iterations/neb0_image02_iter37_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 16:31:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.657 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.67 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.658 0.742- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.361 0.593 0.519- 11 1.63 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.747- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.025 0.622 0.737- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.520- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.640- 74 1.04
74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68
75 0.804 0.674 0.722- 42 1.61
76 0.377 0.680 0.391- 11 1.59
77 0.560 0.681 0.877- 42 1.60
78 0.132 0.670 0.545- 11 1.62
79 0.435 0.792 0.659- 80 1.65
80 0.571 0.780 0.544- 79 1.65
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)
0.848134070 0.306897690 0.063226740
0.848420950 0.385103380 0.444709730
0.098006900 0.306846800 0.193001030
0.098242470 0.383056500 0.317904300
0.854597190 0.540995510 0.435531850
0.103660530 0.537379100 0.308424420
0.849302940 0.458318900 0.065028360
0.844600860 0.229087750 0.442039520
0.099474630 0.458331460 0.192993240
0.094537730 0.228388570 0.314139820
0.337651950 0.656950790 0.524723720
0.848381720 0.307511070 0.564445310
0.849134210 0.383353390 0.939018240
0.098370630 0.307791190 0.693477640
0.099266520 0.385850190 0.812255740
0.849316790 0.537152630 0.948540210
0.099248130 0.541023600 0.823299420
0.849984330 0.463999380 0.562604690
0.844662360 0.228325640 0.942664720
0.098849850 0.464751330 0.693202970
0.094687910 0.229140450 0.814993290
0.348006930 0.306877810 0.063265550
0.348643780 0.384981480 0.444387490
0.598068720 0.306843960 0.192856930
0.598812470 0.382985160 0.317794830
0.355096100 0.539242900 0.433032310
0.605516930 0.537732140 0.308278060
0.349788800 0.458162140 0.065986070
0.344657470 0.228937930 0.441944860
0.600163970 0.458479650 0.193533840
0.594638090 0.228418700 0.314029210
0.348233740 0.307363820 0.564381930
0.349022630 0.383402740 0.939407270
0.598296220 0.307679820 0.693331320
0.599007910 0.385621910 0.812352920
0.347763960 0.536665220 0.950263490
0.596728170 0.539139130 0.824408480
0.349270300 0.463704420 0.563310230
0.344595300 0.228301230 0.942760260
0.599821010 0.464061580 0.692456720
0.594610880 0.229087090 0.815013630
0.601708650 0.658315710 0.742332600
0.360710700 0.593153720 0.519110960
0.111572830 0.589632470 0.212286430
0.333721380 0.177714860 0.541358070
0.083484580 0.176715510 0.215995030
0.361822580 0.588681560 0.046330570
0.120908680 0.597921540 0.746990100
0.333553110 0.176698790 0.041078060
0.083741010 0.178218940 0.714752250
0.847852580 0.595042880 0.521747670
0.613880110 0.589406860 0.210894640
0.833610320 0.177936690 0.541625900
0.583699450 0.176731940 0.215918070
0.861906380 0.589366290 0.044473720
0.592918310 0.594153640 0.742751240
0.833727470 0.176748960 0.041047840
0.583627620 0.178131920 0.714877580
0.011862430 0.593213630 0.151879690
0.932887820 0.174670730 0.601789360
0.182496780 0.173255070 0.155848590
0.261893560 0.593315640 0.105994510
0.024554600 0.622305650 0.736784040
0.932643730 0.173340010 0.101314640
0.183109970 0.174813770 0.654720270
0.942315780 0.621078400 0.520157730
0.512925650 0.593303290 0.151534300
0.432893090 0.174431250 0.601578360
0.682642150 0.173291290 0.155699240
0.762122610 0.593556960 0.104829030
0.432549310 0.173264740 0.101255600
0.682977100 0.174802390 0.654793310
0.455901780 0.723778350 0.639849980
0.461732700 0.682948000 0.637221800
0.803745460 0.673739400 0.721585620
0.376628610 0.679938800 0.390515870
0.559861880 0.680975170 0.876661150
0.132031260 0.669523170 0.544699270
0.435147080 0.792309860 0.658566200
0.571397480 0.780062320 0.544381710
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)
0.84813407 0.30689769 0.06322674
0.84842095 0.38510338 0.44470973
0.09800690 0.30684680 0.19300103
0.09824247 0.38305650 0.31790430
0.85459719 0.54099551 0.43553185
0.10366053 0.53737910 0.30842442
0.84930294 0.45831890 0.06502836
0.84460086 0.22908775 0.44203952
0.09947463 0.45833146 0.19299324
0.09453773 0.22838857 0.31413982
0.33765195 0.65695079 0.52472372
0.84838172 0.30751107 0.56444531
0.84913421 0.38335339 0.93901824
0.09837063 0.30779119 0.69347764
0.09926652 0.38585019 0.81225574
0.84931679 0.53715263 0.94854021
0.09924813 0.54102360 0.82329942
0.84998433 0.46399938 0.56260469
0.84466236 0.22832564 0.94266472
0.09884985 0.46475133 0.69320297
0.09468791 0.22914045 0.81499329
0.34800693 0.30687781 0.06326555
0.34864378 0.38498148 0.44438749
0.59806872 0.30684396 0.19285693
0.59881247 0.38298516 0.31779483
0.35509610 0.53924290 0.43303231
0.60551693 0.53773214 0.30827806
0.34978880 0.45816214 0.06598607
0.34465747 0.22893793 0.44194486
0.60016397 0.45847965 0.19353384
0.59463809 0.22841870 0.31402921
0.34823374 0.30736382 0.56438193
0.34902263 0.38340274 0.93940727
0.59829622 0.30767982 0.69333132
0.59900791 0.38562191 0.81235292
0.34776396 0.53666522 0.95026349
0.59672817 0.53913913 0.82440848
0.34927030 0.46370442 0.56331023
0.34459530 0.22830123 0.94276026
0.59982101 0.46406158 0.69245672
0.59461088 0.22908709 0.81501363
0.60170865 0.65831571 0.74233260
0.36071070 0.59315372 0.51911096
0.11157283 0.58963247 0.21228643
0.33372138 0.17771486 0.54135807
0.08348458 0.17671551 0.21599503
0.36182258 0.58868156 0.04633057
0.12090868 0.59792154 0.74699010
0.33355311 0.17669879 0.04107806
0.08374101 0.17821894 0.71475225
0.84785258 0.59504288 0.52174767
0.61388011 0.58940686 0.21089464
0.83361032 0.17793669 0.54162590
0.58369945 0.17673194 0.21591807
0.86190638 0.58936629 0.04447372
0.59291831 0.59415364 0.74275124
0.83372747 0.17674896 0.04104784
0.58362762 0.17813192 0.71487758
0.01186243 0.59321363 0.15187969
0.93288782 0.17467073 0.60178936
0.18249678 0.17325507 0.15584859
0.26189356 0.59331564 0.10599451
0.02455460 0.62230565 0.73678404
0.93264373 0.17334001 0.10131464
0.18310997 0.17481377 0.65472027
0.94231578 0.62107840 0.52015773
0.51292565 0.59330329 0.15153430
0.43289309 0.17443125 0.60157836
0.68264215 0.17329129 0.15569924
0.76212261 0.59355696 0.10482903
0.43254931 0.17326474 0.10125560
0.68297710 0.17480239 0.65479331
0.45590178 0.72377835 0.63984998
0.46173270 0.68294800 0.63722180
0.80374546 0.67373940 0.72158562
0.37662861 0.67993880 0.39051587
0.55986188 0.68097517 0.87666115
0.13203126 0.66952317 0.54469927
0.43514708 0.79230986 0.65856620
0.57139748 0.78006232 0.54438171
position of ions in cartesian coordinates (Angst):
6.49933619 7.77255228 0.68520462
6.50153458 9.75320522 4.81943497
0.75103668 7.77126343 2.09160234
0.75284187 9.70136553 3.44521155
