iterations/neb0_image09_iter55_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 20:30:44
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 0.850 0.308 0.063- 13 2.36 3 2.38 24 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 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.861 0.543 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 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 6 2.34 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.353 0.659 0.517- 76 1.62 80 1.68 43 1.71 74 1.73 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.467 0.691- 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 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.38
27 0.609 0.541 0.311- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.588 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69
43 0.338 0.592 0.525- 26 1.62 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.605 0.780- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.594 0.597 0.744- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.112 0.626 0.702- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.949 0.623 0.531- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.436 0.753 0.654- 79 0.98
74 0.442 0.689 0.646- 42 1.69 11 1.73
75 0.784 0.681 0.719- 42 1.60
76 0.266 0.683 0.393- 11 1.62
77 0.547 0.679 0.886- 42 1.60
78 0.141 0.662 0.585- 11 1.78
79 0.437 0.792 0.659- 73 0.98
80 0.552 0.660 0.452- 11 1.68
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849642570 0.307904050 0.062599540
0.850224940 0.385229700 0.444418920
0.099568720 0.307617430 0.192648230
0.099872730 0.383580130 0.317953340
0.860684250 0.542602180 0.439465910
0.104313300 0.537937150 0.304985730
0.848822060 0.458895310 0.066081750
0.845903940 0.229951880 0.442281820
0.099820000 0.458735730 0.192962110
0.095654280 0.229174910 0.313651440
0.352582030 0.659109690 0.517051260
0.850098490 0.308169630 0.565177430
0.849823650 0.384506830 0.938658390
0.099987590 0.309582960 0.694590910
0.100754660 0.388286410 0.812685130
0.852105170 0.537672900 0.951173700
0.103345130 0.543358470 0.820791000
0.851189860 0.464293110 0.560632840
0.845994780 0.229260680 0.942594460
0.101373940 0.466916660 0.690603890
0.096232480 0.230457780 0.814941800
0.349519510 0.307933670 0.062668770
0.350006430 0.385459750 0.444216410
0.599578720 0.308077360 0.192561380
0.600351350 0.383986350 0.318396510
0.353408400 0.541225340 0.434734820
0.608721240 0.541396260 0.310675410
0.353375760 0.458782430 0.068573330
0.345557030 0.229786090 0.442124530
0.602888440 0.460652850 0.198180450
0.595800190 0.229640290 0.313875560
0.349155010 0.308182610 0.564505160
0.350785090 0.384733440 0.939652620
0.599306100 0.308709580 0.693566260
0.599952980 0.386823450 0.812309860
0.353691840 0.537046430 0.953484520
0.600660370 0.541610600 0.819011720
0.351405890 0.464361350 0.560341610
0.346224130 0.229257350 0.942743480
0.601027360 0.465097250 0.690958270
0.595995390 0.229969720 0.814595170
0.587843200 0.663042910 0.745697600
0.338134850 0.591988100 0.524665520
0.112915310 0.589528320 0.208340020
0.334890520 0.178234340 0.540402110
0.084598740 0.177441300 0.215922500
0.364052750 0.589296410 0.046939950
0.110090770 0.604552470 0.779914910
0.334862500 0.177753890 0.041073060
0.084960440 0.179926650 0.713895920
0.875306020 0.590783360 0.539363950
0.617048100 0.591314740 0.209706770
0.834636140 0.178486460 0.540771230
0.585009110 0.178005180 0.215843290
0.861263280 0.590051930 0.044409090
0.593864390 0.597223680 0.744428070
0.834873100 0.177747910 0.040894970
0.584828620 0.179155710 0.714332960
0.012448420 0.594266260 0.149041210
0.933783560 0.175276480 0.601013980
0.183599200 0.173871300 0.155801730
0.263592540 0.594191170 0.106771320
0.111879060 0.625780170 0.702005230
0.933892370 0.174052480 0.100969220
0.184521330 0.176026570 0.654187750
0.949411530 0.622506640 0.530571820
0.514683150 0.595642020 0.151882890
0.433967780 0.174742450 0.600563060
0.684014650 0.174389370 0.155727980
0.762122750 0.594717320 0.105750200
0.433860480 0.174212650 0.101215450
0.684147230 0.175561240 0.654311810
0.436497120 0.753250220 0.654448690
0.442081890 0.688994450 0.646195400
0.783722820 0.681005300 0.718804070
0.266419780 0.683216520 0.392936430
0.546711640 0.678981770 0.885584990
0.140864470 0.661542270 0.585203120
0.436881060 0.791962630 0.659313320
0.552356190 0.659735890 0.452224340
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)
0.84964257 0.30790405 0.06259954
0.85022494 0.38522970 0.44441892
0.09956872 0.30761743 0.19264823
0.09987273 0.38358013 0.31795334
0.86068425 0.54260218 0.43946591
0.10431330 0.53793715 0.30498573
0.84882206 0.45889531 0.06608175
0.84590394 0.22995188 0.44228182
0.09982000 0.45873573 0.19296211
0.09565428 0.22917491 0.31365144
0.35258203 0.65910969 0.51705126
0.85009849 0.30816963 0.56517743
0.84982365 0.38450683 0.93865839
0.09998759 0.30958296 0.69459091
0.10075466 0.38828641 0.81268513
0.85210517 0.53767290 0.95117370
0.10334513 0.54335847 0.82079100
0.85118986 0.46429311 0.56063284
0.84599478 0.22926068 0.94259446
0.10137394 0.46691666 0.69060389
0.09623248 0.23045778 0.81494180
0.34951951 0.30793367 0.06266877
0.35000643 0.38545975 0.44421641
0.59957872 0.30807736 0.19256138
0.60035135 0.38398635 0.31839651
0.35340840 0.54122534 0.43473482
0.60872124 0.54139626 0.31067541
0.35337576 0.45878243 0.06857333
0.34555703 0.22978609 0.44212453
0.60288844 0.46065285 0.19818045
0.59580019 0.22964029 0.31387556
0.34915501 0.30818261 0.56450516
0.35078509 0.38473344 0.93965262
0.59930610 0.30870958 0.69356626
0.59995298 0.38682345 0.81230986
0.35369184 0.53704643 0.95348452
0.60066037 0.54161060 0.81901172
0.35140589 0.46436135 0.56034161
0.34622413 0.22925735 0.94274348
0.60102736 0.46509725 0.69095827
0.59599539 0.22996972 0.81459517
0.58784320 0.66304291 0.74569760
0.33813485 0.59198810 0.52466552
0.11291531 0.58952832 0.20834002
0.33489052 0.17823434 0.54040211
0.08459874 0.17744130 0.21592250
0.36405275 0.58929641 0.04693995
0.11009077 0.60455247 0.77991491
0.33486250 0.17775389 0.04107306
0.08496044 0.17992665 0.71389592
0.87530602 0.59078336 0.53936395
0.61704810 0.59131474 0.20970677
0.83463614 0.17848646 0.54077123
0.58500911 0.17800518 0.21584329
0.86126328 0.59005193 0.04440909
0.59386439 0.59722368 0.74442807
0.83487310 0.17774791 0.04089497
0.58482862 0.17915571 0.71433296
0.01244842 0.59426626 0.14904121
0.93378356 0.17527648 0.60101398
0.18359920 0.17387130 0.15580173
0.26359254 0.59419117 0.10677132
