 7.73953 0.006845 0.000823 -0.002517
6.60837 15.00357 5.78548 0.013023 -0.138388 -0.000367
4.70918 14.96934 2.30005 0.012334 -0.042158 -0.004811
6.39279 4.51638 5.86310 0.007013 -0.000644 0.001421
4.47934 4.49876 2.33996 0.004989 -0.003161 -0.004478
6.60281 14.93621 0.47622 -0.033122 -0.010619 0.021155
4.57849 15.08031 8.07673 -0.000815 0.017101 -0.095716
6.39434 4.49285 0.44311 0.004514 -0.002595 0.003408
4.47792 4.52773 7.74338 0.008912 0.000050 -0.001563
0.09408 15.03439 1.62514 -0.021236 -0.023011 0.001472
7.15301 4.43565 6.51613 -0.004874 0.000168 -0.005316
1.40349 4.40018 1.68853 -0.003928 0.000491 0.003126
2.01933 15.03845 1.14573 0.001655 0.024013 0.007124
0.53653 15.78680 7.70735 -0.012447 -0.141614 0.134154
7.15262 4.40359 1.09572 -0.002967 0.000183 -0.004599
1.41000 4.44927 7.09081 -0.004272 0.002365 0.004069
7.24157 15.74315 5.67778 -0.040663 0.098448 -0.121009
3.93924 15.05252 1.64797 0.002287 0.010202 0.024247
3.32261 4.42439 6.51225 -0.002828 0.005664 -0.005621
5.23768 4.40939 1.68755 -0.003459 0.000519 0.002419
5.84376 15.04819 1.13519 0.000934 0.005185 -0.013450
3.32056 4.40582 1.09699 -0.003228 -0.000469 -0.003138
5.23926 4.44181 7.09210 -0.003410 -0.002433 0.003551
3.35028 19.04112 7.09755 -0.005465 -0.175948 0.074986
3.44367 17.40090 6.98859 -0.223769 0.055241 0.407366
6.07931 17.19590 7.79372 -0.099538 -0.020558 -0.091261
2.24378 17.17355 4.11846 -0.081306 0.244302 -0.081133
4.20056 17.22849 9.52275 -0.031084 -0.042459 0.100953
1.04412 16.90234 6.19735 -0.093438 -0.049605 -0.015409
3.32569 20.00147 7.16904 -0.038798 0.468114 0.024230
4.34185 17.49336 5.31422 -0.224136 -0.579951 -0.414159
-----------------------------------------------------------------------------------
total drift: 0.056220 0.005948 0.087704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2880810340 eV
energy without entropy= -445.2517337566 energy(sigma->0) = -445.27596527
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.921 0.162 1.787
6 0.710 0.925 0.152 1.786
7 0.726 0.940 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.601 0.899 0.464 1.964
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.923 0.057 1.705
15 0.724 0.917 0.059 1.700
16 0.712 0.926 0.151 1.789
17 0.705 0.915 0.165 1.785
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.692
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.724 0.922 0.060 1.705
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.919 0.170 1.793
27 0.711 0.924 0.152 1.787
28 0.726 0.942 0.060 1.728
29 0.706 0.914 0.148 1.768
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.706
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.711 0.928 0.152 1.791
37 0.705 0.917 0.169 1.791
38 0.725 0.915 0.055 1.695
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.627 0.957 0.490 2.075
43 1.236 2.964 0.005 4.205
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.192
48 1.243 2.942 0.009 4.194
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.941 0.010 4.195
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.978 0.005 4.220
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.145 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 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 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.145
74 1.029 2.024 0.008 3.060
75 1.474 3.750 0.006 5.230
76 1.474 3.752 0.006 5.232
77 1.475 3.748 0.006 5.229
78 1.471 3.754 0.004 5.229
79 1.471 3.751 0.007 5.229
80 1.493 3.637 0.003 5.133
--------------------------------------------------
tot 61.82 110.32 5.00 177.14
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 795.206
User time (sec): 793.315
System time (sec): 1.892
Elapsed time (sec): 795.305
Maximum memory used (kb): 1603940.
Average memory used (kb): N/A
Minor page faults: 172131
Major page faults: 0
Voluntary context switches: 8466