./iterations/neb0_image03_iter5_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 08:55:51
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 24 2.38 3 2.38 19 2.38
2 0.849 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 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.849 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.348 0.657 0.522- 76 1.59 78 1.62 43 1.64 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 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.099 0.541 0.822- 48 1.57 16 2.36 36 2.37 20 2.39
18 0.850 0.464 0.562- 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 0.692- 18 2.37 38 2.38 15 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 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.434- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38
38 0.350 0.463 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 0.601 0.660 0.740- 77 1.60 75 1.61 56 1.65 74 1.68
43 0.350 0.592 0.522- 11 1.64 26 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.115 0.596 0.755- 63 1.02 17 1.57
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 0.851 0.595 0.523- 66 0.98 5 1.65
52 0.615 0.589 0.209- 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 0.595 0.743- 37 1.64 42 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 0.036 0.626 0.728- 48 1.02
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.524- 51 0.98
67 0.513 0.594 0.151- 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 0.593 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 0.454 0.733 0.642- 74 1.20
74 0.466 0.686 0.634- 73 1.20 11 1.68 42 1.68
75 0.803 0.674 0.721- 42 1.61
76 0.362 0.681 0.388- 11 1.59
77 0.556 0.681 0.876- 42 1.60
78 0.144 0.668 0.550- 11 1.62
79 0.427 0.793 0.666-
80 0.567 0.762 0.539-
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)
0.848247470 0.307022330 0.063106240
0.848657330 0.385120610 0.444555570
0.098094540 0.306958760 0.193022890
0.098486270 0.383092560 0.317960530
0.855488840 0.541280190 0.436017590
0.103254650 0.537250750 0.307438520
0.848533150 0.458235220 0.065573230
0.844590270 0.229161510 0.442083810
0.099071560 0.458259470 0.192787630
0.094553650 0.228493540 0.314075260
0.348439490 0.656667020 0.522299960
0.848307660 0.307588450 0.564397930
0.849184180 0.383491790 0.938947150
0.098242090 0.307995150 0.693607590
0.099381170 0.386121670 0.812338550
0.850670870 0.536859180 0.949727580
0.099470860 0.541007370 0.821967060
0.850193270 0.464034810 0.562151900
0.844581180 0.228416760 0.942757250
0.099450260 0.464667150 0.692266690
0.094621320 0.229301410 0.814999270
0.348079990 0.306998550 0.063167170
0.348952250 0.384729390 0.444103660
0.598220450 0.307005810 0.192848740
0.599062400 0.383177640 0.317732970
0.353708870 0.539061940 0.433851520
0.605536630 0.538610790 0.309059420
0.350154290 0.458098260 0.066485280
0.344620550 0.228983510 0.442030290
0.600200530 0.458978370 0.194681420
0.594625960 0.228516060 0.313921380
0.348113640 0.307353320 0.564378850
0.349257330 0.383504270 0.939227990
0.598193290 0.307751090 0.693360080
0.599225610 0.385639230 0.812391980
0.349286070 0.536683790 0.951077780
0.598121580 0.539701240 0.822630950
0.349764560 0.463174110 0.562777200
0.344532750 0.228405060 0.942843780
0.600099800 0.463948160 0.692042820
0.594525780 0.229176970 0.814996080
0.600597560 0.659621580 0.740389860
0.350145470 0.591883870 0.521845890
0.112041530 0.589538650 0.211655010
0.333656940 0.177750210 0.541249550
0.083510530 0.176836670 0.216046610
0.361295570 0.588857770 0.046171450
0.115390430 0.595597870 0.754860820
0.333559610 0.176828420 0.041084950
0.083770700 0.178454620 0.714704510
0.850621800 0.594516420 0.522994250
0.615082660 0.589297910 0.209317150
0.833609010 0.178022180 0.541553430
0.583780650 0.176857530 0.215886220
0.861994310 0.589382950 0.044145990
0.592626680 0.594694310 0.742926700
0.833756300 0.176850560 0.041034210
0.583624690 0.178285160 0.714854020
0.012121590 0.593453520 0.151547820
0.932853490 0.174740110 0.601761500
0.182482610 0.173311740 0.155864860
0.261711710 0.593439710 0.106444550
0.035724610 0.625627790 0.728239210
0.932621800 0.173420300 0.101365040
0.183136970 0.174960690 0.654671450
0.943475460 0.621105770 0.523702300
0.513234600 0.593599320 0.150905300
0.432761590 0.174450860 0.601530950
0.682677680 0.173372130 0.155606170
0.762396450 0.593388750 0.104992700
0.432587780 0.173345670 0.101247290
0.682936920 0.174920160 0.654723460
0.454292240 0.732928540 0.641855850
0.466297790 0.685684530 0.633982790
0.803192200 0.674305040 0.721400370
0.361649810 0.681067160 0.387690230
0.556290040 0.680773760 0.875715230
0.144325800 0.668402000 0.550210480
0.426957520 0.792537210 0.665507680
