./iterations/neb0_image09_iter59_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 21:24:02
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 19 2.38 24 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 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 23 2.36 3 2.36
5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.38
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.37 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 28 2.36 7 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 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 0.812- 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 2.37 41 2.37 1 2.38
20 0.101 0.467 0.691- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.386 0.445- 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 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.62 6 2.38 38 2.38 27 2.38
27 0.610 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.38
28 0.353 0.459 0.068- 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 0.460 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 0.564- 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 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.63 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 2.37 22 2.38
40 0.601 0.465 0.691- 38 2.38 35 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69
43 0.340 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 0.111 0.605 0.779- 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 0.876 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.63 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 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.114 0.626 0.701- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.948 0.623 0.529- 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 0.434 0.754 0.656- 79 0.96
74 0.440 0.689 0.647- 42 1.69 11 1.73
75 0.782 0.681 0.718- 42 1.60
76 0.266 0.684 0.394- 11 1.62
77 0.548 0.679 0.887- 42 1.60
78 0.140 0.661 0.585- 11 1.79
79 0.437 0.792 0.659- 73 0.96
80 0.553 0.660 0.451- 11 1.69
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)
0.849696390 0.307866050 0.062639530
0.850206540 0.385203980 0.444499900
0.099621300 0.307590850 0.192749840
0.100053220 0.383577620 0.318155260
0.861372460 0.542452230 0.439368690
0.104596950 0.537961000 0.304801310
0.849440710 0.458842500 0.065777720
0.845902620 0.229909250 0.442317940
0.100065520 0.458727300 0.193174530
0.095674760 0.229141180 0.313686910
0.353638630 0.659205060 0.516913850
0.850093520 0.308126650 0.565190010
0.850083570 0.384424460 0.938436360
0.100096580 0.309574630 0.694512940
0.100831130 0.388295630 0.812335390
0.851895250 0.537740090 0.951259350
0.103296450 0.543462780 0.820924940
0.851185390 0.464286180 0.560833040
0.846039380 0.229225400 0.942607430
0.101426040 0.467006370 0.690713740
0.096305600 0.230440660 0.814921810
0.349486890 0.307871330 0.062686270
0.349999390 0.385556910 0.444512330
0.599537830 0.308029440 0.192660150
0.600164060 0.383973650 0.318527340
0.354003970 0.541248240 0.434814620
0.609584140 0.541128740 0.310165220
0.353179890 0.458701710 0.068376290
0.345584640 0.229858020 0.442153730
0.603214410 0.460472910 0.197598210
0.595786390 0.229559210 0.313883310
0.349194640 0.308278820 0.564377470
0.350580750 0.384629390 0.939552580
0.599221150 0.308699420 0.693548790
0.599869160 0.386842170 0.812279340
0.353561060 0.536971860 0.953609580
0.600350630 0.541589690 0.819241930
0.351319960 0.464368600 0.560497290
0.346229400 0.229218490 0.942774460
0.600817690 0.465140100 0.691059510
0.595992590 0.229945050 0.814591250
0.587142630 0.663073540 0.746316330
0.339797570 0.592027060 0.525226050
0.112820720 0.589596660 0.208290480
0.334896610 0.178322390 0.540475370
0.084622770 0.177414010 0.215927240
0.364024550 0.589214310 0.047087240
0.110751460 0.604585230 0.779220870
0.334868100 0.177712170 0.041092160
0.084962660 0.179884090 0.713933200
0.875576060 0.590619760 0.539030670
0.617368880 0.591212230 0.209429790
0.834665260 0.178431270 0.540789840
0.585007220 0.177924380 0.215831890
0.861151110 0.590057440 0.044701130
0.592328890 0.597272790 0.744807630
0.834878260 0.177700710 0.040893900
0.584883910 0.179109140 0.714372920
0.012162990 0.594191120 0.149043560
0.933797550 0.175237520 0.601031850
0.183614080 0.173840090 0.155813940
0.263514230 0.594223200 0.106748710
0.113648840 0.625587280 0.700785720
0.933897440 0.174010000 0.100952730
0.184510300 0.175998420 0.654230240
0.947873080 0.622736390 0.529174730
0.514535590 0.595675890 0.152068190
0.434017480 0.174770720 0.600554960
0.684010080 0.174333250 0.155714530
0.761706890 0.594783280 0.105849570
0.433867830 0.174163910 0.101213960
0.684181730 0.175506230 0.654356650
0.434161100 0.754270500 0.656260560
0.440302880 0.688890190 0.647126940
0.782494420 0.681469820 0.717951530
0.266229300 0.683744340 0.393603410
0.547754560 0.678647090 0.886917070
0.140480270 0.660938890 0.584536620
0.437143740 0.792134770 0.658878890
0.553190940 0.659980590 0.451280140
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)
0.84969639 0.30786605 0.06263953
0.85020654 0.38520398 0.44449990
0.09962130 0.30759085 0.19274984
0.10005322 0.38357762 0.31815526
0.86137246 0.54245223 0.43936869
0.10459695 0.53796100 0.30480131
0.84944071 0.45884250 0.06577772
0.84590262 0.22990925 0.44231794
0.10006552 0.45872730 0.19317453
0.09567476 0.22914118 0.31368691
0.35363863 0.65920506 0.51691385
0.85009352 0.30812665 0.56519001
0.85008357 0.38442446 0.93843636
0.10009658 0.30957463 0.69451294
0.10083113 0.38829563 0.81233539
0.85189525 0.53774009 0.95125935
0.10329645 0.54346278 0.82092494
0.85118539 0.46428618 0.56083304
0.84603938 0.22922540 0.94260743
0.10142604 0.46700637 0.69071374
0.09630560 0.23044066 0.81492181
0.34948689 0.30787133 0.06268627
0.34999939 0.38555691 0.44451233
0.59953783 0.30802944 0.19266015
0.60016406 0.38397365 0.31852734
0.35400397 0.54124824 0.43481462
0.60958414 0.54112874 0.31016522
0.35317989 0.45870171 0.06837629
0.34558464 0.22985802 0.44215373
0.60321441 0.46047291 0.19759821
0.59578639 0.22955921 0.31388331
0.34919464 0.30827882 0.56437747
0.35058075 0.38462939 0.93955258
0.59922115 0.30869942 0.69354879
0.59986916 0.38684217 0.81227934
0.35356106 0.53697186 0.95360958
0.60035063 0.54158969 0.81924193
0.35131996 0.46436860 0.56049729
0.34622940 0.22921849 0.94277446
0.60081769 0.46514010 0.69105951
0.59599259 0.22994505 0.81459125
0.58714263 0.66307354 0.74631633
0.33979757 0.59202706 0.52522605
0.11282072 0.58959666 0.20829048
0.33489661 0.17832239 0.54047537
0.08462277 0.17741401 0.21592724
0.36402455 0.58921431 0.04708724
0.11075146 0.60458523 0.77922087
0.33486810 0.17771217 0.04109216
0.08496266 0.17988409 0.71393320