0.11187906 0.62578017 0.70200523
0.93389237 0.17405248 0.10096922
0.18452133 0.17602657 0.65418775
0.94941153 0.62250664 0.53057182
0.51468315 0.59564202 0.15188289
0.43396778 0.17474245 0.60056306
0.68401465 0.17438937 0.15572798
0.76212275 0.59471732 0.10575020
0.43386048 0.17421265 0.10121545
0.68414723 0.17556124 0.65431181
0.43649712 0.75325022 0.65444869
0.44208189 0.68899445 0.64619540
0.78372282 0.68100530 0.71880407
0.26641978 0.68321652 0.39293643
0.54671164 0.67898177 0.88558499
0.14086447 0.66154227 0.58520312
0.43688106 0.79196263 0.65931332
0.55235619 0.65973589 0.45222434
position of ions in cartesian coordinates (Angst):
6.51089598 7.79803955 0.67840749
6.51535874 9.75640443 4.81628338
0.76300506 7.79078056 2.08777896
0.76533472 9.71462709 3.44574301
6.59550948 13.74205133 4.76260633
0.79936325 13.62390385 3.30520965
6.50460833 11.62207440 0.71614511
6.48224648 5.82380730 4.79312308
0.76493064 11.61803285 2.09118056
0.73300831 5.80412961 3.39912220
2.70187135 16.69274383 5.60341894
6.51438974 7.80476568 6.12497476
6.51228361 9.73809688 10.17248502
0.76621490 7.84055996 7.52746229
0.77209304 9.83381928 8.80728005
6.52976713 13.61721140 10.30811669
0.79194407 13.76120528 8.89512547
6.52275302 11.75878016 6.07572385
6.48294260 5.80630183 10.21514124
0.77683864 11.82522471 7.48425391
0.73743912 5.83661983 8.83173617
2.67840296 7.79878971 0.67915775
2.68213427 9.76223072 4.81408873
4.59463169 7.80242883 2.08683774
4.60055243 9.72491510 3.45054576
2.70820391 13.70718121 4.71133428
4.66469173 13.71150996 3.36687019
2.70795379 11.61921558 0.74314701
2.64803808 5.81960847 4.79141848
4.61999440 11.66658621 2.14773306
4.56567644 5.81591591 3.40155105
2.67560976 7.80509442 6.11768919
2.68810122 9.74383605 10.18325975
4.59254257 7.81844056 7.51635789
4.59749968 9.79676806 8.80321315
2.71037594 13.60134530 10.33315965
4.60292048 13.71693838 8.87584295
2.69285848 11.76050842 6.07256772
2.65315013 5.80621750 10.21675621
4.60573276 11.77914597 7.48809442
4.56717227 5.82425912 8.82797965
4.50470123 16.79235735 8.08131877
2.59116117 14.99280902 5.68593665
0.86528131 14.93051214 2.25783497
2.56629954 4.51399854 5.85647817
0.64828860 4.49391385 2.34000827
2.78977263 14.92463874 0.50870044
0.84363658 15.31101677 8.45214066
2.56608482 4.50183057 0.44511943
0.65106035 4.55685832 7.73667570
6.70755756 14.96229753 5.84522736
4.72850130 14.97575537 2.27264679
6.39590020 4.52038378 5.86047842
4.48298331 4.50819479 2.33914985
6.59994664 14.94377319 0.48127285
4.55084221 15.12540636 8.06756055
6.39771605 4.50167912 0.44318942
4.48160020 4.53733334 7.74141201
0.09539349 15.05050615 1.61519834
7.15567680 4.43908719 6.51334476
1.40693903 4.40349932 1.68846386
2.01993599 15.04860441 1.15710856
0.85734042 15.84863374 7.60781320
7.15651062 4.40808792 1.09422969
1.41400540 4.45808412 7.08960274
7.27543550 15.76572767 5.74994476
3.94406845 15.08534893 1.64599437
3.32553849 4.42556224 6.50845803
5.24167266 4.41662006 1.68766461
5.84022285 15.06192979 1.14604241
3.32471624 4.41214442 1.09689815
5.24268864 4.44629908 7.09094721
3.34492108 19.07696572 7.09243061
3.38771773 17.44961124 7.00298756
6.00574634 17.24727643 7.78986660
2.04160142 17.30327823 4.25835426
4.18950597 17.19602810 9.59731479
1.07945852 16.75435184 6.34199836
3.34786325 20.05740396 7.14514987
4.23276072 16.70860310 4.90087275
--------------------------------------------------------------------------------------------------------
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 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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 2351
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096856E+04 (-0.1161123E+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 = 24100.61249212
-Hartree energ DENC = -38274.99824304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24798190
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00473426
eigenvalues EBANDS = -539.09786336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.85645477 eV
energy without entropy = 2096.85172051 energy(sigma->0) = 2096.85487668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239809E+04 (-0.2149721E+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 = 24100.61249212
-Hartree energ DENC = -38274.99824304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24798190
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01443410
eigenvalues EBANDS = -2778.91639809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.95238012 eV
energy without entropy = -142.96681423 energy(sigma->0) = -142.95719149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3234851E+03 (-0.3201664E+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 = 24100.61249212
-Hartree energ DENC = -38274.99824304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24798190
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01530037
eigenvalues EBANDS = -3102.37177597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.43749248 eV
energy without entropy = -466.42219211 energy(sigma->0) = -466.43239235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1276927E+02 (-0.1271929E+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 = 24100.61249212
-Hartree energ DENC = -38274.99824304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24798190
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01629609
eigenvalues EBANDS = -3115.14004567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.20675790 eV
energy without entropy = -479.19046181 energy(sigma->0) = -479.20132587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4600082E+00 (-0.4597712E+00)
number of electron 325.9999779 magnetization
augmentation part 12.2053075 magnetization
Broyden mixing:
rms(total) = 0.42714E+01 rms(broyden)= 0.42680E+01
rms(prec ) = 0.44547E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38274.99824304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.24798190
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01632187
eigenvalues EBANDS = -3115.60002813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66676614 eV
energy without entropy = -479.65044427 energy(sigma->0) = -479.66132551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3249615E+02 (-0.1424384E+02)
number of electron 325.9999813 magnetization
augmentation part 9.4500613 magnetization
Broyden mixing:
rms(total) = 0.27136E+01 rms(broyden)= 0.27117E+01
rms(prec ) = 0.27746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9081