6.54886373 13.70136049 4.71997190
0.79436101 13.60977056 3.34247563
6.50829336 11.60747613 0.70472924
6.47226085 5.80192217 4.79049721
0.76228404 11.60779422 2.09151792
0.72445208 5.78421460 3.40441491
2.58746066 16.63806710 5.68656738
6.50123396 7.78808686 6.11704058
6.50700036 9.70888463 10.17638481
0.75382397 7.79518124 7.51539749
0.76068927 9.77211908 8.80262664
6.50839949 13.60403494 10.27957688
0.76054835 13.70207190 8.92230987
6.51351492 11.75134110 6.09709330
6.47273213 5.78262082 10.21590266
0.75749629 11.77038513 7.51242082
0.72560292 5.80325686 8.83229418
2.66681191 7.77204879 0.68562521
2.67169215 9.75011796 4.81594277
4.58306041 7.77119150 2.09004069
4.58875984 9.69955876 3.44402520
2.72113692 13.65697353 4.69288373
4.64013679 13.61871172 3.34088949
2.68046655 11.60350599 0.71510820
2.64114466 5.79812780 4.78947135
4.59911652 11.61154731 2.09737654
4.55677115 5.78497768 3.40321620
2.66854997 7.78435758 6.11635371
2.67459532 9.71013447 10.18060083
4.58480376 7.79236066 7.51381178
4.59025752 9.76633762 8.80367981
2.66495000 13.59169069 10.29825251
4.57278764 13.65434543 8.93432904
2.67649324 11.74387088 6.10473942
2.64066824 5.78200261 10.21693806
4.59648838 11.75291639 7.50433351
4.55656263 5.80190546 8.83251461
4.61095356 16.67263533 8.04485139
2.76416217 15.02232974 5.62574044
0.85499375 14.93314986 2.30060324
2.55734031 4.50084209 5.86683816
0.63975068 4.47553235 2.34079430
2.77268261 14.90906692 0.50209643
0.92653531 15.14308051 8.09532593
2.55605084 4.47510890 0.44517362
0.64171573 4.51360852 7.74595597
6.49717911 15.07017499 5.65431515
4.70422467 14.92743602 2.28552005
6.38803924 4.50646020 5.86974070
4.47294726 4.47594846 2.33996026
6.60487478 14.92640853 0.48197327
4.54359230 15.04765392 8.04938830
6.38893698 4.47637951 0.44484611
4.47239681 4.51140463 7.74731420
0.09090299 15.02384704 1.64595969
7.14881265 4.42374584 6.52174776
1.39849107 4.38789255 1.68897169
2.00691654 15.02643056 1.14869006
0.18816436 15.76063735 7.98472021
7.14694217 4.39004376 1.09797310
1.40319001 4.42736850 7.09537379
7.22106005 15.72955577 5.63708456
3.93060055 15.02611778 1.64221661
3.31730304 4.41768072 6.51946110
5.23115506 4.38880987 1.68735315
5.84022177 15.03254228 1.13605945
3.31466862 4.38813746 1.09733326
5.23372182 4.42708029 7.09616535
3.49362093 18.33055525 6.93422059
3.53830385 17.29647764 6.90573832
6.15918183 17.06325879 7.82001098
2.88614270 17.22026604 4.23212202
4.29027757 17.24651335 9.50060481
1.01176875 16.95647771 5.90304761
3.33457559 20.06619798 7.13705314
4.37867603 19.75601433 5.89960613
--------------------------------------------------------------------------------------------------------
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 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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 2340
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 : 1696
total energy-change (2. order) : 0.2097216E+04 (-0.1159955E+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 = 22057.71261269
-Hartree energ DENC = -36240.45224663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78491813
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02676947
eigenvalues EBANDS = -529.94343979
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.21596676 eV
energy without entropy = 2097.18919729 energy(sigma->0) = 2097.20704360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236972E+04 (-0.2149614E+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 = 22057.71261269
-Hartree energ DENC = -36240.45224663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78491813
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00523896
eigenvalues EBANDS = -2766.89371708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.75584104 eV
energy without entropy = -139.76108000 energy(sigma->0) = -139.75758736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3223048E+03 (-0.3184927E+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 = 22057.71261269
-Hartree energ DENC = -36240.45224663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78491813
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00398453
eigenvalues EBANDS = -3089.19723562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.06061401 eV
energy without entropy = -462.06459854 energy(sigma->0) = -462.06194219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1365821E+02 (-0.1347457E+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 = 22057.71261269
-Hartree energ DENC = -36240.45224663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78491813
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02951769
eigenvalues EBANDS = -3102.82194185
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.71882246 eV
energy without entropy = -475.68930477 energy(sigma->0) = -475.70898323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4892237E+00 (-0.4888646E+00)
number of electron 325.9999749 magnetization
augmentation part 12.3543819 magnetization
Broyden mixing:
rms(total) = 0.43404E+01 rms(broyden)= 0.43373E+01
rms(prec ) = 0.45460E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36240.45224663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78491813
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02980416
eigenvalues EBANDS = -3103.31087909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.20804617 eV
energy without entropy = -476.17824201 energy(sigma->0) = -476.19811145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1963999E+02 (-0.1944330E+02)
number of electron 325.9999796 magnetization
augmentation part 7.8863250 magnetization
Broyden mixing:
rms(total) = 0.40906E+01 rms(broyden)= 0.40888E+01
rms(prec ) = 0.44891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5428
0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36627.86404434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.09854791
PAW double counting = 19957.69334446 -19289.30806361
entropy T*S EENTRO = 0.01935054
eigenvalues EBANDS = -2716.80167992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.56805806 eV
energy without entropy = -456.58740859 energy(sigma->0) = -456.57450823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4272814E+01 (-0.4272071E+01)
number of electron 325.9999778 magnetization
augmentation part 9.6055004 magnetization
Broyden mixing:
rms(total) = 0.21897E+01 rms(broyden)= 0.21873E+01
rms(prec ) = 0.23316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
1.1618 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36666.46012525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51790080
PAW double counting = 23600.99471723 -22930.56400358
entropy T*S EENTRO = -0.02188582