0.87557606 0.59061976 0.53903067
0.61736888 0.59121223 0.20942979
0.83466526 0.17843127 0.54078984
0.58500722 0.17792438 0.21583189
0.86115111 0.59005744 0.04470113
0.59232889 0.59727279 0.74480763
0.83487826 0.17770071 0.04089390
0.58488391 0.17910914 0.71437292
0.01216299 0.59419112 0.14904356
0.93379755 0.17523752 0.60103185
0.18361408 0.17384009 0.15581394
0.26351423 0.59422320 0.10674871
0.11364884 0.62558728 0.70078572
0.93389744 0.17401000 0.10095273
0.18451030 0.17599842 0.65423024
0.94787308 0.62273639 0.52917473
0.51453559 0.59567589 0.15206819
0.43401748 0.17477072 0.60055496
0.68401008 0.17433325 0.15571453
0.76170689 0.59478328 0.10584957
0.43386783 0.17416391 0.10121396
0.68418173 0.17550623 0.65435665
0.43416110 0.75427050 0.65626056
0.44030288 0.68889019 0.64712694
0.78249442 0.68146982 0.71795153
0.26622930 0.68374434 0.39360341
0.54775456 0.67864709 0.88691707
0.14048027 0.66093889 0.58453662
0.43714374 0.79213477 0.65887889
0.55319094 0.65998059 0.45128014
position of ions in cartesian coordinates (Angst):
6.51130841 7.79707716 0.67884087
6.51521774 9.75575304 4.81716099
0.76340798 7.79010739 2.08888013
0.76671783 9.71456352 3.44793127
6.60078330 13.73825367 4.76155273
0.80153689 13.62450788 3.30321104
6.50934910 11.62073692 0.71285025
6.48223637 5.82272765 4.79351452
0.76681209 11.61781935 2.09348261
0.73316525 5.80327535 3.39950660
2.70996819 16.69515919 5.60192979
6.51435165 7.80367716 6.12511109
6.51427541 9.73601076 10.17007883
0.76705010 7.84034899 7.52661730
0.77267903 9.83405278 8.80348983
6.52815849 13.61891307 10.30904490
0.79157103 13.76384706 8.89657702
6.52271876 11.75860465 6.07789347
6.48328437 5.80540833 10.21528180
0.77723789 11.82749673 7.48544439
0.73799944 5.83618624 8.83151953
2.67815299 7.79721088 0.67934741
2.68208033 9.76469141 4.81729569
4.59431835 7.80121520 2.08790814
4.59911721 9.72459345 3.45196360
2.71276782 13.70776118 4.71219909
4.67130422 13.70473469 3.36134113
2.70645282 11.61717125 0.74101163
2.64824965 5.82143019 4.79173493
4.62249235 11.66202901 2.14142318
4.56557069 5.81386246 3.40163504
2.67591345 7.80753105 6.11630538
2.68653535 9.74120086 10.18217559
4.59189159 7.81818325 7.51616856
4.59685736 9.79724217 8.80288240
2.70937376 13.59945672 10.33451496
4.60054691 13.71640881 8.87833780
2.69219999 11.76069204 6.07425486
2.65319052 5.80523332 10.21709194
4.60412604 11.78023120 7.48919159
4.56715082 5.82363433 8.82793717
4.49933269 16.79313309 8.08802411
2.60390276 14.99379573 5.69201126
0.86455646 14.93224293 2.25729809
2.56634621 4.51622851 5.85727211
0.64847275 4.49322270 2.34005964
2.78955653 14.92255946 0.51029666
0.84869951 15.31184645 8.44461917
2.56612774 4.50077396 0.44532642
0.65107736 4.55578044 7.73707971
6.70962691 14.95815417 5.84161552
4.73095946 14.97315918 2.26964509
6.39612335 4.51898603 5.86068010
4.48296883 4.50614843 2.33902631
6.59908707 14.94391274 0.48443777
4.53907552 15.12665013 8.07167394
6.39775559 4.50048372 0.44317783
4.48202389 4.53615390 7.74184507
0.09320621 15.04860314 1.61522381
7.15578401 4.43810048 6.51353843
1.40705306 4.40270889 1.68859618
2.01933590 15.04941561 1.15686352
0.87090243 15.84374857 7.59459705
7.15654947 4.40701206 1.09405098
1.41392088 4.45737118 7.09006321
7.26364620 15.77154636 5.73480413
3.94293768 15.08620673 1.64800251
3.32591935 4.42627821 6.50837025
5.24163764 4.41519876 1.68751885
5.83703607 15.06360031 1.14711931
3.32477257 4.41091002 1.09688200
5.24295302 4.44490588 7.09143315
3.32701993 19.10280554 7.11206632
3.37408500 17.44697073 7.01308290
5.99633299 17.25904096 7.78062740
2.04014175 17.31664590 4.26558249
4.19749797 17.18755193 9.61175089
1.07651436 16.73907052 6.33477533
3.34987619 20.06176361 7.14044184
4.23915749 16.71480042 4.89064021
--------------------------------------------------------------------------------------------------------
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 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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 2347
Maximum index for augmentation-charges 4217 (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) : 0.2096714E+04 (-0.1161117E+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 = 24078.89206920
-Hartree energ DENC = -38253.22590055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23248969
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00574163
eigenvalues EBANDS = -539.27803955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.71371330 eV
energy without entropy = 2096.70797167 energy(sigma->0) = 2096.71179942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2237406E+04 (-0.2146100E+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 = 24078.89206920
-Hartree energ DENC = -38253.22590055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23248969
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02076355
eigenvalues EBANDS = -2776.69898777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.69221300 eV
energy without entropy = -140.71297654 energy(sigma->0) = -140.69913418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3255645E+03 (-0.3220989E+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 = 24078.89206920
-Hartree energ DENC = -38253.22590055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23248969
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01517996
eigenvalues EBANDS = -3102.22750184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.25667057 eV
energy without entropy = -466.24149061 energy(sigma->0) = -466.25161058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1292928E+02 (-0.1287748E+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 = 24078.89206920
-Hartree energ DENC = -38253.22590055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23248969
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01662266
eigenvalues EBANDS = -3115.15533877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.18595021 eV
energy without entropy = -479.16932755 energy(sigma->0) = -479.18040932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4737245E+00 (-0.4734729E+00)
number of electron 325.9999820 magnetization
augmentation part 12.2059513 magnetization
Broyden mixing:
rms(total) = 0.42683E+01 rms(broyden)= 0.42649E+01
rms(prec ) = 0.44517E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38253.22590055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23248969
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01665077
eigenvalues EBANDS = -3115.62903514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.65967469 eV
energy without entropy = -479.64302391 energy(sigma->0) = -479.65412443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3251723E+02 (-0.1424481E+02)