0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38680.19216638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47893943
PAW double counting = 19901.84762652 -19232.86543569
entropy T*S EENTRO = 0.00965137
eigenvalues EBANDS = -2697.94359510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.17061352 eV
energy without entropy = -447.18026488 energy(sigma->0) = -447.17383064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1914388E+01 (-0.7505038E+01)
number of electron 325.9999818 magnetization
augmentation part 9.1031999 magnetization
Broyden mixing:
rms(total) = 0.13671E+01 rms(broyden)= 0.13653E+01
rms(prec ) = 0.14342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
1.1948 0.7926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38735.67567170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50179793
PAW double counting = 26886.30836880 -26217.37105636
entropy T*S EENTRO = -0.01481043
eigenvalues EBANDS = -2648.32799567
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.08500109 eV
energy without entropy = -449.07019066 energy(sigma->0) = -449.08006428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.2814246E+01 (-0.8196885E+00)
number of electron 325.9999816 magnetization
augmentation part 9.0855824 magnetization
Broyden mixing:
rms(total) = 0.86307E+00 rms(broyden)= 0.86133E+00
rms(prec ) = 0.91632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
1.4575 1.1579 0.5366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38743.34744852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03889839
PAW double counting = 30815.59563867 -30146.23340232
entropy T*S EENTRO = -0.02283597
eigenvalues EBANDS = -2640.79597120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27075460 eV
energy without entropy = -446.24791864 energy(sigma->0) = -446.26314261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5627479E+00 (-0.1502553E+01)
number of electron 325.9999814 magnetization
augmentation part 9.4092873 magnetization
Broyden mixing:
rms(total) = 0.48473E+00 rms(broyden)= 0.48181E+00
rms(prec ) = 0.56219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.1860 0.9654 0.9654 0.4540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38762.82125783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.72949783
PAW double counting = 33152.57645204 -32483.08843692
entropy T*S EENTRO = -0.00692821
eigenvalues EBANDS = -2623.71719579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.83350255 eV
energy without entropy = -446.82657435 energy(sigma->0) = -446.83119315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.8237481E+00 (-0.6206086E-01)
number of electron 325.9999814 magnetization
augmentation part 9.2026596 magnetization
Broyden mixing:
rms(total) = 0.32286E+00 rms(broyden)= 0.32056E+00
rms(prec ) = 0.35562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
2.2617 1.0764 1.0764 0.8641 0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38789.24876905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49735477
PAW double counting = 34943.28024640 -34274.04294682
entropy T*S EENTRO = -0.05220841
eigenvalues EBANDS = -2598.93779767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00975446 eV
energy without entropy = -445.95754605 energy(sigma->0) = -445.99235165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1236232E+00 (-0.2418273E+00)
number of electron 325.9999815 magnetization
augmentation part 9.3222083 magnetization
Broyden mixing:
rms(total) = 0.41199E+00 rms(broyden)= 0.40961E+00
rms(prec ) = 0.48110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
2.3052 1.5000 0.9506 0.9506 0.5516 0.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38794.59933179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94312823
PAW double counting = 35006.28299149 -34336.99487416
entropy T*S EENTRO = 0.01415081
eigenvalues EBANDS = -2594.27380861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13337770 eV
energy without entropy = -446.14752851 energy(sigma->0) = -446.13809463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1112313E+00 (-0.2085042E+00)
number of electron 325.9999816 magnetization
augmentation part 9.1312146 magnetization
Broyden mixing:
rms(total) = 0.31483E+00 rms(broyden)= 0.31152E+00
rms(prec ) = 0.35508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
2.3563 2.3563 0.9770 0.9770 0.9564 0.5094 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38793.09406453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13465458
PAW double counting = 35006.20167434 -34336.87287571
entropy T*S EENTRO = -0.04877462
eigenvalues EBANDS = -2595.83712677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02214637 eV
energy without entropy = -445.97337175 energy(sigma->0) = -446.00588817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.3606569E-01 (-0.1649913E+00)
number of electron 325.9999815 magnetization
augmentation part 9.3218364 magnetization
Broyden mixing:
rms(total) = 0.35508E+00 rms(broyden)= 0.35286E+00
rms(prec ) = 0.41083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
2.4129 2.4129 0.9686 0.9686 0.9210 0.6602 0.4750 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38790.60983276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86933552
PAW double counting = 34689.60295826 -34020.11443018
entropy T*S EENTRO = -0.01732212
eigenvalues EBANDS = -2598.28328712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05821206 eV
energy without entropy = -446.04088994 energy(sigma->0) = -446.05243802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.8964765E-01 (-0.4294596E-01)
number of electron 325.9999815 magnetization
augmentation part 9.2289497 magnetization
Broyden mixing:
rms(total) = 0.40092E-01 rms(broyden)= 0.34058E-01
rms(prec ) = 0.39351E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
2.4735 2.4735 1.1389 0.9594 0.9594 0.7227 0.7227 0.4732 0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38789.64293605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97050970
PAW double counting = 34688.58571783 -34019.09430497
entropy T*S EENTRO = -0.07629240
eigenvalues EBANDS = -2599.20562484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96856441 eV
energy without entropy = -445.89227201 energy(sigma->0) = -445.94313361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8668212E-02 (-0.1792217E-02)
number of electron 325.9999815 magnetization
augmentation part 9.2263950 magnetization
Broyden mixing:
rms(total) = 0.37677E-01 rms(broyden)= 0.37379E-01