eigenvalues EBANDS = -2674.35633457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.29524428 eV
energy without entropy = -452.27335846 energy(sigma->0) = -452.28794901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6952047E+01 (-0.9772015E+00)
number of electron 325.9999768 magnetization
augmentation part 9.4957259 magnetization
Broyden mixing:
rms(total) = 0.11241E+01 rms(broyden)= 0.11233E+01
rms(prec ) = 0.12177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0704
0.3921 0.9574 1.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36711.74695758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36411890
PAW double counting = 29096.98541572 -28427.48145081
entropy T*S EENTRO = -0.06321623
eigenvalues EBANDS = -2625.99559404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34319713 eV
energy without entropy = -445.27998090 energy(sigma->0) = -445.32212505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9279824E+00 (-0.3555994E+01)
number of electron 325.9999746 magnetization
augmentation part 8.9026519 magnetization
Broyden mixing:
rms(total) = 0.99272E+00 rms(broyden)= 0.98442E+00
rms(prec ) = 0.10304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8905
1.8274 0.9715 0.3815 0.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36740.02446880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.97347544
PAW double counting = 34339.13828587 -33670.52423486
entropy T*S EENTRO = 0.02851429
eigenvalues EBANDS = -2603.45723834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27117950 eV
energy without entropy = -446.29969380 energy(sigma->0) = -446.28068427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6770559E+00 (-0.1434243E+00)
number of electron 325.9999750 magnetization
augmentation part 8.8927350 magnetization
Broyden mixing:
rms(total) = 0.85160E+00 rms(broyden)= 0.85126E+00
rms(prec ) = 0.89533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
1.3043 1.3043 0.4010 1.1799 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36741.82682811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08316863
PAW double counting = 34452.32220835 -33783.44894967
entropy T*S EENTRO = 0.00435069
eigenvalues EBANDS = -2601.32256042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59412364 eV
energy without entropy = -445.59847433 energy(sigma->0) = -445.59557387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1321900E+01 (-0.2300101E+00)
number of electron 325.9999754 magnetization
augmentation part 9.1416650 magnetization
Broyden mixing:
rms(total) = 0.22711E+00 rms(broyden)= 0.22569E+00
rms(prec ) = 0.23716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
2.3978 1.5898 1.1231 0.4009 0.7580 0.7580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36744.64422863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.56746797
PAW double counting = 33808.77509292 -33139.12588148
entropy T*S EENTRO = -0.02254295
eigenvalues EBANDS = -2597.41661801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27222327 eV
energy without entropy = -444.24968032 energy(sigma->0) = -444.26470895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1210171E+01 (-0.6907956E+00)
number of electron 325.9999779 magnetization
augmentation part 9.7252515 magnetization
Broyden mixing:
rms(total) = 0.13584E+01 rms(broyden)= 0.13509E+01
rms(prec ) = 0.14819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9819
2.3402 1.1509 1.1509 0.7846 0.7846 0.3970 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36761.79934544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70383277
PAW double counting = 34623.89697783 -33954.14618201
entropy T*S EENTRO = -0.00656071
eigenvalues EBANDS = -2582.72560367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.48239434 eV
energy without entropy = -445.47583362 energy(sigma->0) = -445.48020743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1327483E+01 (-0.3625373E-01)
number of electron 325.9999753 magnetization
augmentation part 9.1358458 magnetization
Broyden mixing:
rms(total) = 0.15159E+00 rms(broyden)= 0.10426E+00
rms(prec ) = 0.11070E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
2.3145 1.1393 1.1393 0.8675 0.7413 0.7413 0.4004 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36757.92614017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11737045
PAW double counting = 34887.25207020 -34217.69364406
entropy T*S EENTRO = -0.02545497
eigenvalues EBANDS = -2585.47360004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15491170 eV
energy without entropy = -444.12945672 energy(sigma->0) = -444.14642671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1847149E+00 (-0.1841723E-01)
number of electron 325.9999752 magnetization
augmentation part 9.0916088 magnetization
Broyden mixing:
rms(total) = 0.13121E+00 rms(broyden)= 0.12832E+00
rms(prec ) = 0.14293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
2.2891 1.4165 1.0994 0.9049 0.9049 0.7814 0.7814 0.3989 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36760.09304349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10243250
PAW double counting = 34925.20145081 -34255.67422133
entropy T*S EENTRO = -0.02854465
eigenvalues EBANDS = -2583.44218735
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33962661 eV
energy without entropy = -444.31108196 energy(sigma->0) = -444.33011172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3547244E-02 (-0.9453501E-03)
number of electron 325.9999753 magnetization
augmentation part 9.1112888 magnetization
Broyden mixing:
rms(total) = 0.90653E-01 rms(broyden)= 0.90615E-01
rms(prec ) = 0.10114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
2.3588 1.4007 1.4007 1.0612 1.0612 0.8052 0.8052 0.3992 0.6696 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36762.41625468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17725938
PAW double counting = 34910.51573083 -34240.96559178
entropy T*S EENTRO = -0.02796567
eigenvalues EBANDS = -2581.21374434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33607936 eV
energy without entropy = -444.30811369 energy(sigma->0) = -444.32675747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.3389343E-02 (-0.3947921E-02)
number of electron 325.9999755 magnetization
augmentation part 9.1475925 magnetization
Broyden mixing:
rms(total) = 0.22703E-01 rms(broyden)= 0.21233E-01
rms(prec ) = 0.24213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
2.2811 2.2811 0.8800 0.8800 1.3475 1.0439 1.0439 0.7156 0.7156 0.3991
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36765.62847343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25646424
PAW double counting = 34896.49510866 -34226.92129636
entropy T*S EENTRO = -0.01902452