number of electron 325.9999843 magnetization
augmentation part 9.4571121 magnetization
Broyden mixing:
rms(total) = 0.27128E+01 rms(broyden)= 0.27109E+01
rms(prec ) = 0.27740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38658.70575693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.46203437
PAW double counting = 19890.80462975 -19221.81904521
entropy T*S EENTRO = 0.00984499
eigenvalues EBANDS = -2697.66809056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14244019 eV
energy without entropy = -447.15228518 energy(sigma->0) = -447.14572185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1944605E+01 (-0.7542763E+01)
number of electron 325.9999854 magnetization
augmentation part 9.1039905 magnetization
Broyden mixing:
rms(total) = 0.13670E+01 rms(broyden)= 0.13652E+01
rms(prec ) = 0.14340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9927
1.1927 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38715.00495182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50270721
PAW double counting = 26863.16641069 -26194.23936483
entropy T*S EENTRO = -0.01569062
eigenvalues EBANDS = -2647.27009874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.08704471 eV
energy without entropy = -449.07135409 energy(sigma->0) = -449.08181450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.2829920E+01 (-0.8110320E+00)
number of electron 325.9999848 magnetization
augmentation part 9.0885704 magnetization
Broyden mixing:
rms(total) = 0.86140E+00 rms(broyden)= 0.85972E+00
rms(prec ) = 0.91403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
1.4570 1.1592 0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38722.75459512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.02712202
PAW double counting = 30779.34038725 -30109.98718253
entropy T*S EENTRO = -0.02260412
eigenvalues EBANDS = -2639.63419602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25712512 eV
energy without entropy = -446.23452100 energy(sigma->0) = -446.24959042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5763882E+00 (-0.1493585E+01)
number of electron 325.9999850 magnetization
augmentation part 9.4092227 magnetization
Broyden mixing:
rms(total) = 0.48300E+00 rms(broyden)= 0.48015E+00
rms(prec ) = 0.56022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
2.1852 0.9654 0.9654 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38742.46883472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.72255033
PAW double counting = 33126.43187576 -32456.95182621
entropy T*S EENTRO = -0.00723911
eigenvalues EBANDS = -2622.33398282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.83351337 eV
energy without entropy = -446.82627425 energy(sigma->0) = -446.83110033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.8286206E+00 (-0.6171988E-01)
number of electron 325.9999848 magnetization
augmentation part 9.2066195 magnetization
Broyden mixing:
rms(total) = 0.31927E+00 rms(broyden)= 0.31705E+00
rms(prec ) = 0.35145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
2.2580 1.0769 1.0769 0.8729 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.98795435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48507320
PAW double counting = 34911.27322520 -34242.03644930
entropy T*S EENTRO = -0.05397682
eigenvalues EBANDS = -2597.45875407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00489273 eV
energy without entropy = -445.95091591 energy(sigma->0) = -445.98690046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1326277E+00 (-0.2436919E+00)
number of electron 325.9999852 magnetization
augmentation part 9.3211195 magnetization
Broyden mixing:
rms(total) = 0.41405E+00 rms(broyden)= 0.41173E+00
rms(prec ) = 0.48342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1010
2.3032 1.5006 0.9498 0.9498 0.5523 0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38774.61127585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94007044
PAW double counting = 34969.30300403 -34300.01654723
entropy T*S EENTRO = 0.01544611
eigenvalues EBANDS = -2592.54216139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13752047 eV
energy without entropy = -446.15296659 energy(sigma->0) = -446.14266918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1206896E+00 (-0.2021633E+00)
number of electron 325.9999848 magnetization
augmentation part 9.1338031 magnetization
Broyden mixing:
rms(total) = 0.31237E+00 rms(broyden)= 0.30908E+00
rms(prec ) = 0.35220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.3655 2.3655 0.9787 0.9787 0.9556 0.5090 0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38773.19763027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12810575
PAW double counting = 34971.00242986 -34301.67389796
entropy T*S EENTRO = -0.05030027
eigenvalues EBANDS = -2593.99948137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01683086 eV
energy without entropy = -445.96653059 energy(sigma->0) = -446.00006410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.4400247E-01 (-0.1682139E+00)
number of electron 325.9999851 magnetization
augmentation part 9.3250673 magnetization
Broyden mixing:
rms(total) = 0.36521E+00 rms(broyden)= 0.36301E+00
rms(prec ) = 0.42261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
2.4119 2.4119 0.9681 0.9681 0.9203 0.6660 0.4750 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38770.57706014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85570935
PAW double counting = 34642.63841500 -33973.14670421
entropy T*S EENTRO = -0.01334163
eigenvalues EBANDS = -2596.59179510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06083333 eV
energy without entropy = -446.04749170 energy(sigma->0) = -446.05638612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.9672490E-01 (-0.4033709E-01)
number of electron 325.9999849 magnetization
augmentation part 9.2331142 magnetization
Broyden mixing:
rms(total) = 0.36538E-01 rms(broyden)= 0.29795E-01
rms(prec ) = 0.34702E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
2.4690 2.4690 1.1411 0.9597 0.9597 0.7207 0.7207 0.4741 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38769.73646717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96393800
PAW double counting = 34649.69290034 -33980.20054606
entropy T*S EENTRO = -0.07717574
eigenvalues EBANDS = -2597.38070120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96410843 eV
energy without entropy = -445.88693269 energy(sigma->0) = -445.93838318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8712332E-02 (-0.1771205E-02)
number of electron 325.9999849 magnetization
augmentation part 9.2304620 magnetization
Broyden mixing:
rms(total) = 0.29728E-01 rms(broyden)= 0.29384E-01