rms(prec ) = 0.42818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
2.5741 2.5741 1.2372 0.9209 0.9209 0.7868 0.7868 0.6934 0.4756 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38789.97381267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01675867
PAW double counting = 34682.25669092 -34012.76025330
entropy T*S EENTRO = -0.07935154
eigenvalues EBANDS = -2598.93163103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97723262 eV
energy without entropy = -445.89788108 energy(sigma->0) = -445.95078211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.8179290E-03 (-0.5079591E-03)
number of electron 325.9999815 magnetization
augmentation part 9.2354479 magnetization
Broyden mixing:
rms(total) = 0.12630E-01 rms(broyden)= 0.12442E-01
rms(prec ) = 0.16636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
2.9241 2.3394 1.6951 0.9823 0.9823 0.8581 0.6968 0.6968 0.6128 0.4685
0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38790.02796831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04391262
PAW double counting = 34648.12812872 -33978.62422794
entropy T*S EENTRO = -0.07839510
eigenvalues EBANDS = -2598.91386688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97805055 eV
energy without entropy = -445.89965545 energy(sigma->0) = -445.95191885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2010453E-02 (-0.1718327E-03)
number of electron 325.9999815 magnetization
augmentation part 9.2287032 magnetization
Broyden mixing:
rms(total) = 0.10045E-01 rms(broyden)= 0.99984E-02
rms(prec ) = 0.12865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
3.0682 2.3279 2.1223 0.8735 0.8735 0.9513 0.9513 0.7497 0.7497 0.2932
0.4725 0.5748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38790.12149282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08294536
PAW double counting = 34639.26358202 -33969.76563593
entropy T*S EENTRO = -0.07911085
eigenvalues EBANDS = -2598.85471512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98006100 eV
energy without entropy = -445.90095015 energy(sigma->0) = -445.95369072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3088384E-02 (-0.5078957E-03)
number of electron 325.9999815 magnetization
augmentation part 9.2400206 magnetization
Broyden mixing:
rms(total) = 0.38128E-01 rms(broyden)= 0.37989E-01
rms(prec ) = 0.44585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
3.3777 2.2504 2.2504 1.2850 0.9450 0.9450 0.9470 0.9470 0.7190 0.7190
0.6247 0.4741 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38789.90161569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07806544
PAW double counting = 34626.74804049 -33957.25421200
entropy T*S EENTRO = -0.07811040
eigenvalues EBANDS = -2599.06968355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98314939 eV
energy without entropy = -445.90503898 energy(sigma->0) = -445.95711259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2520223E-02 (-0.1138089E-02)
number of electron 325.9999815 magnetization
augmentation part 9.2198458 magnetization
Broyden mixing:
rms(total) = 0.44108E-01 rms(broyden)= 0.43753E-01
rms(prec ) = 0.50496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
3.0693 2.5852 2.5852 1.6750 0.9170 0.9170 0.9887 0.9887 0.7720 0.7720
0.2932 0.4783 0.6084 0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38789.19762983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07358714
PAW double counting = 34621.96155399 -33952.46602598
entropy T*S EENTRO = -0.07820814
eigenvalues EBANDS = -2599.77331312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98566961 eV
energy without entropy = -445.90746147 energy(sigma->0) = -445.95960023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5653929E-03 (-0.1711064E-03)
number of electron 325.9999815 magnetization
augmentation part 9.2321920 magnetization
Broyden mixing:
rms(total) = 0.45267E-02 rms(broyden)= 0.39759E-02
rms(prec ) = 0.47979E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
3.7676 2.7487 2.3278 2.0612 0.9826 0.9826 1.0124 1.0124 0.7655 0.7655
0.2932 0.7074 0.7074 0.5682 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38789.01814558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06306939
PAW double counting = 34625.91795423 -33956.42060816
entropy T*S EENTRO = -0.07838302
eigenvalues EBANDS = -2599.94448819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98623500 eV
energy without entropy = -445.90785198 energy(sigma->0) = -445.96010733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1284041E-02 (-0.5214813E-04)
number of electron 325.9999815 magnetization
augmentation part 9.2318146 magnetization
Broyden mixing:
rms(total) = 0.28666E-02 rms(broyden)= 0.28500E-02
rms(prec ) = 0.33003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
4.8257 2.7470 2.3830 1.6510 1.1429 1.1429 1.0118 1.0118 0.7962 0.7962
0.2932 0.7295 0.7295 0.7515 0.4777 0.5545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38788.93466503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07042667
PAW double counting = 34625.28495565 -33955.78777764
entropy T*S EENTRO = -0.07863713
eigenvalues EBANDS = -2600.03618789
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98751904 eV
energy without entropy = -445.90888191 energy(sigma->0) = -445.96130667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5211677E-03 (-0.2984027E-04)
number of electron 325.9999815 magnetization
augmentation part 9.2330948 magnetization
Broyden mixing:
rms(total) = 0.98536E-02 rms(broyden)= 0.98153E-02
rms(prec ) = 0.11239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
5.0113 2.9084 2.4189 1.6553 1.1790 1.1790 0.9154 0.9154 0.8916 0.8916
0.2932 0.7855 0.7855 0.7187 0.7187 0.4777 0.5642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38788.94603439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07399983
PAW double counting = 34627.06513474 -33957.57015689
entropy T*S EENTRO = -0.07869698
eigenvalues EBANDS = -2600.02665286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98804021 eV
energy without entropy = -445.90934324 energy(sigma->0) = -445.96180789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1811648E-03 (-0.1210940E-04)
number of electron 325.9999815 magnetization
augmentation part 9.2313741 magnetization
Broyden mixing:
rms(total) = 0.16706E-02 rms(broyden)= 0.15927E-02
rms(prec ) = 0.17638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
5.7594 2.8394 2.3535 1.8039 1.8039 1.0800 1.0800 0.9568 0.9568 0.8263