eigenvalues EBANDS = -2578.10995551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33269002 eV
energy without entropy = -444.31366550 energy(sigma->0) = -444.32634852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6300432E-02 (-0.5062116E-03)
number of electron 325.9999755 magnetization
augmentation part 9.1415096 magnetization
Broyden mixing:
rms(total) = 0.25316E-01 rms(broyden)= 0.25315E-01
rms(prec ) = 0.28190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0869
2.7443 2.3320 1.2017 1.2017 0.9160 0.9160 0.3992 0.7457 0.7457 0.7997
0.7997 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36767.84741140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32524777
PAW double counting = 34894.00883731 -34224.43418841
entropy T*S EENTRO = -0.01978016
eigenvalues EBANDS = -2575.96618246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33899045 eV
energy without entropy = -444.31921030 energy(sigma->0) = -444.33239707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1706328E-02 (-0.2016304E-03)
number of electron 325.9999755 magnetization
augmentation part 9.1447233 magnetization
Broyden mixing:
rms(total) = 0.10587E-01 rms(broyden)= 0.10463E-01
rms(prec ) = 0.12006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
2.6175 2.3699 0.9926 0.9926 1.1818 1.1818 0.9391 0.9391 0.3991 0.7036
0.7036 0.6662 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36769.52890694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36706696
PAW double counting = 34893.85855476 -34224.28407351
entropy T*S EENTRO = -0.01889302
eigenvalues EBANDS = -2574.32893194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34069678 eV
energy without entropy = -444.32180376 energy(sigma->0) = -444.33439911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1530405E-02 (-0.1166139E-03)
number of electron 325.9999755 magnetization
augmentation part 9.1436148 magnetization
Broyden mixing:
rms(total) = 0.16171E-01 rms(broyden)= 0.16166E-01
rms(prec ) = 0.17930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.6581 2.1217 2.1217 1.0496 1.0496 0.9045 0.9045 0.9597 0.9597 0.7172
0.7172 0.3992 0.6321 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36770.12596034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37352327
PAW double counting = 34896.05601809 -34226.48368867
entropy T*S EENTRO = -0.01932339
eigenvalues EBANDS = -2573.73728305
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34222719 eV
energy without entropy = -444.32290380 energy(sigma->0) = -444.33578606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1071521E-02 (-0.1882618E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1416501 magnetization
Broyden mixing:
rms(total) = 0.18247E-01 rms(broyden)= 0.18245E-01
rms(prec ) = 0.20108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
2.9203 2.3957 2.1127 1.4547 1.0919 1.0919 0.9474 0.9474 0.8938 0.8938
0.7235 0.7235 0.3992 0.6487 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36771.04372103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39408618
PAW double counting = 34903.96362230 -34234.39693115
entropy T*S EENTRO = -0.01939033
eigenvalues EBANDS = -2572.83545158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34329871 eV
energy without entropy = -444.32390838 energy(sigma->0) = -444.33683527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1755415E-02 (-0.6587419E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1515141 magnetization
Broyden mixing:
rms(total) = 0.77094E-02 rms(broyden)= 0.73673E-02
rms(prec ) = 0.82632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
2.9728 2.9728 1.9860 1.3904 0.9606 0.9606 1.0193 1.0193 1.0752 0.9232
0.9232 0.3992 0.7014 0.7014 0.6431 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36772.36437401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39844711
PAW double counting = 34893.60315558 -34224.03017821
entropy T*S EENTRO = -0.01855681
eigenvalues EBANDS = -2571.52803469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34505412 eV
energy without entropy = -444.32649731 energy(sigma->0) = -444.33886852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.7368621E-03 (-0.1876162E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1505517 magnetization
Broyden mixing:
rms(total) = 0.33096E-02 rms(broyden)= 0.33088E-02
rms(prec ) = 0.38124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
3.7009 2.5512 2.1630 1.3138 1.3138 1.0151 1.0151 1.0046 1.0046 0.9970
0.9970 0.3992 0.2416 0.7116 0.7116 0.7143 0.6945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36772.72093960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39586557
PAW double counting = 34891.69272642 -34222.12006067
entropy T*S EENTRO = -0.01853251
eigenvalues EBANDS = -2571.16933710
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34579099 eV
energy without entropy = -444.32725848 energy(sigma->0) = -444.33961348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5054278E-03 (-0.1288587E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1514787 magnetization
Broyden mixing:
rms(total) = 0.49388E-02 rms(broyden)= 0.49359E-02
rms(prec ) = 0.54665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
3.8345 2.6045 1.9764 1.3901 1.3901 0.9670 0.9670 1.0519 1.0519 0.2416
0.3992 0.8966 0.8966 0.7089 0.7089 0.8085 0.8085 0.6697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36773.17222265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39914012
PAW double counting = 34892.77793283 -34223.20548710
entropy T*S EENTRO = -0.01853694
eigenvalues EBANDS = -2570.72160957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34629641 eV
energy without entropy = -444.32775947 energy(sigma->0) = -444.34011743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1344171E-03 (-0.8825283E-06)
number of electron 325.9999755 magnetization
augmentation part 9.1510923 magnetization
Broyden mixing:
rms(total) = 0.38751E-02 rms(broyden)= 0.38745E-02
rms(prec ) = 0.43130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
4.9268 2.4905 2.3162 1.7314 1.7314 1.0240 1.0240 1.0905 1.0905 0.9628
0.9628 0.2416 0.3992 0.9206 0.9206 0.7131 0.7131 0.7807 0.6694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36773.30305926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39922892
PAW double counting = 34893.54720575 -34223.97429126
entropy T*S EENTRO = -0.01854434
eigenvalues EBANDS = -2570.59145755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34643083 eV
energy without entropy = -444.32788649 energy(sigma->0) = -444.34024939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2765285E-03 (-0.7367652E-05)
number of electron 325.9999755 magnetization
augmentation part 9.1497751 magnetization