rms(prec ) = 0.33855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.5678 2.5678 1.2326 0.9251 0.9251 0.7738 0.7738 0.7195 0.4762 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38770.09587090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01347804
PAW double counting = 34645.65578321 -33976.15949847
entropy T*S EENTRO = -0.08006863
eigenvalues EBANDS = -2597.08058742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97282076 eV
energy without entropy = -445.89275213 energy(sigma->0) = -445.94613122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1042146E-02 (-0.4556844E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2358306 magnetization
Broyden mixing:
rms(total) = 0.10978E-01 rms(broyden)= 0.10900E-01
rms(prec ) = 0.15070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
2.9237 2.3362 1.6810 0.9805 0.9805 0.8580 0.7061 0.7061 0.6058 0.4688
0.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38770.14211765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04473925
PAW double counting = 34614.22177801 -33944.71872030
entropy T*S EENTRO = -0.07900915
eigenvalues EBANDS = -2597.07447648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97386291 eV
energy without entropy = -445.89485376 energy(sigma->0) = -445.94752652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1926998E-02 (-0.1553346E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2298669 magnetization
Broyden mixing:
rms(total) = 0.92941E-02 rms(broyden)= 0.92521E-02
rms(prec ) = 0.12126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
3.0539 2.3590 2.0791 0.8791 0.8791 0.9603 0.9603 0.7529 0.7529 0.2933
0.4726 0.5650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38770.18365635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08098556
PAW double counting = 34604.00561300 -33934.50756661
entropy T*S EENTRO = -0.07966347
eigenvalues EBANDS = -2597.06544545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97578990 eV
energy without entropy = -445.89612643 energy(sigma->0) = -445.94923541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2958904E-02 (-0.5331072E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2404151 magnetization
Broyden mixing:
rms(total) = 0.36291E-01 rms(broyden)= 0.36164E-01
rms(prec ) = 0.42500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
3.3975 2.2806 2.2806 1.2873 0.9414 0.9414 0.9546 0.9546 0.7258 0.7258
0.2933 0.4741 0.6142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38769.88997472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07383051
PAW double counting = 34590.57209077 -33921.07735200
entropy T*S EENTRO = -0.07867567
eigenvalues EBANDS = -2597.35261110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97874881 eV
energy without entropy = -445.90007314 energy(sigma->0) = -445.95252359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.3124592E-02 (-0.1459589E-02)
number of electron 325.9999849 magnetization
augmentation part 9.2194436 magnetization
Broyden mixing:
rms(total) = 0.50604E-01 rms(broyden)= 0.50254E-01
rms(prec ) = 0.58020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
2.9624 2.6728 2.6728 1.6024 0.9215 0.9215 0.9921 0.9921 0.7663 0.7663
0.2933 0.4783 0.6113 0.6113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38769.11147370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06901331
PAW double counting = 34586.09888823 -33916.60229407
entropy T*S EENTRO = -0.07871408
eigenvalues EBANDS = -2598.13123650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98187340 eV
energy without entropy = -445.90315933 energy(sigma->0) = -445.95563538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4203505E-04 (-0.2280693E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2333135 magnetization
Broyden mixing:
rms(total) = 0.47901E-02 rms(broyden)= 0.40481E-02
rms(prec ) = 0.48355E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
3.7324 2.7734 2.3326 2.0642 0.9742 0.9742 1.0085 1.0085 0.7608 0.7608
0.7085 0.7085 0.2933 0.5614 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.95038484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05811152
PAW double counting = 34589.85965230 -33920.36149826
entropy T*S EENTRO = -0.07902452
eigenvalues EBANDS = -2598.28271503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98191544 eV
energy without entropy = -445.90289091 energy(sigma->0) = -445.95557393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1281837E-02 (-0.5291692E-04)
number of electron 325.9999849 magnetization
augmentation part 9.2323936 magnetization
Broyden mixing:
rms(total) = 0.46875E-02 rms(broyden)= 0.46834E-02
rms(prec ) = 0.54758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
4.8875 2.7309 2.3508 1.7174 1.1294 1.1294 1.0147 1.0147 0.7822 0.7822
0.2933 0.7866 0.7130 0.7130 0.4779 0.5443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.83314669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06462312
PAW double counting = 34588.64330561 -33919.14471470
entropy T*S EENTRO = -0.07925947
eigenvalues EBANDS = -2598.40794856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98319727 eV
energy without entropy = -445.90393780 energy(sigma->0) = -445.95677745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5188006E-03 (-0.3957843E-04)
number of electron 325.9999849 magnetization
augmentation part 9.2341702 magnetization
Broyden mixing:
rms(total) = 0.97151E-02 rms(broyden)= 0.96606E-02
rms(prec ) = 0.11053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
5.0796 2.9011 2.4190 1.7221 1.1683 1.1683 0.8979 0.8979 0.9003 0.9003
0.2933 0.7702 0.7702 0.7286 0.7286 0.4779 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.85025307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06910901
PAW double counting = 34590.51448742 -33921.01818832
entropy T*S EENTRO = -0.07927022
eigenvalues EBANDS = -2598.39354429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98371607 eV
energy without entropy = -445.90444585 energy(sigma->0) = -445.95729267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1958303E-03 (-0.1419899E-04)
number of electron 325.9999849 magnetization
augmentation part 9.2323169 magnetization
Broyden mixing:
rms(total) = 0.15533E-02 rms(broyden)= 0.14731E-02
rms(prec ) = 0.16371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
5.8385 2.8460 2.3622 1.8000 1.8000 1.0849 1.0849 0.9642 0.9642 0.8143
0.8143 0.2933 0.8110 0.8110 0.7001 0.7001 0.4782 0.5441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.72981200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06578822
PAW double counting = 34592.68084992 -33923.18383240
entropy T*S EENTRO = -0.07938113
eigenvalues EBANDS = -2598.51146793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98391190 eV