0.8263 0.2932 0.8166 0.8166 0.6984 0.6984 0.4779 0.5520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38788.82782290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07032581
PAW double counting = 34628.56656506 -33959.07073252
entropy T*S EENTRO = -0.07878847
eigenvalues EBANDS = -2600.14213468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98822138 eV
energy without entropy = -445.90943291 energy(sigma->0) = -445.96195855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2086218E-03 (-0.6052976E-05)
number of electron 325.9999815 magnetization
augmentation part 9.2315174 magnetization
Broyden mixing:
rms(total) = 0.90506E-03 rms(broyden)= 0.88808E-03
rms(prec ) = 0.10351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
6.1663 3.1429 2.3121 2.3121 1.3104 1.3104 1.0397 1.0397 0.9637 0.9637
0.8308 0.8308 0.2932 0.7791 0.7791 0.7494 0.7494 0.4779 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38788.75411048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06769054
PAW double counting = 34627.86599744 -33958.36962598
entropy T*S EENTRO = -0.07876988
eigenvalues EBANDS = -2600.21397796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98843000 eV
energy without entropy = -445.90966012 energy(sigma->0) = -445.96217337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1509610E-03 (-0.1358769E-05)
number of electron 325.9999815 magnetization
augmentation part 9.2311082 magnetization
Broyden mixing:
rms(total) = 0.21714E-02 rms(broyden)= 0.21658E-02
rms(prec ) = 0.25150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
7.0880 3.0893 2.5484 2.5484 1.3870 1.3870 1.0678 1.0678 0.9662 0.9662
0.8389 0.8389 0.2932 0.8080 0.8080 0.7795 0.7795 0.4779 0.6716 0.5544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38788.73800488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06840826
PAW double counting = 34629.04390047 -33959.54801803
entropy T*S EENTRO = -0.07874687
eigenvalues EBANDS = -2600.23048624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98858096 eV
energy without entropy = -445.90983409 energy(sigma->0) = -445.96233200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.7166203E-04 (-0.6935990E-06)
number of electron 325.9999815 magnetization
augmentation part 9.2309949 magnetization
Broyden mixing:
rms(total) = 0.19831E-02 rms(broyden)= 0.19830E-02
rms(prec ) = 0.23158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
7.2324 3.2867 2.5018 2.5018 1.5104 1.0302 1.0302 1.1659 1.1659 0.9736
0.9736 0.2932 0.8404 0.8404 0.7882 0.7882 0.8571 0.4779 0.7138 0.7138
0.5550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38788.73384796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06931659
PAW double counting = 34629.14296070 -33959.64716591
entropy T*S EENTRO = -0.07874243
eigenvalues EBANDS = -2600.23553994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98865262 eV
energy without entropy = -445.90991019 energy(sigma->0) = -445.96240514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2441385E-04 (-0.1150143E-05)
number of electron 325.9999815 magnetization
augmentation part 9.2319281 magnetization
Broyden mixing:
rms(total) = 0.14770E-02 rms(broyden)= 0.14542E-02
rms(prec ) = 0.16778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
7.3973 3.0673 3.0673 2.4096 1.7002 1.7002 1.0834 1.0834 1.1189 1.1189
0.9794 0.9794 0.8364 0.8364 0.2932 0.7981 0.7981 0.4779 0.5555 0.7841
0.7234 0.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38788.73574797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06899524
PAW double counting = 34629.30878175 -33959.81303555
entropy T*S EENTRO = -0.07872742
eigenvalues EBANDS = -2600.23330942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98867703 eV
energy without entropy = -445.90994961 energy(sigma->0) = -445.96243456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3149826E-04 (-0.3793669E-06)
number of electron 325.9999815 magnetization
augmentation part 9.2315562 magnetization
Broyden mixing:
rms(total) = 0.20148E-03 rms(broyden)= 0.19363E-03
rms(prec ) = 0.21543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
7.6459 3.9386 2.7589 2.2843 2.2843 1.6719 1.0528 1.0528 1.0264 1.0264
1.0029 1.0029 0.2932 0.8495 0.8495 0.8403 0.8403 0.7987 0.7987 0.4779
0.7251 0.7251 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38788.72655035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06940937
PAW double counting = 34629.34543768 -33959.84994494
entropy T*S EENTRO = -0.07873849
eigenvalues EBANDS = -2600.24268814
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98870853 eV
energy without entropy = -445.90997005 energy(sigma->0) = -445.96246237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1555409E-04 (-0.1277982E-06)
number of electron 325.9999815 magnetization
augmentation part 9.2314049 magnetization
Broyden mixing:
rms(total) = 0.44401E-03 rms(broyden)= 0.44173E-03
rms(prec ) = 0.50093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
7.6770 4.1370 2.8828 2.3663 2.3663 1.4516 1.0323 1.0323 1.1505 1.1505
0.2932 1.0299 1.0299 0.8455 0.8455 0.8259 0.8259 0.9069 0.9069 0.4779
0.5557 0.7319 0.7319 0.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38788.72136059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06952314
PAW double counting = 34629.54772032 -33960.05237475
entropy T*S EENTRO = -0.07873915
eigenvalues EBANDS = -2600.24785938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98872409 eV
energy without entropy = -445.90998494 energy(sigma->0) = -445.96247770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4330850E-05 (-0.7697239E-07)
number of electron 325.9999815 magnetization
augmentation part 9.2314049 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24100.61249212
-Hartree energ DENC = -38788.72158438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06966444
PAW double counting = 34629.48132305 -33959.98593946
entropy T*S EENTRO = -0.07874083
eigenvalues EBANDS = -2600.24781757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98872842 eV
energy without entropy = -445.90998758 energy(sigma->0) = -445.96248147
--------------------------------------------------------------------------------------------------------
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 -89.9434 2 -89.9457 3 -89.9367 4 -89.9275 5 -90.0752
6 -90.0917 7 -89.8176 8 -90.2851 9 -89.8097 10 -90.2774
11 -89.7516 12 -89.9051 13 -89.9443 14 -89.9331 15 -90.0274
16 -90.2461 17 -90.1962 18 -89.9257 19 -90.2709 20 -89.9858