Broyden mixing:
rms(total) = 0.15921E-02 rms(broyden)= 0.15738E-02
rms(prec ) = 0.17813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
5.0936 2.5790 2.2110 2.2110 1.5056 1.0115 1.0115 1.0793 1.0793 0.9660
0.9660 0.2416 0.3992 0.9387 0.8596 0.8596 0.7068 0.7068 0.6688 0.6688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36773.63393173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40239540
PAW double counting = 34896.66679641 -34227.09370413
entropy T*S EENTRO = -0.01857187
eigenvalues EBANDS = -2570.26417834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34670736 eV
energy without entropy = -444.32813549 energy(sigma->0) = -444.34051674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4631573E-04 (-0.7201425E-06)
number of electron 325.9999755 magnetization
augmentation part 9.1500574 magnetization
Broyden mixing:
rms(total) = 0.20012E-02 rms(broyden)= 0.20011E-02
rms(prec ) = 0.22333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
5.6256 2.9612 2.5603 1.8613 1.8613 1.0336 1.0336 1.1465 1.1465 0.9711
0.9711 0.2416 0.3992 0.9921 0.9921 0.7105 0.7105 0.8916 0.8916 0.6746
0.7210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36773.65959407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40122155
PAW double counting = 34895.80284795 -34226.22970009
entropy T*S EENTRO = -0.01856175
eigenvalues EBANDS = -2570.23745416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34675367 eV
energy without entropy = -444.32819192 energy(sigma->0) = -444.34056642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.4787726E-04 (-0.1262777E-05)
number of electron 325.9999755 magnetization
augmentation part 9.1496978 magnetization
Broyden mixing:
rms(total) = 0.92837E-03 rms(broyden)= 0.92200E-03
rms(prec ) = 0.10317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
5.9085 3.1156 2.5457 2.0694 1.5190 1.5190 1.1662 1.1662 1.0451 1.0451
0.9725 0.9725 0.2416 0.3992 0.9444 0.9444 0.7100 0.7100 0.7961 0.7961
0.7640 0.6690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36773.73034496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40153630
PAW double counting = 34896.42005427 -34226.84740992
entropy T*S EENTRO = -0.01857321
eigenvalues EBANDS = -2570.16655094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34680155 eV
energy without entropy = -444.32822834 energy(sigma->0) = -444.34061048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2402335E-04 (-0.4710341E-06)
number of electron 325.9999755 magnetization
augmentation part 9.1492352 magnetization
Broyden mixing:
rms(total) = 0.36104E-03 rms(broyden)= 0.34161E-03
rms(prec ) = 0.36693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
6.3670 3.3877 2.6628 2.2993 1.6149 1.6149 1.0359 1.0359 1.1355 1.1355
0.9706 0.9706 0.2416 0.3992 0.9498 0.9498 0.9514 0.9514 0.7105 0.7105
0.6708 0.7662 0.7662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36773.74825584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40160719
PAW double counting = 34896.27722267 -34226.70482807
entropy T*S EENTRO = -0.01859434
eigenvalues EBANDS = -2570.14846409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34682558 eV
energy without entropy = -444.32823124 energy(sigma->0) = -444.34062746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1899367E-04 (-0.1521661E-06)
number of electron 325.9999755 magnetization
augmentation part 9.1493429 magnetization
Broyden mixing:
rms(total) = 0.26934E-03 rms(broyden)= 0.26917E-03
rms(prec ) = 0.29618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
7.0009 3.4029 2.6301 2.2122 2.2122 1.0437 1.0437 1.1718 1.1718 1.3616
1.3616 0.9666 0.9666 0.2416 0.3992 0.9522 0.9522 0.9413 0.7102 0.7102
0.8082 0.8082 0.7457 0.6710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36773.76450541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40123498
PAW double counting = 34895.83891658 -34226.26632215
entropy T*S EENTRO = -0.01859259
eigenvalues EBANDS = -2570.13206287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34684457 eV
energy without entropy = -444.32825198 energy(sigma->0) = -444.34064704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1016644E-04 (-0.6598062E-07)
number of electron 325.9999755 magnetization
augmentation part 9.1493160 magnetization
Broyden mixing:
rms(total) = 0.13436E-03 rms(broyden)= 0.13385E-03
rms(prec ) = 0.14890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
7.1844 3.6411 2.8513 2.3242 2.1736 1.0402 1.0402 1.2031 1.2031 1.3626
1.2494 1.2494 0.9685 0.9685 0.2416 0.3992 0.9550 0.9550 0.9585 0.7101
0.7101 0.8279 0.8279 0.6734 0.7290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36773.78569312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40160370
PAW double counting = 34895.81683917 -34226.24427474
entropy T*S EENTRO = -0.01859425
eigenvalues EBANDS = -2570.11122239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34685474 eV
energy without entropy = -444.32826048 energy(sigma->0) = -444.34065665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.8699044E-05 (-0.1489168E-06)
number of electron 325.9999755 magnetization
augmentation part 9.1493160 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22057.71261269
-Hartree energ DENC = -36773.80150894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40198309
PAW double counting = 34895.85427954 -34226.28175176
entropy T*S EENTRO = -0.01859404
eigenvalues EBANDS = -2570.09575821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34686343 eV
energy without entropy = -444.32826939 energy(sigma->0) = -444.34066542
--------------------------------------------------------------------------------------------------------
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 -89.6082 2 -89.6535 3 -89.6085 4 -89.6191 5 -89.7429
6 -89.7590 7 -89.4806 8 -89.9530 9 -89.4819 10 -89.9458
11 -90.5061 12 -89.5812 13 -89.6214 14 -89.5873 15 -89.6685
16 -89.7427 17 -89.7508 18 -89.5920 19 -89.9424 20 -89.6055
21 -89.9534 22 -89.6065 23 -89.6632 24 -89.6082 25 -89.6191
26 -89.8751 27 -89.7278 28 -89.4553 29 -89.9553 30 -89.4717
31 -89.9453 32 -89.5845 33 -89.6210 34 -89.5859 35 -89.6668
36 -89.6904 37 -89.8572 38 -89.6220 39 -89.9428 40 -89.6227
41 -89.9522 42 -90.4435 43 -76.5363 44 -76.5931 45 -76.7458
46 -76.7501 47 -76.5239 48 -76.3070 49 -76.7494 50 -76.7491
51 -76.3039 52 -76.5487 53 -76.7431 54 -76.7472 55 -76.5626
56 -76.5106 57 -76.7484 58 -76.7439 59 -39.8009 60 -40.0535
61 -40.0866 62 -39.7505 63 -40.3142 64 -40.0823 65 -40.0578
66 -40.1786 67 -39.7236 68 -40.0585 69 -40.0829 70 -39.7309
71 -40.0848 72 -40.0526 73 -38.5688 74 -68.3208 75 -80.8123
76 -80.5673 77 -80.5292 78 -81.0066 79 -79.8145 80 -79.6299