energy without entropy = -445.90453078 energy(sigma->0) = -445.95745153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2132035E-03 (-0.5887053E-05)
number of electron 325.9999849 magnetization
augmentation part 9.2326176 magnetization
Broyden mixing:
rms(total) = 0.81061E-03 rms(broyden)= 0.80048E-03
rms(prec ) = 0.93973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
6.1993 3.1524 2.3365 2.3365 1.3118 1.3118 1.0518 1.0518 0.9747 0.9747
0.8245 0.8245 0.2933 0.7837 0.7837 0.7356 0.7356 0.4781 0.5490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.64953142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06287992
PAW double counting = 34592.08249205 -33922.58494781
entropy T*S EENTRO = -0.07936542
eigenvalues EBANDS = -2598.58959583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98412511 eV
energy without entropy = -445.90475969 energy(sigma->0) = -445.95766997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1553501E-03 (-0.1938548E-05)
number of electron 325.9999849 magnetization
augmentation part 9.2319040 magnetization
Broyden mixing:
rms(total) = 0.32012E-02 rms(broyden)= 0.31925E-02
rms(prec ) = 0.37109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.1302 3.1246 2.5540 2.5540 1.3894 1.3894 1.0766 1.0766 0.9747 0.9747
0.2933 0.8252 0.8252 0.8041 0.8041 0.7856 0.7856 0.4782 0.6622 0.5459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.63151325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06398713
PAW double counting = 34593.38547073 -33923.88849724
entropy T*S EENTRO = -0.07936111
eigenvalues EBANDS = -2598.60831011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98428046 eV
energy without entropy = -445.90491934 energy(sigma->0) = -445.95782675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6918811E-04 (-0.8111062E-06)
number of electron 325.9999849 magnetization
augmentation part 9.2320550 magnetization
Broyden mixing:
rms(total) = 0.20083E-02 rms(broyden)= 0.20077E-02
rms(prec ) = 0.23422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4373
7.2384 3.2764 2.5243 2.5243 1.4517 1.0436 1.0436 1.1348 1.1348 0.9855
0.9855 0.2933 0.8297 0.8297 0.7839 0.7839 0.8606 0.4781 0.7176 0.7176
0.5465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.62657226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06473203
PAW double counting = 34593.45023614 -33923.95338719
entropy T*S EENTRO = -0.07934987
eigenvalues EBANDS = -2598.61395190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98434965 eV
energy without entropy = -445.90499977 energy(sigma->0) = -445.95789969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2247642E-04 (-0.1351086E-05)
number of electron 325.9999849 magnetization
augmentation part 9.2329627 magnetization
Broyden mixing:
rms(total) = 0.14263E-02 rms(broyden)= 0.14013E-02
rms(prec ) = 0.16153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
7.4055 3.1335 3.0096 2.3923 1.7073 1.7073 1.0996 1.0996 1.1231 1.1231
0.9968 0.9968 0.8238 0.8238 0.2933 0.7960 0.7960 0.4781 0.7572 0.7572
0.5468 0.6655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.62728471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06441889
PAW double counting = 34593.48717405 -33923.99037958
entropy T*S EENTRO = -0.07932658
eigenvalues EBANDS = -2598.61291760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98437212 eV
energy without entropy = -445.90504554 energy(sigma->0) = -445.95792993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3124754E-04 (-0.5604799E-06)
number of electron 325.9999849 magnetization
augmentation part 9.2324882 magnetization
Broyden mixing:
rms(total) = 0.48199E-03 rms(broyden)= 0.47385E-03
rms(prec ) = 0.55249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
7.6728 3.9945 2.7596 2.3185 2.3185 1.6231 1.0719 1.0719 1.0613 1.0613
0.9999 0.9999 0.2933 0.8337 0.8337 0.8143 0.8143 0.8068 0.8068 0.4781
0.7448 0.6997 0.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.61424696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06480390
PAW double counting = 34593.57154152 -33924.07500647
entropy T*S EENTRO = -0.07934211
eigenvalues EBANDS = -2598.62609665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98440337 eV
energy without entropy = -445.90506126 energy(sigma->0) = -445.95795600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1666744E-04 (-0.1192123E-06)
number of electron 325.9999849 magnetization
augmentation part 9.2324941 magnetization
Broyden mixing:
rms(total) = 0.42326E-03 rms(broyden)= 0.42315E-03
rms(prec ) = 0.47795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
7.7088 4.2264 2.9279 2.3640 2.3640 1.4940 1.0397 1.0397 1.1471 1.1471
1.0394 1.0394 0.2933 0.8305 0.8305 0.9140 0.9140 0.8143 0.8143 0.4781
0.7424 0.7424 0.6739 0.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.60771348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06483073
PAW double counting = 34593.71385072 -33924.21745244
entropy T*S EENTRO = -0.07934065
eigenvalues EBANDS = -2598.63253833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98442004 eV
energy without entropy = -445.90507939 energy(sigma->0) = -445.95797316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4420919E-05 (-0.7918923E-07)
number of electron 325.9999849 magnetization
augmentation part 9.2324941 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24078.89206920
-Hartree energ DENC = -38768.60714581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06499219
PAW double counting = 34593.66344659 -33924.16702575
entropy T*S EENTRO = -0.07934054
eigenvalues EBANDS = -2598.63329455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98442446 eV
energy without entropy = -445.90508392 energy(sigma->0) = -445.95797761
--------------------------------------------------------------------------------------------------------
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 -89.9419 2 -89.9435 3 -89.9351 4 -89.9274 5 -90.0727
6 -90.0980 7 -89.8169 8 -90.2826 9 -89.8103 10 -90.2747
11 -89.7329 12 -89.9014 13 -89.9412 14 -89.9293 15 -90.0213
16 -90.2428 17 -90.1835 18 -89.9244 19 -90.2694 20 -89.9805
21 -90.2844 22 -89.9372 23 -89.9494 24 -89.9395 25 -89.9169
26 -90.0054 27 -90.1604 28 -89.8091 29 -90.2848 30 -89.8369
31 -90.2771 32 -89.9044 33 -89.9464 34 -89.9156 35 -89.9925
36 -90.2064 37 -90.3112 38 -89.9173 39 -90.2665 40 -89.9821
41 -90.2812 42 -90.0257 43 -76.0666 44 -76.8549 45 -77.0555
46 -77.0556 47 -76.8085 48 -76.2052 49 -77.0552 50 -77.0637
51 -76.3756 52 -76.8398 53 -77.0464 54 -77.0547 55 -76.8377
56 -76.5281 57 -77.0588 58 -77.0515 59 -40.0327 60 -40.3635
61 -40.3915 62 -39.9424 63 -39.2691 64 -40.3917 65 -40.3676
66 -39.8729 67 -40.0108 68 -40.3760 69 -40.3884 70 -39.9103