21 -90.2860 22 -89.9399 23 -89.9515 24 -89.9416 25 -89.9182
26 -89.9985 27 -90.1573 28 -89.8133 29 -90.2876 30 -89.8402
31 -90.2797 32 -89.9074 33 -89.9501 34 -89.9182 35 -89.9945
36 -90.2153 37 -90.3176 38 -89.9206 39 -90.2695 40 -89.9836
41 -90.2828 42 -90.0331 43 -76.0828 44 -76.8558 45 -77.0571
46 -77.0574 47 -76.8143 48 -76.2412 49 -77.0575 50 -77.0659
51 -76.3743 52 -76.8419 53 -77.0491 54 -77.0565 55 -76.8472
56 -76.5405 57 -77.0602 58 -77.0538 59 -40.0422 60 -40.3646
61 -40.3927 62 -39.9417 63 -39.3429 64 -40.3918 65 -40.3685
66 -39.8981 67 -40.0150 68 -40.3758 69 -40.3896 70 -39.9308
71 -40.3903 72 -40.3606 73 -37.4222 74 -67.8912 75 -80.2085
76 -79.4442 77 -80.2680 78 -79.6323 79 -77.7391 80 -79.1834
E-fermi : -0.9639 XC(G=0): -5.5310 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6675 2.00000
2 -24.1606 2.00000
3 -24.0369 2.00000
4 -23.3505 2.00000
5 -22.9551 2.00000
6 -21.9771 2.00000
7 -21.7961 2.00000
8 -21.7528 2.00000
9 -21.6871 2.00000
10 -21.2670 2.00000
11 -21.2656 2.00000
12 -21.2639 2.00000
13 -21.2598 2.00000
14 -21.1032 2.00000
15 -21.0583 2.00000
16 -20.8281 2.00000
17 -20.7680 2.00000
18 -20.6180 2.00000
19 -20.5418 2.00000
20 -20.4895 2.00000
21 -20.3457 2.00000
22 -20.0737 2.00000
23 -14.8398 2.00000
24 -12.4470 2.00000
25 -11.7527 2.00000
26 -11.4424 2.00000
27 -11.3751 2.00000
28 -11.0081 2.00000
29 -10.9524 2.00000
30 -10.8219 2.00000
31 -10.6361 2.00000
32 -10.4935 2.00000
33 -10.4831 2.00000
34 -10.3725 2.00000
35 -10.3631 2.00000
36 -10.2345 2.00000
37 -10.1838 2.00000
38 -10.1373 2.00000
39 -10.1198 2.00000
40 -10.0712 2.00000
41 -9.7482 2.00000
42 -9.7281 2.00000
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44 -9.6296 2.00000
45 -9.5648 2.00000
46 -9.3661 2.00000
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50 -8.9099 2.00000
51 -8.8985 2.00000
52 -8.7502 2.00000
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54 -8.5491 2.00000
55 -8.3591 2.00000
56 -8.1610 2.00000
57 -7.9336 2.00000
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60 -7.7756 2.00000
61 -7.7255 2.00000
62 -7.6380 2.00000
63 -7.4911 2.00000
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65 -7.1938 2.00000
66 -7.0846 2.00000
67 -7.0351 2.00000
68 -6.9915 2.00000
69 -6.9297 2.00000
70 -6.9212 2.00000
71 -6.8369 2.00000
72 -6.6962 2.00000
73 -6.5888 2.00000
74 -6.5314 2.00000
75 -6.3677 2.00000
76 -6.3402 2.00000
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78 -6.2461 2.00000
79 -6.0986 2.00000
80 -5.9196 2.00000
81 -5.8956 2.00000
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84 -5.7800 2.00000
85 -5.6598 2.00000
86 -5.6034 2.00000
87 -5.5519 2.00000
88 -5.5128 2.00000
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90 -5.1969 2.00000
91 -5.1401 2.00000
92 -5.1023 2.00000
93 -5.0857 2.00000
94 -5.0776 2.00000
95 -5.0551 2.00000
96 -4.9712 2.00000
97 -4.9423 2.00000
98 -4.8501 2.00000
99 -4.8199 2.00000
100 -4.8075 2.00000
101 -4.7847 2.00000
102 -4.7319 2.00000
103 -4.7259 2.00000
104 -4.6773 2.00000
105 -4.6745 2.00000
106 -4.6178 2.00000
107 -4.5693 2.00000
108 -4.5268 2.00000
109 -4.5062 2.00000
110 -4.4874 2.00000
111 -4.4456 2.00000
112 -4.3112 2.00000
113 -4.2809 2.00000
114 -4.2181 2.00000
115 -4.2047 2.00000
116 -4.1893 2.00000
117 -4.1313 2.00000
118 -4.1198 2.00000
119 -4.0709 2.00000
120 -3.9958 2.00000
121 -3.9453 2.00000
122 -3.8764 2.00000
123 -3.8330 2.00000
124 -3.7980 2.00000
125 -3.7362 2.00000
126 -3.6903 2.00000
127 -3.6201 2.00000
128 -3.6165 2.00000
129 -3.5712 2.00000
130 -3.5663 2.00000
131 -3.5363 2.00000
132 -3.4763 2.00000
133 -3.3810 2.00000
134 -3.3023 2.00000
135 -3.2391 2.00000
136 -3.2386 2.00000
137 -2.9354 2.00000
138 -2.6925 2.00000
139 -2.6825 2.00000
140 -2.6201 2.00000
141 -2.5115 2.00000
142 -2.4367 2.00000
143 -2.4188 2.00000
144 -2.3842 2.00000
145 -2.3789 2.00000
146 -2.3258 2.00000
147 -2.3113 2.00000
148 -2.3013 2.00000
149 -2.2699 2.00000
150 -2.1595 2.00000
151 -2.0874 2.00000
152 -2.0503 2.00000
153 -2.0357 2.00000
154 -1.9677 2.00000
155 -1.9273 2.00000
156 -1.9178 2.00000
157 -1.8578 2.00000
158 -1.7448 2.00000
159 -1.6578 2.00001
160 -1.5274 2.00050
161 -1.0987 1.90114
162 -1.0045 1.33565
163 -0.9861 1.18638
164 -0.6636 -0.05518
165 0.2238 -0.00000
166 0.5476 -0.00000
167 0.5541 -0.00000
168 0.6158 -0.00000
169 0.6165 -0.00000
170 0.6240 -0.00000
171 0.8032 -0.00000
172 0.8379 -0.00000
173 0.8832 -0.00000
174 0.8964 -0.00000
175 0.9910 -0.00000
176 1.0897 -0.00000
177 1.1440 -0.00000
178 1.2782 -0.00000
179 1.5255 -0.00000
180 1.5347 -0.00000
181 1.6252 -0.00000
182 1.6415 -0.00000
183 1.9744 -0.00000
184 1.9889 -0.00000
185 2.0467 -0.00000
186 2.1282 -0.00000
187 2.1832 -0.00000
188 2.2266 -0.00000
189 2.3137 -0.00000
190 2.3493 -0.00000
191 2.3782 -0.00000
192 2.3977 -0.00000
193 2.4473 -0.00000
194 2.4854 -0.00000
195 2.5392 -0.00000
196 2.7056 -0.00000
197 2.7197 -0.00000
198 2.7641 -0.00000
199 2.9108 -0.00000
200 2.9899 -0.00000
201 3.0843 -0.00000
202 3.0945 -0.00000
203 3.1042 -0.00000
204 3.1389 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6667 2.00000
2 -24.1596 2.00000
3 -24.0368 2.00000
4 -23.3513 2.00000
5 -22.9534 2.00000
6 -21.9762 2.00000
7 -21.6403 2.00000
8 -21.6368 2.00000
9 -21.6068 2.00000
10 -21.6039 2.00000
11 -21.5194 2.00000
12 -21.4982 2.00000
13 -20.9486 2.00000
14 -20.9460 2.00000
15 -20.9097 2.00000
16 -20.9061 2.00000
17 -20.6722 2.00000
18 -20.6648 2.00000
19 -20.6154 2.00000
20 -20.5212 2.00000
21 -20.3491 2.00000
22 -20.0738 2.00000
23 -14.8387 2.00000
24 -11.9169 2.00000
25 -11.9132 2.00000
26 -11.2744 2.00000
27 -11.2606 2.00000
28 -11.0307 2.00000
29 -11.0250 2.00000
30 -10.9103 2.00000
31 -10.9069 2.00000
32 -10.7238 2.00000
33 -10.7076 2.00000
34 -10.5936 2.00000
35 -10.5606 2.00000
36 -10.3825 2.00000
37 -10.3752 2.00000
38 -10.3397 2.00000
39 -10.3328 2.00000
40 -9.7868 2.00000
41 -9.7604 2.00000
42 -9.6505 2.00000
43 -9.6409 2.00000
44 -9.5902 2.00000
45 -9.4836 2.00000
46 -9.4779 2.00000
47 -9.4323 2.00000
48 -9.3578 2.00000
49 -9.2583 2.00000
50 -8.7526 2.00000
51 -8.7117 2.00000
52 -8.5857 2.00000
53 -8.5506 2.00000
54 -8.5305 2.00000
55 -8.4453 2.00000
56 -8.2760 2.00000
57 -8.1100 2.00000
58 -7.7199 2.00000
59 -7.6567 2.00000
60 -7.6254 2.00000
61 -7.6095 2.00000
62 -7.5215 2.00000
63 -7.4181 2.00000
64 -7.2711 2.00000
65 -7.0263 2.00000
66 -6.9511 2.00000
67 -6.8390 2.00000
68 -6.7656 2.00000
69 -6.7301 2.00000
70 -6.5824 2.00000
71 -6.5112 2.00000
72 -6.4181 2.00000
73 -6.2923 2.00000