E-fermi : -0.5894 XC(G=0): -5.5593 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2704 2.00000
2 -25.1302 2.00000
3 -24.6275 2.00000
4 -24.5434 2.00000
5 -23.9467 2.00000
6 -21.4868 2.00000
7 -21.4435 2.00000
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14 -20.7942 2.00000
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16 -20.6865 2.00000
17 -20.6030 2.00000
18 -20.5623 2.00000
19 -20.5369 2.00000
20 -20.5141 2.00000
21 -20.4532 2.00000
22 -20.2182 2.00000
23 -16.4372 2.00000
24 -12.1278 2.00000
25 -11.4612 2.00000
26 -11.1387 2.00000
27 -11.0508 2.00000
28 -10.7479 2.00000
29 -10.7366 2.00000
30 -10.5019 2.00000
31 -10.4305 2.00000
32 -10.2311 2.00000
33 -10.2051 2.00000
34 -10.1007 2.00000
35 -10.0861 2.00000
36 -9.9988 2.00000
37 -9.9948 2.00000
38 -9.8579 2.00000
39 -9.8230 2.00000
40 -9.8092 2.00000
41 -9.5220 2.00000
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44 -9.3958 2.00000
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49 -8.8532 2.00000
50 -8.6924 2.00000
51 -8.6338 2.00000
52 -8.5036 2.00000
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54 -8.2579 2.00000
55 -8.1579 2.00000
56 -8.0257 2.00000
57 -7.9220 2.00000
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60 -7.5700 2.00000
61 -7.4788 2.00000
62 -7.4436 2.00000
63 -7.3963 2.00000
64 -7.3695 2.00000
65 -7.0875 2.00000
66 -7.0265 2.00000
67 -6.9560 2.00000
68 -6.8932 2.00000
69 -6.8490 2.00000
70 -6.7971 2.00000
71 -6.7387 2.00000
72 -6.6841 2.00000
73 -6.6081 2.00000
74 -6.5995 2.00000
75 -6.5341 2.00000
76 -6.4615 2.00000
77 -6.3560 2.00000
78 -6.3234 2.00000
79 -6.1814 2.00000
80 -6.1094 2.00000
81 -6.0467 2.00000
82 -5.9035 2.00000
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84 -5.7271 2.00000
85 -5.6199 2.00000
86 -5.5591 2.00000
87 -5.5135 2.00000
88 -5.4986 2.00000
89 -5.4704 2.00000
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91 -5.3439 2.00000
92 -5.2249 2.00000
93 -5.2083 2.00000
94 -5.1326 2.00000
95 -5.0301 2.00000
96 -4.9246 2.00000
97 -4.8999 2.00000
98 -4.8220 2.00000
99 -4.7737 2.00000
100 -4.7723 2.00000
101 -4.7355 2.00000
102 -4.7277 2.00000
103 -4.5884 2.00000
104 -4.5574 2.00000
105 -4.5038 2.00000
106 -4.4706 2.00000
107 -4.4491 2.00000
108 -4.4221 2.00000
109 -4.4043 2.00000
110 -4.3888 2.00000
111 -4.3478 2.00000
112 -4.3026 2.00000
113 -4.2648 2.00000
114 -4.2128 2.00000
115 -4.1909 2.00000
116 -4.1649 2.00000
117 -4.1493 2.00000
118 -4.0784 2.00000
119 -3.9911 2.00000
120 -3.9704 2.00000
121 -3.9315 2.00000
122 -3.8942 2.00000
123 -3.8610 2.00000
124 -3.8519 2.00000
125 -3.7767 2.00000
126 -3.5484 2.00000
127 -3.5001 2.00000
128 -3.4854 2.00000
129 -3.4767 2.00000
130 -3.3905 2.00000
131 -3.3259 2.00000
132 -3.2829 2.00000
133 -3.2482 2.00000
134 -3.2250 2.00000
135 -3.2156 2.00000
136 -2.9615 2.00000
137 -2.9231 2.00000
138 -2.5781 2.00000
139 -2.4369 2.00000
140 -2.4118 2.00000
141 -2.3271 2.00000
142 -2.2538 2.00000
143 -2.2311 2.00000
144 -2.1122 2.00000
145 -2.1004 2.00000
146 -2.0926 2.00000
147 -2.0594 2.00000
148 -2.0358 2.00000
149 -2.0202 2.00000
150 -2.0080 2.00000
151 -1.9904 2.00000
152 -1.9320 2.00000
153 -1.8580 2.00000
154 -1.8432 2.00000
155 -1.7291 2.00000
156 -1.7136 2.00000
157 -1.5760 2.00000
158 -1.5468 2.00000
159 -1.4328 2.00000
160 -1.2209 2.00008
161 -1.0258 2.00850
162 -0.7628 2.01055
163 -0.5196 0.44755
164 -0.4418 0.05514
165 0.5371 -0.00000
166 0.8572 -0.00000
167 0.8631 -0.00000
168 0.9289 -0.00000
169 0.9354 -0.00000
170 0.9405 -0.00000
171 1.1080 -0.00000
172 1.1344 -0.00000
173 1.1636 -0.00000
174 1.2254 -0.00000
175 1.2771 -0.00000
176 1.4355 -0.00000
177 1.4501 -0.00000
178 1.5991 -0.00000
179 1.7533 -0.00000
180 1.7923 -0.00000
181 1.9156 -0.00000
182 1.9209 -0.00000
183 2.2919 -0.00000
184 2.2984 -0.00000
185 2.3759 -0.00000
186 2.4508 -0.00000
187 2.4573 -0.00000
188 2.4947 -0.00000
189 2.6187 -0.00000
190 2.6696 -0.00000
191 2.6866 -0.00000
192 2.7142 -0.00000
193 2.7415 -0.00000
194 2.7646 -0.00000
195 2.7720 -0.00000
196 3.0381 -0.00000
197 3.0432 -0.00000
198 3.1124 -0.00000
199 3.2024 -0.00000
200 3.3859 -0.00000
201 3.4025 -0.00000
202 3.4100 -0.00000
203 3.4235 -0.00000
204 3.4448 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2689 2.00000
2 -25.1304 2.00000
3 -24.6269 2.00000
4 -24.5429 2.00000
5 -23.9465 2.00000
6 -21.3297 2.00000
7 -21.3273 2.00000
8 -21.2966 2.00000
9 -21.2943 2.00000
10 -21.2022 2.00000
11 -21.1829 2.00000
12 -20.8913 2.00000
13 -20.6697 2.00000
14 -20.6352 2.00000
15 -20.6336 2.00000
16 -20.6329 2.00000
17 -20.5952 2.00000
18 -20.5926 2.00000
19 -20.5488 2.00000
20 -20.5390 2.00000
21 -20.3907 2.00000
22 -20.3616 2.00000
23 -16.4366 2.00000
24 -11.6038 2.00000
25 -11.5914 2.00000
26 -11.0090 2.00000
27 -10.9630 2.00000
28 -10.7920 2.00000
29 -10.7091 2.00000
30 -10.5991 2.00000
31 -10.5826 2.00000
32 -10.5550 2.00000
33 -10.4174 2.00000
34 -10.3579 2.00000
35 -10.2872 2.00000
36 -10.1443 2.00000
37 -10.0803 2.00000
38 -10.0502 2.00000
39 -10.0160 2.00000
40 -9.6036 2.00000
41 -9.5664 2.00000
42 -9.4518 2.00000
43 -9.3884 2.00000
44 -9.3271 2.00000
45 -9.2602 2.00000
46 -9.1655 2.00000
47 -9.1621 2.00000
48 -9.1178 2.00000
49 -9.0812 2.00000
50 -8.5817 2.00000
51 -8.4751 2.00000
52 -8.4273 2.00000
53 -8.2228 2.00000
54 -8.2181 2.00000
55 -8.1412 2.00000
56 -8.0691 2.00000
57 -7.9511 2.00000
58 -7.8305 2.00000
59 -7.6141 2.00000
60 -7.3470 2.00000
61 -7.3344 2.00000
62 -7.2948 2.00000
63 -7.2841 2.00000
64 -7.1913 2.00000
65 -7.1538 2.00000
66 -7.1190 2.00000
67 -6.9666 2.00000
68 -6.8818 2.00000
69 -6.8430 2.00000
70 -6.6430 2.00000
71 -6.5341 2.00000
72 -6.4413 2.00000
73 -6.4234 2.00000
74 -6.3260 2.00000
75 -6.3011 2.00000
76 -6.1641 2.00000
77 -5.9570 2.00000
78 -5.8450 2.00000
79 -5.8107 2.00000
80 -5.7704 2.00000
81 -5.7438 2.00000
82 -5.7219 2.00000
83 -5.6634 2.00000
84 -5.6416 2.00000
85 -5.5894 2.00000
86 -5.5199 2.00000
87 -5.4310 2.00000
88 -5.4028 2.00000
89 -5.2437 2.00000
90 -5.2343 2.00000
91 -5.2222 2.00000
92 -5.1905 2.00000
93 -5.1453 2.00000
94 -5.1288 2.00000
95 -5.0933 2.00000
96 -4.9848 2.00000
97 -4.9552 2.00000
98 -4.8970 2.00000
99 -4.8799 2.00000
100 -4.8374 2.00000
101 -4.7801 2.00000
102 -4.7601 2.00000
103 -4.7472 2.00000
104 -4.6957 2.00000
105 -4.6734 2.00000
106 -4.6549 2.00000
107 -4.5541 2.00000
108 -4.4941 2.00000
109 -4.4533 2.00000
110 -4.3870 2.00000
111 -4.3622 2.00000
112 -4.3211 2.00000
113 -4.3028 2.00000
114 -4.2673 2.00000
115 -4.2168 2.00000
116 -4.1405 2.00000
117 -4.1153 2.00000
118 -4.1010 2.00000
119 -4.0744 2.00000
120 -4.0112 2.00000
121 -3.9949 2.00000
122 -3.9297 2.00000
123 -3.8654 2.00000
124 -3.8319 2.00000
125 -3.7475 2.00000
126 -3.7137 2.00000
127 -3.6708 2.00000
128 -3.6420 2.00000