71 -40.3893 72 -40.3599 73 -37.7619 74 -67.8509 75 -80.1914
76 -79.4270 77 -80.2549 78 -79.5876 79 -77.8434 80 -79.1472
E-fermi : -0.9586 XC(G=0): -5.5310 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6409 2.00000
2 -24.1386 2.00000
3 -24.0028 2.00000
4 -23.3047 2.00000
5 -22.9202 2.00000
6 -22.1938 2.00000
7 -21.7944 2.00000
8 -21.7512 2.00000
9 -21.6860 2.00000
10 -21.2654 2.00000
11 -21.2639 2.00000
12 -21.2623 2.00000
13 -21.2579 2.00000
14 -21.1015 2.00000
15 -21.0511 2.00000
16 -20.8263 2.00000
17 -20.7663 2.00000
18 -20.6159 2.00000
19 -20.5303 2.00000
20 -20.4786 2.00000
21 -20.3020 2.00000
22 -20.0444 2.00000
23 -14.7953 2.00000
24 -12.4444 2.00000
25 -11.7494 2.00000
26 -11.4393 2.00000
27 -11.3730 2.00000
28 -11.0017 2.00000
29 -10.9477 2.00000
30 -10.8196 2.00000
31 -10.6292 2.00000
32 -10.4908 2.00000
33 -10.4791 2.00000
34 -10.3683 2.00000
35 -10.3615 2.00000
36 -10.2240 2.00000
37 -10.1798 2.00000
38 -10.1325 2.00000
39 -10.1141 2.00000
40 -10.0660 2.00000
41 -9.7443 2.00000
42 -9.7237 2.00000
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44 -9.6218 2.00000
45 -9.5620 2.00000
46 -9.3530 2.00000
47 -9.2670 2.00000
48 -9.2441 2.00000
49 -9.0950 2.00000
50 -8.9050 2.00000
51 -8.8944 2.00000
52 -8.7461 2.00000
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54 -8.5462 2.00000
55 -8.3564 2.00000
56 -8.1581 2.00000
57 -7.9307 2.00000
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60 -7.7696 2.00000
61 -7.7225 2.00000
62 -7.6286 2.00000
63 -7.4765 2.00000
64 -7.2864 2.00000
65 -7.1900 2.00000
66 -7.0802 2.00000
67 -7.0288 2.00000
68 -6.9880 2.00000
69 -6.9264 2.00000
70 -6.9150 2.00000
71 -6.8353 2.00000
72 -6.6895 2.00000
73 -6.5784 2.00000
74 -6.5187 2.00000
75 -6.3562 2.00000
76 -6.3361 2.00000
77 -6.2734 2.00000
78 -6.2201 2.00000
79 -6.0823 2.00000
80 -5.9549 2.00000
81 -5.9026 2.00000
82 -5.8831 2.00000
83 -5.7991 2.00000
84 -5.7781 2.00000
85 -5.6577 2.00000
86 -5.6076 2.00000
87 -5.5468 2.00000
88 -5.5064 2.00000
89 -5.4836 2.00000
90 -5.1886 2.00000
91 -5.1335 2.00000
92 -5.0926 2.00000
93 -5.0822 2.00000
94 -5.0750 2.00000
95 -5.0428 2.00000
96 -4.9500 2.00000
97 -4.9270 2.00000
98 -4.8409 2.00000
99 -4.8108 2.00000
100 -4.7962 2.00000
101 -4.7791 2.00000
102 -4.7227 2.00000
103 -4.7221 2.00000
104 -4.6686 2.00000
105 -4.6672 2.00000
106 -4.6102 2.00000
107 -4.5556 2.00000
108 -4.5169 2.00000
109 -4.5026 2.00000
110 -4.4772 2.00000
111 -4.4382 2.00000
112 -4.3051 2.00000
113 -4.2721 2.00000
114 -4.2046 2.00000
115 -4.2017 2.00000
116 -4.1859 2.00000
117 -4.1180 2.00000
118 -4.1061 2.00000
119 -4.0599 2.00000
120 -3.9835 2.00000
121 -3.9304 2.00000
122 -3.8621 2.00000
123 -3.8256 2.00000
124 -3.7903 2.00000
125 -3.7306 2.00000
126 -3.6806 2.00000
127 -3.6120 2.00000
128 -3.6072 2.00000
129 -3.5687 2.00000
130 -3.5646 2.00000
131 -3.5266 2.00000
132 -3.4694 2.00000
133 -3.3557 2.00000
134 -3.2907 2.00000
135 -3.2370 2.00000
136 -3.2230 2.00000
137 -2.9076 2.00000
138 -2.6894 2.00000
139 -2.6777 2.00000
140 -2.6177 2.00000
141 -2.5079 2.00000
142 -2.4332 2.00000
143 -2.4154 2.00000
144 -2.3838 2.00000
145 -2.3765 2.00000
146 -2.3216 2.00000
147 -2.3106 2.00000
148 -2.2992 2.00000
149 -2.2675 2.00000
150 -2.1577 2.00000
151 -2.0829 2.00000
152 -2.0532 2.00000
153 -2.0480 2.00000
154 -2.0333 2.00000
155 -2.0212 2.00000
156 -1.9128 2.00000
157 -1.8545 2.00000
158 -1.7324 2.00000
159 -1.6488 2.00001
160 -1.5244 2.00047
161 -1.0904 1.88957
162 -1.0005 1.34639
163 -0.9810 1.18862
164 -0.6582 -0.05513
165 0.2272 -0.00000
166 0.5499 -0.00000
167 0.5560 -0.00000
168 0.6180 -0.00000
169 0.6193 -0.00000
170 0.6260 -0.00000
171 0.8067 -0.00000
172 0.8418 -0.00000
173 0.8856 -0.00000
174 0.8982 -0.00000
175 0.9922 -0.00000
176 1.0919 -0.00000
177 1.1468 -0.00000
178 1.2807 -0.00000
179 1.5311 -0.00000
180 1.5388 -0.00000
181 1.6272 -0.00000
182 1.6436 -0.00000
183 1.9771 -0.00000
184 1.9917 -0.00000
185 2.0493 -0.00000
186 2.1296 -0.00000
187 2.1862 -0.00000
188 2.2311 -0.00000
189 2.3175 -0.00000
190 2.3517 -0.00000
191 2.3802 -0.00000
192 2.4007 -0.00000
193 2.4495 -0.00000
194 2.4892 -0.00000
195 2.5410 -0.00000
196 2.7100 -0.00000
197 2.7227 -0.00000
198 2.7645 -0.00000
199 2.9132 -0.00000
200 2.9925 -0.00000
201 3.0840 -0.00000
202 3.0971 -0.00000
203 3.1063 -0.00000
204 3.1417 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6401 2.00000
2 -24.1376 2.00000
3 -24.0026 2.00000
4 -23.3056 2.00000
5 -22.9184 2.00000
6 -22.1928 2.00000
7 -21.6386 2.00000
8 -21.6351 2.00000
9 -21.6051 2.00000
10 -21.6022 2.00000
11 -21.5179 2.00000
12 -21.4958 2.00000
13 -20.9468 2.00000
14 -20.9442 2.00000
15 -20.9081 2.00000
16 -20.9042 2.00000
17 -20.6664 2.00000
18 -20.6558 2.00000
19 -20.6129 2.00000
20 -20.5087 2.00000
21 -20.3045 2.00000
22 -20.0445 2.00000
23 -14.7943 2.00000
24 -11.9127 2.00000
25 -11.9123 2.00000
26 -11.2704 2.00000
27 -11.2576 2.00000
28 -11.0271 2.00000
29 -11.0219 2.00000
30 -10.9068 2.00000
31 -10.9063 2.00000
32 -10.7176 2.00000
33 -10.7015 2.00000
34 -10.5875 2.00000
35 -10.5548 2.00000
36 -10.3790 2.00000
37 -10.3721 2.00000
38 -10.3340 2.00000
39 -10.3265 2.00000
40 -9.7802 2.00000
41 -9.7550 2.00000
42 -9.6460 2.00000
43 -9.6367 2.00000
44 -9.5824 2.00000
45 -9.4818 2.00000
46 -9.4760 2.00000
47 -9.4169 2.00000
48 -9.3518 2.00000
49 -9.2397 2.00000
50 -8.7468 2.00000
51 -8.7052 2.00000
52 -8.5803 2.00000
53 -8.5482 2.00000
54 -8.5283 2.00000
55 -8.4420 2.00000
56 -8.2700 2.00000
57 -8.1096 2.00000
58 -7.7110 2.00000
59 -7.6501 2.00000
60 -7.6228 2.00000
61 -7.6051 2.00000
62 -7.5188 2.00000
63 -7.4116 2.00000
64 -7.2590 2.00000
65 -7.0169 2.00000
66 -6.9473 2.00000
67 -6.8291 2.00000
68 -6.7616 2.00000
69 -6.7272 2.00000
70 -6.5640 2.00000
71 -6.5069 2.00000
72 -6.4077 2.00000
73 -6.2622 2.00000
74 -6.1646 2.00000
75 -6.1165 2.00000
76 -6.0405 2.00000
77 -6.0284 2.00000
78 -5.9930 2.00000
79 -5.9204 2.00000
80 -5.8543 2.00000
81 -5.8393 2.00000
82 -5.7022 2.00000
83 -5.6388 2.00000
84 -5.5430 2.00000
85 -5.5402 2.00000
86 -5.4600 2.00000
87 -5.4543 2.00000
88 -5.4301 2.00000
89 -5.3589 2.00000
90 -5.3073 2.00000
91 -5.2939 2.00000
92 -5.2450 2.00000
93 -5.1881 2.00000
94 -5.1321 2.00000
95 -5.1074 2.00000
96 -5.0555 2.00000
97 -5.0176 2.00000
98 -5.0098 2.00000
99 -4.9717 2.00000
100 -4.9490 2.00000
101 -4.8540 2.00000
102 -4.8022 2.00000
103 -4.7626 2.00000
104 -4.7303 2.00000
105 -4.6269 2.00000
106 -4.6025 2.00000
107 -4.5889 2.00000
108 -4.5668 2.00000
109 -4.5209 2.00000
110 -4.4676 2.00000
111 -4.4354 2.00000
112 -4.4003 2.00000
113 -4.3675 2.00000
114 -4.3116 2.00000
115 -4.2641 2.00000
116 -4.2143 2.00000
117 -4.1902 2.00000
118 -4.1374 2.00000
119 -4.1095 2.00000
120 -4.0406 2.00000
121 -4.0108 2.00000
122 -3.9834 2.00000