74 -6.1807 2.00000
75 -6.1190 2.00000
76 -6.0454 2.00000
77 -6.0289 2.00000
78 -5.9983 2.00000
79 -5.8664 2.00000
80 -5.8528 2.00000
81 -5.8461 2.00000
82 -5.7087 2.00000
83 -5.6427 2.00000
84 -5.5458 2.00000
85 -5.5423 2.00000
86 -5.4615 2.00000
87 -5.4567 2.00000
88 -5.4288 2.00000
89 -5.3643 2.00000
90 -5.3184 2.00000
91 -5.3028 2.00000
92 -5.2522 2.00000
93 -5.2006 2.00000
94 -5.1434 2.00000
95 -5.1128 2.00000
96 -5.0617 2.00000
97 -5.0292 2.00000
98 -5.0158 2.00000
99 -4.9794 2.00000
100 -4.9580 2.00000
101 -4.8757 2.00000
102 -4.8108 2.00000
103 -4.7738 2.00000
104 -4.7369 2.00000
105 -4.6366 2.00000
106 -4.6082 2.00000
107 -4.5968 2.00000
108 -4.5728 2.00000
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110 -4.4728 2.00000
111 -4.4460 2.00000
112 -4.4041 2.00000
113 -4.3727 2.00000
114 -4.3218 2.00000
115 -4.2727 2.00000
116 -4.2236 2.00000
117 -4.2023 2.00000
118 -4.1472 2.00000
119 -4.1182 2.00000
120 -4.0504 2.00000
121 -4.0207 2.00000
122 -3.9897 2.00000
123 -3.9513 2.00000
124 -3.9237 2.00000
125 -3.8785 2.00000
126 -3.8339 2.00000
127 -3.7843 2.00000
128 -3.7613 2.00000
129 -3.6927 2.00000
130 -3.6170 2.00000
131 -3.4544 2.00000
132 -3.4175 2.00000
133 -3.3777 2.00000
134 -3.3770 2.00000
135 -3.3107 2.00000
136 -3.3037 2.00000
137 -3.2499 2.00000
138 -3.1763 2.00000
139 -3.1360 2.00000
140 -3.1100 2.00000
141 -3.0661 2.00000
142 -2.9970 2.00000
143 -2.9633 2.00000
144 -2.9011 2.00000
145 -2.6449 2.00000
146 -2.5555 2.00000
147 -2.4209 2.00000
148 -2.4170 2.00000
149 -2.3055 2.00000
150 -2.2911 2.00000
151 -2.2225 2.00000
152 -2.2188 2.00000
153 -2.1260 2.00000
154 -2.1177 2.00000
155 -1.9998 2.00000
156 -1.9663 2.00000
157 -1.9518 2.00000
158 -1.9283 2.00000
159 -1.8981 2.00000
160 -1.8661 2.00000
161 -1.8118 2.00000
162 -1.7394 2.00000
163 -1.6618 2.00001
164 -0.9924 1.23830
165 0.3033 -0.00000
166 0.3179 -0.00000
167 0.7582 -0.00000
168 0.7665 -0.00000
169 1.4299 -0.00000
170 1.4820 -0.00000
171 1.5397 -0.00000
172 1.5513 -0.00000
173 1.5668 -0.00000
174 1.5842 -0.00000
175 1.6965 -0.00000
176 1.7069 -0.00000
177 1.8754 -0.00000
178 1.9068 -0.00000
179 2.1162 -0.00000
180 2.1431 -0.00000
181 2.1556 -0.00000
182 2.1775 -0.00000
183 2.2744 -0.00000
184 2.2818 -0.00000
185 2.2896 -0.00000
186 2.3173 -0.00000
187 2.3363 -0.00000
188 2.3608 -0.00000
189 2.4992 -0.00000
190 2.5275 -0.00000
191 2.5508 -0.00000
192 2.5814 -0.00000
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194 2.7609 -0.00000
195 3.2187 -0.00000
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198 3.3588 -0.00000
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200 3.4092 -0.00000
201 3.4616 -0.00000
202 3.4657 -0.00000
203 3.5467 -0.00000
204 3.5926 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6671 2.00000
2 -24.1601 2.00000
3 -24.0366 2.00000
4 -23.3501 2.00000
5 -22.9545 2.00000
6 -21.9766 2.00000
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11 -21.2657 2.00000
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128 -3.5178 2.00000
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138 -2.9635 2.00000
139 -2.9045 2.00000
140 -2.8210 2.00000
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144 -2.6416 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, 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 30279.09352-36055.84020 29877.29326 54.21566 58.63108 -2.41530
Hartree 34685.58945-29677.45183 33780.53995 11.08944 68.32043 13.60987
E(xc) -1328.19450 -1329.76069 -1327.52204 0.28407 -0.17505 -0.24575
Local -69222.81676 61466.65271-67879.30488 -63.52225 -134.47037 -19.46234
n-local 888.88021 907.91808 908.36159 -1.17835 0.56415 3.92668
augment -22.32029 -20.79411 -24.12463 -0.22025 0.35322 0.89555
Kinetic 4568.06512 4545.42483 4502.61304 -1.73553 6.98157 2.81108
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1465828 -19.2945440 -17.5870545 -1.0672112 0.2050354 -0.8802108
in kB -5.4439609 -14.6977577 -13.3970653 -0.8129558 0.1561872 -0.6705069
external PRESSURE = -11.1795946 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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0.404E+02 -.879E+02 0.310E+02 -.455E+02 0.890E+02 -.354E+02 0.513E+01 -.107E+01 0.441E+01 0.972E-04 -.174E-03 0.909E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.803E+00 -.468E+01 0.979E-05 0.111E-03 -.739E-05
-.417E+02 0.111E+03 0.313E+02 0.470E+02 -.112E+03 -.360E+02 -.531E+01 0.873E+00 0.470E+01 0.361E-04 -.872E-05 -.338E-04
0.402E+02 -.860E+02 -.277E+02 -.452E+02 0.871E+02 0.320E+02 0.499E+01 -.109E+01 -.431E+01 -.684E-04 -.159E-03 0.715E-04
0.880E+01 -.984E+02 0.171E+02 -.862E+01 0.102E+03 -.231E+02 -.700E-01 -.402E+01 0.586E+01 -.844E-04 -.200E-03 0.388E-04
-.417E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.894E+00 -.469E+01 0.700E-05 -.458E-05 0.151E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.922E+00 0.463E+01 0.130E-04 0.108E-03 0.444E-05
-.221E+02 -.127E+03 0.265E+02 0.265E+02 0.133E+03 -.271E+02 -.440E+01 -.646E+01 0.522E+00 -.934E-04 -.295E-03 0.125E-04
0.386E+02 -.846E+02 0.301E+02 -.439E+02 0.856E+02 -.344E+02 0.525E+01 -.101E+01 0.432E+01 0.843E-04 -.175E-03 0.805E-04
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.856E+00 -.469E+01 0.164E-04 0.104E-03 -.185E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.880E+00 0.470E+01 0.139E-04 -.840E-05 -.215E-04
0.325E+02 -.861E+02 -.312E+02 -.373E+02 0.871E+02 0.355E+02 0.484E+01 -.103E+01 -.434E+01 -.413E-04 -.165E-03 0.531E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.866E+00 -.470E+01 0.289E-04 -.101E-04 0.331E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.869E+00 0.465E+01 0.757E-05 0.108E-03 0.270E-05
0.404E+01 -.541E+02 -.364E+00 -.413E+01 0.475E+02 -.337E-01 0.458E-01 0.679E+01 0.372E+00 -.136E-04 0.163E-03 0.114E-04
0.278E+02 -.595E+03 -.592E+02 -.332E+02 0.609E+03 0.591E+02 0.543E+01 -.139E+02 0.224E+00 0.128E-05 -.314E-03 -.943E-04
-.209E+03 -.822E+03 -.492E+02 0.253E+03 0.837E+03 0.402E+02 -.445E+02 -.148E+02 0.899E+01 0.128E-02 -.647E-03 0.151E-03
0.126E+03 -.866E+03 0.336E+03 -.144E+03 0.885E+03 -.373E+03 0.175E+02 -.182E+02 0.372E+02 -.412E-03 -.102E-02 -.467E-03
0.402E+02 -.804E+03 -.321E+03 -.499E+02 0.817E+03 0.365E+03 0.968E+01 -.135E+02 -.443E+02 0.244E-03 -.965E-03 0.921E-03
0.190E+03 -.753E+03 -.315E+02 -.212E+03 0.764E+03 0.384E+02 0.222E+02 -.102E+02 -.693E+01 -.133E-02 -.108E-02 -.246E-03
0.110E+02 -.816E+03 -.231E+02 -.110E+02 0.862E+03 0.255E+02 0.226E-01 -.463E+02 -.233E+01 -.560E-04 0.101E-02 0.116E-03