129 -3.5971 2.00000
130 -3.5856 2.00000
131 -3.4651 2.00000
132 -3.4163 2.00000
133 -3.2501 2.00000
134 -3.2135 2.00000
135 -3.1302 2.00000
136 -3.1069 2.00000
137 -3.0350 2.00000
138 -3.0321 2.00000
139 -2.8736 2.00000
140 -2.8578 2.00000
141 -2.8483 2.00000
142 -2.7994 2.00000
143 -2.6894 2.00000
144 -2.6450 2.00000
145 -2.5720 2.00000
146 -2.4884 2.00000
147 -2.4176 2.00000
148 -2.2512 2.00000
149 -2.1025 2.00000
150 -2.0989 2.00000
151 -2.0336 2.00000
152 -1.9961 2.00000
153 -1.9726 2.00000
154 -1.9451 2.00000
155 -1.9289 2.00000
156 -1.8122 2.00000
157 -1.8044 2.00000
158 -1.7155 2.00000
159 -1.6918 2.00000
160 -1.6284 2.00000
161 -1.6231 2.00000
162 -1.4822 2.00000
163 -1.4714 2.00000
164 -0.5191 0.44446
165 0.5999 -0.00000
166 0.6045 -0.00000
167 1.0736 -0.00000
168 1.0750 -0.00000
169 1.7662 -0.00000
170 1.7854 -0.00000
171 1.8364 -0.00000
172 1.8431 -0.00000
173 1.8605 -0.00000
174 1.8723 -0.00000
175 2.0206 -0.00000
176 2.0257 -0.00000
177 2.2158 -0.00000
178 2.2283 -0.00000
179 2.4155 -0.00000
180 2.4207 -0.00000
181 2.4886 -0.00000
182 2.4987 -0.00000
183 2.5913 -0.00000
184 2.6014 -0.00000
185 2.6115 -0.00000
186 2.6247 -0.00000
187 2.6333 -0.00000
188 2.6415 -0.00000
189 2.8292 -0.00000
190 2.8310 -0.00000
191 2.8614 -0.00000
192 2.8716 -0.00000
193 3.0413 -0.00000
194 3.0586 -0.00000
195 3.5632 -0.00000
196 3.5692 -0.00000
197 3.6400 -0.00000
198 3.6519 -0.00000
199 3.7182 -0.00000
200 3.7219 -0.00000
201 3.7356 -0.00000
202 3.7437 -0.00000
203 3.8461 -0.00000
204 3.8613 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2697 2.00000
2 -25.1296 2.00000
3 -24.6272 2.00000
4 -24.5431 2.00000
5 -23.9464 2.00000
6 -21.4702 2.00000
7 -21.4609 2.00000
8 -21.3653 2.00000
9 -20.9545 2.00000
10 -20.9537 2.00000
11 -20.9512 2.00000
12 -20.9499 2.00000
13 -20.8917 2.00000
14 -20.7942 2.00000
15 -20.7645 2.00000
16 -20.6912 2.00000
17 -20.6031 2.00000
18 -20.5622 2.00000
19 -20.5300 2.00000
20 -20.4920 2.00000
21 -20.4735 2.00000
22 -20.2198 2.00000
23 -16.4371 2.00000
24 -11.8781 2.00000
25 -11.8488 2.00000
26 -11.2475 2.00000
27 -11.2193 2.00000
28 -10.6447 2.00000
29 -10.5799 2.00000
30 -10.3039 2.00000
31 -10.1951 2.00000
32 -10.1043 2.00000
33 -10.1011 2.00000
34 -10.0397 2.00000
35 -9.9901 2.00000
36 -9.9401 2.00000
37 -9.9217 2.00000
38 -9.8954 2.00000
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58 -7.9674 2.00000
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60 -7.5101 2.00000
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63 -7.2560 2.00000
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68 -6.7913 2.00000
69 -6.7291 2.00000
70 -6.6592 2.00000
71 -6.6207 2.00000
72 -6.6144 2.00000
73 -6.6021 2.00000
74 -6.5803 2.00000
75 -6.5467 2.00000
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80 -6.1539 2.00000
81 -6.0264 2.00000
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84 -5.8146 2.00000
85 -5.7669 2.00000
86 -5.5365 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28017.51995-33426.97618 27467.10334 64.56746 -54.69191 -134.50811
Hartree 32447.05076-27155.45458 31482.23953 59.60210 -68.01454 -84.27568
E(xc) -1327.92570 -1329.49038 -1327.34248 0.09142 0.00357 -0.20139
Local -64712.96558 56304.94248-63177.21431 -139.18579 129.53749 196.50281
n-local 896.78743 906.68522 909.05168 -2.78877 2.24049 0.37138
augment -26.08438 -17.56206 -26.07887 1.68841 -1.34560 5.07956
Kinetic 4557.99149 4555.71166 4507.69550 15.60138 -8.19735 15.82412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0693848 -17.5871770 -19.9889628 -0.4237961 -0.4678464 -1.2073057
in kB -2.3381260 -13.3971586 -15.2267362 -0.3228297 -0.3563853 -0.9196738
external PRESSURE = -10.3206736 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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0.398E+02 -.327E+03 0.518E+02 -.696E+02 0.329E+03 -.329E+02 0.298E+02 -.184E+01 -.190E+02 -.294E-03 0.337E-03 0.212E-03
-.467E+02 -.443E+03 -.222E+02 0.689E+02 0.464E+03 0.282E+02 -.222E+02 -.211E+02 -.605E+01 0.534E-04 0.434E-03 0.865E-04
0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.566E+02 0.236E+02 0.209E+02 0.618E+01 0.536E-04 0.281E-03 -.305E-04
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.653E+01 0.588E-04 -.718E-05 -.160E-03
-.463E+02 -.450E+03 0.645E+01 0.689E+02 0.471E+03 -.129E+02 -.225E+02 -.207E+02 0.642E+01 0.104E-03 0.445E-03 -.101E-03
-.196E+00 -.202E+03 -.127E+02 -.201E+01 0.195E+03 -.480E+01 0.222E+01 0.600E+01 0.176E+02 -.113E-03 0.263E-03 -.551E-03
0.261E+02 0.621E+03 0.506E+02 -.499E+02 -.641E+03 -.571E+02 0.238E+02 0.209E+02 0.647E+01 0.523E-04 -.112E-03 -.123E-04
0.260E+02 0.616E+03 -.506E+02 -.496E+02 -.637E+03 0.567E+02 0.236E+02 0.207E+02 -.604E+01 0.239E-04 0.112E-03 0.212E-03
0.402E+02 -.851E+02 0.313E+02 -.453E+02 0.860E+02 -.358E+02 0.511E+01 -.853E+00 0.451E+01 0.273E-04 0.385E-04 0.119E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.808E+00 -.466E+01 0.530E-04 0.249E-04 0.540E-04
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.849E+00 0.470E+01 0.579E-04 -.311E-04 -.664E-04
0.421E+02 -.852E+02 -.290E+02 -.472E+02 0.862E+02 0.335E+02 0.514E+01 -.104E+01 -.447E+01 0.944E-04 0.397E-04 -.810E-04
0.487E+02 -.117E+03 -.116E+02 -.553E+02 0.123E+03 0.105E+02 0.626E+01 -.557E+01 0.108E+01 0.953E-04 -.233E-04 -.587E-06
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.839E+00 -.471E+01 0.438E-04 -.357E-04 0.177E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.528E+01 0.832E+00 0.466E+01 0.279E-04 0.204E-04 0.795E-05
-.387E+02 -.115E+03 0.203E+02 0.445E+02 0.121E+03 -.203E+02 -.583E+01 -.562E+01 -.268E-01 -.158E-03 -.792E-04 0.267E-04
0.377E+02 -.820E+02 0.297E+02 -.429E+02 0.829E+02 -.341E+02 0.515E+01 -.911E+00 0.441E+01 0.417E-04 0.504E-04 0.239E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 0.461E-04 0.231E-04 0.481E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.845E+00 0.471E+01 0.445E-04 -.311E-04 -.557E-04
0.348E+02 -.848E+02 -.333E+02 -.398E+02 0.857E+02 0.377E+02 0.505E+01 -.953E+00 -.444E+01 0.922E-04 0.410E-04 -.762E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.844E+00 -.470E+01 0.343E-04 -.357E-04 0.872E-05
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 -.376E-05 0.205E-04 0.330E-04
0.118E+02 -.140E+03 -.119E+02 -.121E+02 0.147E+03 0.121E+02 0.274E+00 -.686E+01 -.170E+00 0.418E-04 0.180E-03 -.290E-04
0.151E+02 -.477E+03 -.192E+02 -.157E+02 0.474E+03 0.200E+02 0.620E+00 0.335E+01 -.810E+00 0.773E-04 0.855E-03 -.651E-04
-.208E+03 -.750E+03 -.562E+02 0.250E+03 0.764E+03 0.494E+02 -.414E+02 -.137E+02 0.680E+01 -.304E-03 0.493E-03 -.140E-03
-.393E+02 -.765E+03 0.332E+03 0.487E+02 0.784E+03 -.376E+03 -.942E+01 -.185E+02 0.434E+02 0.151E-03 0.523E-03 0.478E-03