123 -3.9418 2.00000
124 -3.9126 2.00000
125 -3.8735 2.00000
126 -3.8253 2.00000
127 -3.7699 2.00000
128 -3.7453 2.00000
129 -3.6883 2.00000
130 -3.6045 2.00000
131 -3.4454 2.00000
132 -3.4133 2.00000
133 -3.3716 2.00000
134 -3.3668 2.00000
135 -3.3051 2.00000
136 -3.2916 2.00000
137 -3.2407 2.00000
138 -3.1705 2.00000
139 -3.1313 2.00000
140 -3.1055 2.00000
141 -3.0593 2.00000
142 -2.9922 2.00000
143 -2.9580 2.00000
144 -2.8789 2.00000
145 -2.6400 2.00000
146 -2.5457 2.00000
147 -2.4182 2.00000
148 -2.4147 2.00000
149 -2.3031 2.00000
150 -2.2893 2.00000
151 -2.2207 2.00000
152 -2.2164 2.00000
153 -2.1233 2.00000
154 -2.1138 2.00000
155 -2.0582 2.00000
156 -2.0217 2.00000
157 -1.9881 2.00000
158 -1.9495 2.00000
159 -1.8952 2.00000
160 -1.8614 2.00000
161 -1.8075 2.00000
162 -1.7326 2.00000
163 -1.6492 2.00001
164 -0.9882 1.24764
165 0.3054 -0.00000
166 0.3206 -0.00000
167 0.7604 -0.00000
168 0.7683 -0.00000
169 1.4332 -0.00000
170 1.4834 -0.00000
171 1.5414 -0.00000
172 1.5549 -0.00000
173 1.5685 -0.00000
174 1.5879 -0.00000
175 1.6981 -0.00000
176 1.7093 -0.00000
177 1.8782 -0.00000
178 1.9103 -0.00000
179 2.1194 -0.00000
180 2.1453 -0.00000
181 2.1580 -0.00000
182 2.1776 -0.00000
183 2.2763 -0.00000
184 2.2835 -0.00000
185 2.2916 -0.00000
186 2.3190 -0.00000
187 2.3407 -0.00000
188 2.3633 -0.00000
189 2.5033 -0.00000
190 2.5303 -0.00000
191 2.5531 -0.00000
192 2.5824 -0.00000
193 2.7229 -0.00000
194 2.7611 -0.00000
195 3.2223 -0.00000
196 3.2347 -0.00000
197 3.3244 -0.00000
198 3.3589 -0.00000
199 3.4024 -0.00000
200 3.4111 -0.00000
201 3.4650 -0.00000
202 3.4698 -0.00000
203 3.5481 -0.00000
204 3.5852 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6405 2.00000
2 -24.1381 2.00000
3 -24.0025 2.00000
4 -23.3043 2.00000
5 -22.9196 2.00000
6 -22.1933 2.00000
7 -21.7774 2.00000
8 -21.7690 2.00000
9 -21.6858 2.00000
10 -21.2646 2.00000
11 -21.2640 2.00000
12 -21.2625 2.00000
13 -21.2581 2.00000
14 -21.1014 2.00000
15 -21.0510 2.00000
16 -20.8030 2.00000
17 -20.7879 2.00000
18 -20.6202 2.00000
19 -20.5231 2.00000
20 -20.4798 2.00000
21 -20.3027 2.00000
22 -20.0445 2.00000
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25 -12.1612 2.00000
26 -11.5447 2.00000
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31 -10.4256 2.00000
32 -10.4038 2.00000
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35 -10.2352 2.00000
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101 -4.7851 2.00000
102 -4.7482 2.00000
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104 -4.6819 2.00000
105 -4.6414 2.00000
106 -4.6007 2.00000
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112 -4.3331 2.00000
113 -4.3072 2.00000
114 -4.2324 2.00000
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116 -4.1167 2.00000
117 -4.0790 2.00000
118 -3.9983 2.00000
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120 -3.9035 2.00000
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122 -3.7450 2.00000
123 -3.7057 2.00000
124 -3.6774 2.00000
125 -3.6198 2.00000
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127 -3.5240 2.00000
128 -3.5134 2.00000
129 -3.4987 2.00000
130 -3.4892 2.00000
131 -3.4010 2.00000
132 -3.3486 2.00000
133 -3.2865 2.00000
134 -3.2193 2.00000
135 -3.2058 2.00000
136 -3.0499 2.00000
137 -3.0205 2.00000
138 -2.9416 2.00000
139 -2.8994 2.00000
140 -2.8189 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
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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 30251.35801-36035.18640 29862.65455 62.16709 43.17229 -1.74614
Hartree 34663.81458-29661.93520 33766.66440 15.56246 59.28543 14.03635
E(xc) -1328.17031 -1329.76418 -1327.50176 0.29305 -0.20204 -0.24930
Local -69173.73608 61431.89980-67851.19987 -75.28638 -111.09948 -20.56789
n-local 888.52079 907.75059 908.28251 -1.08659 0.51432 3.96817
augment -22.24349 -20.91274 -24.06751 -0.29966 0.48199 0.87327
Kinetic 4568.37573 4544.93416 4502.64981 -2.47521 8.18442 2.81658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5241054 -18.6573241 -17.9612204 -1.1252481 0.3369342 -0.8689580
in kB -5.7315414 -14.2123509 -13.6820888 -0.8571658 0.2566620 -0.6619350
external PRESSURE = -11.2086604 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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0.402E+02 -.876E+02 0.308E+02 -.454E+02 0.886E+02 -.352E+02 0.513E+01 -.105E+01 0.439E+01 0.541E-04 -.356E-03 0.570E-04
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.800E+00 -.468E+01 0.730E-05 0.190E-03 -.934E-05
-.417E+02 0.111E+03 0.313E+02 0.470E+02 -.112E+03 -.360E+02 -.531E+01 0.874E+00 0.470E+01 0.286E-04 0.742E-04 -.281E-04
0.403E+02 -.863E+02 -.277E+02 -.454E+02 0.874E+02 0.320E+02 0.500E+01 -.111E+01 -.431E+01 -.839E-04 -.353E-03 0.714E-04
0.854E+01 -.972E+02 0.165E+02 -.833E+01 0.101E+03 -.224E+02 -.127E+00 -.392E+01 0.582E+01 -.228E-03 -.516E-03 0.151E-03
-.417E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.894E+00 -.470E+01 -.443E-05 0.775E-04 0.405E-05
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.920E+00 0.463E+01 0.976E-05 0.186E-03 0.902E-05
-.209E+02 -.128E+03 0.275E+02 0.251E+02 0.134E+03 -.280E+02 -.426E+01 -.650E+01 0.605E+00 -.893E-04 -.523E-03 -.616E-04
0.390E+02 -.849E+02 0.296E+02 -.442E+02 0.859E+02 -.339E+02 0.527E+01 -.103E+01 0.428E+01 0.735E-04 -.371E-03 0.630E-04
-.415E+02 0.111E+03 -.311E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.867E+00 -.468E+01 0.156E-04 0.183E-03 -.319E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 0.104E-04 0.742E-04 -.189E-04
0.323E+02 -.863E+02 -.307E+02 -.371E+02 0.873E+02 0.350E+02 0.483E+01 -.104E+01 -.430E+01 -.354E-04 -.354E-03 0.553E-04
-.416E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.868E+00 -.470E+01 0.160E-04 0.724E-04 0.199E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.871E+00 0.466E+01 0.715E-05 0.186E-03 0.561E-05
0.632E+01 -.490E+02 -.289E+01 -.658E+01 0.407E+02 0.258E+01 0.211E+00 0.760E+01 0.225E+00 -.397E-04 0.634E-03 0.420E-04
0.293E+02 -.595E+03 -.609E+02 -.350E+02 0.609E+03 0.610E+02 0.574E+01 -.141E+02 -.366E-01 -.509E-04 -.417E-03 -.287E-03
-.209E+03 -.823E+03 -.472E+02 0.253E+03 0.838E+03 0.377E+02 -.442E+02 -.151E+02 0.950E+01 0.274E-02 -.144E-02 0.903E-03
0.126E+03 -.868E+03 0.335E+03 -.144E+03 0.886E+03 -.372E+03 0.178E+02 -.185E+02 0.368E+02 -.111E-02 -.166E-02 -.187E-02
0.381E+02 -.803E+03 -.319E+03 -.473E+02 0.816E+03 0.363E+03 0.924E+01 -.131E+02 -.443E+02 0.758E-03 -.191E-02 0.275E-02
0.190E+03 -.750E+03 -.296E+02 -.212E+03 0.760E+03 0.360E+02 0.219E+02 -.989E+01 -.636E+01 -.302E-02 -.253E-02 -.999E-03
0.956E+01 -.816E+03 -.217E+02 -.853E+01 0.865E+03 0.230E+02 -.103E+01 -.483E+02 -.121E+01 -.965E-04 0.275E-02 0.187E-03