-.240E+03 -.700E+03 0.231E+03 0.274E+03 0.703E+03 -.247E+03 -.330E+02 -.348E+01 0.153E+02 0.660E-03 -.157E-02 -.120E-02
-----------------------------------------------------------------------------------------------
-.752E+02 0.712E+02 0.357E+02 0.000E+00 -.227E-11 -.284E-13 0.752E+02 -.713E+02 -.357E+02 0.490E-03 -.134E-01 0.612E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51090 7.79804 0.67841 0.001875 0.008036 0.001499
6.51536 9.75640 4.81628 -0.001594 0.009720 0.001308
0.76301 7.79078 2.08778 0.003250 0.003393 0.002534
0.76533 9.71463 3.44574 0.001338 0.005698 0.012706
6.59551 13.74205 4.76261 0.018760 0.003194 0.019560
0.79936 13.62390 3.30521 0.026658 0.001560 -0.010040
6.50461 11.62207 0.71615 -0.003016 0.007570 -0.007200
6.48225 5.82381 4.79312 0.000303 -0.002933 -0.001530
0.76493 11.61803 2.09118 0.000764 -0.016648 -0.023098
0.73301 5.80413 3.39912 0.002587 -0.000194 0.005275
2.70187 16.69274 5.60342 -0.088779 0.048446 0.183162
6.51439 7.80477 6.12497 0.002687 0.000704 0.003475
6.51228 9.73810 10.17249 0.005498 0.005081 -0.011196
0.76621 7.84056 7.52746 0.002974 0.002772 -0.004773
0.77209 9.83382 8.80728 -0.001122 0.003902 -0.008128
6.52977 13.61721 10.30812 0.008163 0.007964 -0.003280
0.79194 13.76121 8.89513 0.020594 0.172736 -0.048166
6.52275 11.75878 6.07572 0.003422 0.006497 -0.006443
6.48294 5.80630 10.21514 0.003002 0.000893 -0.002957
0.77684 11.82522 7.48425 -0.001536 -0.018487 -0.013241
0.73744 5.83662 8.83174 0.002448 0.006844 -0.000893
2.67840 7.79879 0.67916 0.003135 -0.003742 0.002232
2.68213 9.76223 4.81409 0.006345 -0.038146 -0.024128
4.59463 7.80243 2.08684 -0.000003 0.008597 0.001935
4.60055 9.72492 3.45055 0.002855 0.013789 0.002066
2.70820 13.70718 4.71133 -0.008494 -0.007441 0.041324
4.66469 13.71151 3.36687 -0.015135 0.025334 0.007086
2.70795 11.61922 0.74315 0.011812 -0.001986 0.010536
2.64804 5.81961 4.79142 0.000804 0.005336 -0.003839
4.61999 11.66659 2.14773 0.010201 0.010948 0.002703
4.56568 5.81592 3.40155 -0.000030 -0.002438 0.000649
2.67561 7.80509 6.11769 0.000610 -0.010465 0.008585
2.68810 9.74384 10.18326 0.002247 -0.002760 -0.008242
4.59254 7.81844 7.51636 0.001761 0.007557 -0.003065
4.59750 9.79677 8.80321 0.006460 0.010781 -0.006524
2.71038 13.60135 10.33316 0.002205 0.004303 0.017729
4.60292 13.71694 8.87584 -0.011821 0.050727 -0.013706
2.69286 11.76051 6.07257 0.005323 -0.016198 0.014110
2.65315 5.80622 10.21676 0.002180 -0.004233 -0.002199
4.60573 11.77915 7.48809 0.006740 -0.004616 -0.004416
4.56717 5.82426 8.82798 0.001621 0.000956 0.001838
4.50470 16.79236 8.08132 -0.020282 -0.030306 -0.040766
2.59116 14.99281 5.68594 -0.003558 -0.001559 -0.034894
0.86528 14.93051 2.25783 0.003507 0.007857 0.004449
2.56630 4.51400 5.85648 0.000948 0.009294 0.004469
0.64829 4.49391 2.34001 0.003330 0.001125 -0.000714
2.78977 14.92464 0.50870 -0.004849 -0.000468 0.003713
0.84364 15.31102 8.45214 -0.024680 -0.201281 0.136199
2.56608 4.50183 0.44512 0.002026 -0.001221 0.002412
0.65106 4.55686 7.73668 0.002528 0.002191 -0.000723
6.70756 14.96230 5.84523 0.021423 -0.004310 -0.006883
4.72850 14.97576 2.27265 0.014369 -0.013275 -0.006617
6.39590 4.52038 5.86048 0.003627 -0.002560 0.000582
4.48298 4.50819 2.33915 0.003270 -0.002759 0.000593
6.59995 14.94377 0.48127 0.000611 0.010619 -0.000808
4.55084 15.12541 8.06756 -0.032470 0.026817 0.016779
6.39772 4.50168 0.44319 0.002355 -0.001789 0.000008
4.48160 4.53733 7.74141 0.003675 -0.000193 -0.000126
0.09539 15.05051 1.61520 -0.010081 0.004320 -0.013444
7.15568 4.43909 6.51334 -0.000406 -0.002433 -0.000940
1.40694 4.40350 1.68846 0.000402 0.000299 0.001845
2.01994 15.04860 1.15711 -0.010128 0.003275 0.003214
0.85734 15.84863 7.60781 0.105853 0.055982 -0.143520
7.15651 4.40809 1.09423 0.000254 -0.000897 -0.001457
1.41401 4.45808 7.08960 0.000946 0.003689 0.001418
7.27544 15.76573 5.74994 -0.028887 -0.018027 0.012860
3.94407 15.08535 1.64599 0.006692 0.006842 -0.010512
3.32554 4.42556 6.50846 0.000888 0.006133 -0.001961
5.24167 4.41662 1.68766 -0.000847 -0.001999 0.000941
5.84022 15.06193 1.14604 -0.002451 -0.002454 0.007224
3.32472 4.41214 1.09690 0.000802 -0.001042 -0.000971
5.24269 4.44630 7.09095 0.001163 -0.000681 0.002930
3.34492 19.07697 7.09243 -0.048433 0.141328 -0.026318
3.38772 17.44961 7.00299 -0.016196 -0.037762 0.047938
6.00575 17.24728 7.78987 -0.028769 0.057040 0.001049
2.04160 17.30328 4.25835 -0.112133 0.055087 0.034987
4.18951 17.19603 9.59731 -0.014917 -0.003371 -0.045881
1.07946 16.75435 6.34200 -0.000819 -0.059824 0.012435
3.34786 20.05740 7.14515 0.000879 -0.042337 0.023828
4.23276 16.70860 4.90087 0.143266 -0.264404 -0.116585
-----------------------------------------------------------------------------------
total drift: 0.029085 -0.027645 0.075907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9887284178 eV
energy without entropy= -445.9099875847 energy(sigma->0) = -445.96248147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.930 0.061 1.714
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.918 0.172 1.796
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.893 0.459 1.948
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.708 0.904 0.183 1.796
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.719
26 0.706 0.926 0.184 1.816
27 0.714 0.905 0.152 1.771
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.719 0.906 0.154 1.778
37 0.707 0.903 0.176 1.786
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.949 0.478 2.056
43 1.244 2.953 0.006 4.202
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.953 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.199
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 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 0.135 0.006 0.000 0.141
63 0.133 0.006 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 1.009 2.073 0.006 3.088
75 1.475 3.748 0.006 5.229
76 1.473 3.752 0.005 5.230
77 1.474 3.748 0.006 5.228
78 1.471 3.740 0.003 5.214
79 1.471 3.741 0.006 5.219
80 1.475 3.733 0.004 5.212
--------------------------------------------------
tot 61.80 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810212. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9197. 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): 784.669
User time (sec): 782.869
System time (sec): 1.800
Elapsed time (sec): 784.701
Maximum memory used (kb): 1574780.
Average memory used (kb): N/A
Minor page faults: 172974
Major page faults: 0
Voluntary context switches: 8351