0.491E+02 -.782E+03 -.328E+03 -.591E+02 0.800E+03 0.371E+03 0.100E+02 -.180E+02 -.431E+02 -.444E-04 0.610E-03 -.385E-03
0.198E+03 -.745E+03 0.515E+02 -.238E+03 0.757E+03 -.448E+02 0.400E+02 -.126E+02 -.688E+01 0.309E-03 0.427E-03 0.184E-03
0.161E+03 -.767E+03 -.197E+03 -.170E+03 0.776E+03 0.208E+03 0.914E+01 -.881E+01 -.108E+02 0.949E-03 0.587E-03 -.755E-03
-.194E+03 -.701E+03 0.246E+03 0.204E+03 0.701E+03 -.258E+03 -.103E+02 0.649E-01 0.121E+02 -.766E-03 0.956E-03 0.924E-03
-----------------------------------------------------------------------------------------------
-.702E+02 0.100E+01 0.620E+01 -.568E-13 -.148E-11 0.227E-12 0.702E+02 -.104E+01 -.624E+01 0.179E-02 0.463E-02 0.219E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49934 7.77255 0.68520 0.003095 -0.000121 -0.001594
6.50153 9.75321 4.81943 0.006442 0.004927 0.011978
0.75104 7.77126 2.09160 0.001590 0.002683 0.007248
0.75284 9.70137 3.44521 0.003443 0.013092 -0.002515
6.54886 13.70136 4.71997 0.009756 0.021162 0.019367
0.79436 13.60977 3.34248 -0.043787 -0.020999 -0.036142
6.50829 11.60748 0.70473 0.022731 0.021467 -0.012335
6.47226 5.80192 4.79050 0.000518 -0.000828 0.001031
0.76228 11.60779 2.09152 -0.007470 0.007960 0.004872
0.72445 5.78421 3.40441 0.001902 -0.001594 0.001050
2.58746 16.63807 5.68657 0.006432 -0.142195 0.037817
6.50123 7.78809 6.11704 -0.000243 0.000327 -0.002888
6.50700 9.70888 10.17638 0.000479 0.016589 0.006473
0.75382 7.79518 7.51540 0.005532 0.008944 0.004585
0.76069 9.77212 8.80263 0.001140 0.012117 -0.015140
6.50840 13.60403 10.27958 0.018082 -0.008559 0.041135
0.76055 13.70207 8.92231 0.034984 0.292110 -0.152062
6.51351 11.75134 6.09709 0.002606 0.002860 0.015042
6.47273 5.78262 10.21590 0.000181 -0.001518 -0.000068
0.75750 11.77039 7.51242 0.001553 -0.032655 -0.022724
0.72560 5.80326 8.83229 0.001548 0.000361 -0.001410
2.66681 7.77205 0.68563 -0.000640 -0.001276 -0.001547
2.67169 9.75012 4.81594 -0.010929 0.011248 0.020480
4.58306 7.77119 2.09004 0.001324 -0.003123 0.004204
4.58876 9.69956 3.44403 -0.005877 0.018268 -0.005267
2.72114 13.65697 4.69288 -0.013010 0.065064 0.044484
4.64014 13.61871 3.34089 0.046259 -0.027806 -0.047079
2.68047 11.60351 0.71511 -0.010175 -0.006354 0.011936
2.64114 5.79813 4.78947 0.001007 0.005284 0.003320
4.59912 11.61155 2.09738 0.018734 0.010606 -0.024233
4.55677 5.78498 3.40322 -0.000670 -0.004066 0.002082
2.66855 7.78436 6.11635 0.002659 0.011144 -0.010103
2.67460 9.71013 10.18060 -0.001232 0.001918 0.000276
4.58480 7.79236 7.51381 -0.000655 0.002297 0.009240
4.59026 9.76634 8.80368 -0.001182 -0.011193 -0.007868
2.66495 13.59169 10.29825 0.028961 -0.019791 0.044028
4.57279 13.65435 8.93433 0.021945 0.036128 -0.009208
2.67649 11.74387 6.10474 -0.008551 -0.057175 0.025726
2.64067 5.78200 10.21694 0.001080 -0.000860 -0.001121
4.59649 11.75292 7.50433 -0.008801 -0.046120 -0.024632
4.55656 5.80191 8.83251 0.001103 0.001760 -0.003994
4.61095 16.67264 8.04485 -0.061815 -0.072577 0.001674
2.76416 15.02233 5.62574 -0.100872 -0.124733 -0.028228
0.85499 14.93315 2.30060 0.006824 0.003473 0.015354
2.55734 4.50084 5.86684 -0.000341 0.004481 -0.005006
0.63975 4.47553 2.34079 -0.000526 -0.000790 0.004743
2.77268 14.90907 0.50210 -0.000624 -0.000448 -0.012293
0.92654 15.14308 8.09533 0.246034 -0.550379 0.206667
2.55605 4.47511 0.44517 0.000184 -0.000588 -0.003943
0.64172 4.51361 7.74596 0.000284 -0.000592 0.005969
6.49718 15.07017 5.65432 -0.040375 -0.058905 -0.021299
4.70422 14.92744 2.28552 0.003692 0.002452 0.022483
6.38804 4.50646 5.86974 -0.000236 0.000109 -0.004895
4.47295 4.47595 2.33996 -0.000380 -0.000877 0.005201
6.60487 14.92641 0.48197 -0.001624 0.015662 -0.013663
4.54359 15.04765 8.04939 0.015836 -0.092676 0.073026
6.38894 4.47638 0.44485 -0.001130 -0.001289 -0.004412
4.47240 4.51140 7.74731 0.000314 -0.000306 0.006028
0.09090 15.02385 1.64596 -0.006434 -0.007437 0.007836
7.14881 4.42375 6.52175 0.004235 0.000330 0.002142
1.39849 4.38789 1.68897 0.004585 0.000492 -0.003138
2.00692 15.02643 1.14869 -0.007656 0.009822 0.013488
0.18816 15.76064 7.98472 -0.366829 0.228605 0.005031
7.14694 4.39004 1.09797 0.004692 0.000460 0.002563
1.40319 4.42737 7.09537 0.004941 -0.001147 -0.002924
7.22106 15.72956 5.63708 0.004867 0.030515 -0.031699
3.93060 15.02612 1.64222 -0.009620 -0.001745 0.008682
3.31730 4.41768 6.51946 0.005212 0.002674 0.002499
5.23116 4.38881 1.68735 0.004108 0.001185 -0.001698
5.84022 15.03254 1.13606 -0.007712 -0.001025 -0.001102
3.31467 4.38814 1.09733 0.005111 0.000982 0.003888
5.23372 4.42708 7.09617 0.004813 -0.000373 -0.002465
3.49362 18.33056 6.93422 -0.036628 0.201369 0.035245
3.53830 17.29648 6.90574 0.030634 -0.118405 0.011133
6.15918 17.06326 7.82001 -0.030545 0.002893 -0.032745
2.88614 17.22027 4.23212 0.017854 0.081766 -0.011528
4.29028 17.24651 9.50060 0.019418 -0.027294 0.030179
1.01177 16.95648 5.90305 0.066681 -0.047299 -0.109083
3.33458 20.06620 7.13705 0.050430 0.068212 -0.060250
4.37868 19.75601 5.89961 0.040730 0.271319 -0.047901
-----------------------------------------------------------------------------------
total drift: -0.011406 -0.030539 -0.038581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3468634342 eV
energy without entropy= -444.3282693902 energy(sigma->0) = -444.34066542
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.716
5 0.704 0.924 0.163 1.792
6 0.709 0.928 0.151 1.788
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.709 0.928 0.151 1.788
17 0.705 0.920 0.158 1.783
18 0.726 0.919 0.055 1.700
19 0.706 0.918 0.149 1.772
20 0.726 0.916 0.055 1.697
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.717
26 0.704 0.920 0.166 1.790
27 0.709 0.928 0.152 1.789
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.932 0.152 1.794
37 0.704 0.921 0.167 1.792
38 0.725 0.920 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.957 0.488 2.073
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.941 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.236 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.157
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.151
74 0.960 2.272 0.008 3.241
75 1.472 3.753 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.549 0.003 5.057
--------------------------------------------------
tot 61.83 110.40 5.00 177.23
total amount of memory used by VASP MPI-rank0 810202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9187. 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): 807.943
User time (sec): 806.175
System time (sec): 1.768
Elapsed time (sec): 808.058
Maximum memory used (kb): 1591644.
Average memory used (kb): N/A
Minor page faults: 176956
Major page faults: 0
Voluntary context switches: 8802