-.239E+03 -.701E+03 0.231E+03 0.272E+03 0.704E+03 -.246E+03 -.330E+02 -.353E+01 0.155E+02 0.135E-02 -.321E-02 -.347E-02
-----------------------------------------------------------------------------------------------
-.745E+02 0.726E+02 0.349E+02 -.227E-12 0.000E+00 -.853E-13 0.745E+02 -.726E+02 -.348E+02 0.551E-03 -.340E-01 -.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51131 7.79708 0.67884 0.000696 0.014927 0.005731
6.51522 9.75575 4.81716 -0.003887 0.016475 -0.000359
0.76341 7.79011 2.08888 0.002749 0.011349 0.000480
0.76672 9.71456 3.44793 -0.010793 -0.000234 0.010331
6.60078 13.73825 4.76155 -0.020435 -0.028488 -0.011457
0.80154 13.62451 3.30321 0.064054 0.018412 0.005188
6.50935 11.62074 0.71285 -0.011118 0.006679 0.002427
6.48224 5.82273 4.79351 -0.002218 -0.007420 -0.006681
0.76681 11.61782 2.09348 -0.003681 -0.029023 -0.043313
0.73317 5.80328 3.39951 0.001507 0.000144 0.005595
2.70997 16.69516 5.60193 -0.084716 0.044339 0.178615
6.51435 7.80368 6.12511 0.001082 0.002005 0.005551
6.51428 9.73601 10.17008 0.003937 0.010483 -0.012566
0.76705 7.84035 7.52662 -0.002086 -0.007043 -0.010944
0.77268 9.83405 8.80349 -0.002925 -0.005021 0.004853
6.52816 13.61891 10.30904 0.021322 0.025900 -0.013807
0.79157 13.76385 8.89658 0.023061 0.223578 -0.071031
6.52272 11.75860 6.07789 0.005796 -0.006784 -0.009529
6.48328 5.80541 10.21528 0.001150 -0.003356 -0.003617
0.77724 11.82750 7.48544 -0.010305 -0.020195 -0.004804
0.73800 5.83619 8.83152 -0.000287 0.004786 -0.000670
2.67815 7.79721 0.67935 0.005078 -0.001324 0.009354
2.68208 9.76469 4.81730 0.007415 -0.034711 -0.051306
4.59432 7.80122 2.08791 0.002183 0.012378 -0.000827
4.59912 9.72459 3.45196 0.019268 0.014109 -0.009271
2.71277 13.70776 4.71220 0.003383 0.056635 0.076655
4.67130 13.70473 3.36134 -0.050350 0.060105 0.009414
2.70645 11.61717 0.74101 0.021291 -0.015548 0.022941
2.64825 5.82143 4.79173 0.000253 -0.006906 -0.011931
4.62249 11.66203 2.14142 0.002549 0.007276 0.004400
4.56557 5.81386 3.40164 0.002920 0.004652 -0.000278
2.67591 7.80753 6.11631 -0.000183 -0.033062 0.025793
2.68654 9.74120 10.18218 0.006532 0.000203 -0.013940
4.59189 7.81818 7.51617 0.006989 0.010667 -0.001591
4.59686 9.79724 8.80288 0.012448 0.001410 0.002514
2.70937 13.59946 10.33451 -0.005993 0.016525 0.014174
4.60055 13.71641 8.87834 -0.016206 0.090443 -0.025495
2.69220 11.76069 6.07425 0.008250 0.011505 0.013855
2.65319 5.80523 10.21709 0.003784 -0.010937 -0.005334
4.60413 11.78023 7.48919 0.019634 -0.008643 -0.007895
4.56715 5.82363 8.82794 0.000338 0.000130 0.003224
4.49933 16.79313 8.08802 -0.047882 0.025147 -0.067218
2.60390 14.99380 5.69201 0.019743 -0.081114 -0.153935
0.86456 14.93224 2.25730 -0.000403 -0.004458 0.019701
2.56635 4.51623 5.85727 -0.003170 0.008407 0.003283
0.64847 4.49322 2.34006 0.001368 0.003057 0.004497
2.78956 14.92256 0.51030 0.004323 0.000314 -0.002528
0.84870 15.31185 8.44462 -0.030667 -0.254649 0.162923
2.56613 4.50077 0.44533 -0.001801 -0.002218 -0.001155
0.65108 4.55578 7.73708 -0.000399 0.005637 0.003993
6.70963 14.95815 5.84162 0.046658 0.083937 0.010293
4.73096 14.97316 2.26965 0.002895 -0.028260 0.023654
6.39612 4.51899 5.86068 0.001227 -0.000256 -0.002735
4.48297 4.50615 2.33903 0.000724 -0.000001 0.005957
6.59909 14.94391 0.48444 0.010442 0.001412 -0.021795
4.53908 15.12665 8.07167 0.025195 -0.015003 0.030359
6.39776 4.50048 0.44318 0.000863 0.000382 -0.005453
4.48202 4.53615 7.74185 -0.000203 0.002322 0.004111
0.09321 15.04860 1.61522 -0.011743 0.012855 -0.022682
7.15578 4.43810 6.51354 0.002457 -0.003500 0.002039
1.40705 4.40271 1.68860 0.003418 0.000276 -0.000084
2.01934 15.04942 1.15686 -0.021165 0.001898 0.008743
0.87090 15.84375 7.59460 0.089605 0.056724 -0.144921
7.15655 4.40701 1.09405 0.002497 -0.001467 0.001420
1.41392 4.45737 7.09006 0.004662 0.004046 -0.001943
7.26365 15.77155 5.73480 -0.047435 -0.069470 0.048147
3.94294 15.08621 1.64800 0.015434 -0.003126 -0.014343
3.32592 4.42628 6.50837 0.004168 0.007249 0.002164
5.24164 4.41520 1.68752 0.001041 -0.002856 -0.000172
5.83704 15.06360 1.14712 -0.000839 -0.007214 0.012762
3.32477 4.41091 1.09688 0.003948 -0.001884 0.002388
5.24295 4.44491 7.09143 0.004606 -0.000583 0.000871
3.32702 19.10281 7.11207 -0.051545 -0.621327 -0.080529
3.37408 17.44697 7.01308 0.057879 -0.076478 0.076484
5.99633 17.25904 7.78063 -0.099780 0.005827 0.036913
2.04014 17.31665 4.26558 -0.066437 0.030198 0.042387
4.19750 17.18755 9.61175 -0.001655 0.002708 -0.122631
1.07651 16.73907 6.33478 0.007252 -0.033783 0.029040
3.34988 20.06176 7.14044 0.009074 0.760004 0.067406
4.23916 16.71480 4.89064 0.043163 -0.251171 -0.041859
-----------------------------------------------------------------------------------
total drift: 0.029795 -0.013945 0.058709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9844244587 eV
energy without entropy= -445.9050839210 energy(sigma->0) = -445.95797761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.705 0.920 0.174 1.799
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.940 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.891 0.456 1.943
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 0.917 0.059 1.700
16 0.718 0.903 0.153 1.775
17 0.708 0.904 0.183 1.795
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 1.692
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.725 0.924 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.707 0.923 0.182 1.811
27 0.714 0.903 0.151 1.769
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.719 0.906 0.154 1.779
37 0.707 0.903 0.175 1.785
38 0.727 0.921 0.056 1.704
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 0.946 0.476 2.050
43 1.244 2.950 0.006 4.200
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.952 0.008 4.201
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 4.195
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 0.142
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 0.140 0.006 0.000 0.146
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 0.137 0.008 0.001 0.145
74 1.009 2.071 0.006 3.087
75 1.475 3.747 0.006 5.227
76 1.473 3.751 0.005 5.230
77 1.474 3.748 0.006 5.227
78 1.471 3.739 0.003 5.214
79 1.471 3.752 0.007 5.230
80 1.475 3.732 0.004 5.212
--------------------------------------------------
tot 61.81 110.32 5.03 177.16
total amount of memory used by VASP MPI-rank0 810204. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9189. 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): 785.137
User time (sec): 783.313
System time (sec): 1.824
Elapsed time (sec): 785.175
Maximum memory used (kb): 1576672.
Average memory used (kb): N/A
Minor page faults: 186669
Major page faults: 0
Voluntary context switches: 8159