0.567447160 0.761799530 0.538873930
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)
0.84824747 0.30702233 0.06310624
0.84865733 0.38512061 0.44455557
0.09809454 0.30695876 0.19302289
0.09848627 0.38309256 0.31796053
0.85548884 0.54128019 0.43601759
0.10325465 0.53725075 0.30743852
0.84853315 0.45823522 0.06557323
0.84459027 0.22916151 0.44208381
0.09907156 0.45825947 0.19278763
0.09455365 0.22849354 0.31407526
0.34843949 0.65666702 0.52229996
0.84830766 0.30758845 0.56439793
0.84918418 0.38349179 0.93894715
0.09824209 0.30799515 0.69360759
0.09938117 0.38612167 0.81233855
0.85067087 0.53685918 0.94972758
0.09947086 0.54100737 0.82196706
0.85019327 0.46403481 0.56215190
0.84458118 0.22841676 0.94275725
0.09945026 0.46466715 0.69226669
0.09462132 0.22930141 0.81499927
0.34807999 0.30699855 0.06316717
0.34895225 0.38472939 0.44410366
0.59822045 0.30700581 0.19284874
0.59906240 0.38317764 0.31773297
0.35370887 0.53906194 0.43385152
0.60553663 0.53861079 0.30905942
0.35015429 0.45809826 0.06648528
0.34462055 0.22898351 0.44203029
0.60020053 0.45897837 0.19468142
0.59462596 0.22851606 0.31392138
0.34811364 0.30735332 0.56437885
0.34925733 0.38350427 0.93922799
0.59819329 0.30775109 0.69336008
0.59922561 0.38563923 0.81239198
0.34928607 0.53668379 0.95107778
0.59812158 0.53970124 0.82263095
0.34976456 0.46317411 0.56277720
0.34453275 0.22840506 0.94284378
0.60009980 0.46394816 0.69204282
0.59452578 0.22917697 0.81499608
0.60059756 0.65962158 0.74038986
0.35014547 0.59188387 0.52184589
0.11204153 0.58953865 0.21165501
0.33365694 0.17775021 0.54124955
0.08351053 0.17683667 0.21604661
0.36129557 0.58885777 0.04617145
0.11539043 0.59559787 0.75486082
0.33355961 0.17682842 0.04108495
0.08377070 0.17845462 0.71470451
0.85062180 0.59451642 0.52299425
0.61508266 0.58929791 0.20931715
0.83360901 0.17802218 0.54155343
0.58378065 0.17685753 0.21588622
0.86199431 0.58938295 0.04414599
0.59262668 0.59469431 0.74292670
0.83375630 0.17685056 0.04103421
0.58362469 0.17828516 0.71485402
0.01212159 0.59345352 0.15154782
0.93285349 0.17474011 0.60176150
0.18248261 0.17331174 0.15586486
0.26171171 0.59343971 0.10644455
0.03572461 0.62562779 0.72823921
0.93262180 0.17342030 0.10136504
0.18313697 0.17496069 0.65467145
0.94347546 0.62110577 0.52370230
0.51323460 0.59359932 0.15090530
0.43276159 0.17445086 0.60153095
0.68267768 0.17337213 0.15560617
0.76239645 0.59338875 0.10499270
0.43258778 0.17334567 0.10124729
0.68293692 0.17492016 0.65472346
0.45429224 0.73292854 0.64185585
0.46629779 0.68568453 0.63398279
0.80319220 0.67430504 0.72140037
0.36164981 0.68106716 0.38769023
0.55629004 0.68077376 0.87571523
0.14432580 0.66840200 0.55021048
0.42695752 0.79253721 0.66550768
0.56744716 0.76179953 0.53887393
position of ions in cartesian coordinates (Angst):
6.50020519 7.77570893 0.68389873
6.50334599 9.75364159 4.81776430
0.75170827 7.77409895 2.09183924
0.75471014 9.70227879 3.44582093
6.55569653 13.70857035 4.72523599
0.79125071 13.60651994 3.33179118
6.50239438 11.60535683 0.71063414
6.47217970 5.80379023 4.79097719
0.75919527 11.60597099 2.08928967
0.72457408 5.78687309 3.40371525
2.67012666 16.63088028 5.66030046
6.50066643 7.79004660 6.11652711
6.50738329 9.71238977 10.17561439
0.75283896 7.80034677 7.51680579
0.76156784 9.77899464 8.80352407
6.51877594 13.59660296 10.29244471
0.76225515 13.70166085 8.90787074
6.51511605 11.75223841 6.09218630
6.47211004 5.78492855 10.21690544
0.76209729 11.76825317 7.50227411
0.72509264 5.80733337 8.83235899
2.66737177 7.77510668 0.68455904
2.67405599 9.74373348 4.81286683
4.58422313 7.77529055 2.08995194
4.59067508 9.70443355 3.44335481
2.71050644 13.65239050 4.70176172
4.64028775 13.64096459 3.34935729
2.68326734 11.60188815 0.72051827
2.64086174 5.79928217 4.79039718
4.59939668 11.62417799 2.10981317
4.55667819 5.78744344 3.40204761
2.66762963 7.78409165 6.11632034
2.67639385 9.71270584 10.17865793
4.58401500 7.79416566 7.51412346
4.59192577 9.76677627 8.80410311
2.67661408 13.59216100 10.30707718
4.58346548 13.66858154 8.91506549
2.68028080 11.73044014 6.09896284
2.64018892 5.78463223 10.21784318
4.59862478 11.75004389 7.49984797
4.55591050 5.80418178 8.83232442
4.60243916 16.70570806 8.02379741
2.68319975 14.99016927 5.65537959
0.85858545 14.93077376 2.29376037
2.55684650 4.50173737 5.86566210
0.63994954 4.47860087 2.34135328
2.76864408 14.91352965 0.50037201
0.88424840 15.08423078 8.18062297
2.55610065 4.47839193 0.44524829
0.64194325 4.51957740 7.74543860
6.51839992 15.05684176 5.66782467
4.71343993 14.92467673 2.26842438
6.38802920 4.50862534 5.86895532
4.47356950 4.47912918 2.33961510
6.60554860 14.92683047 0.47842157
4.54135751 15.06134703 8.05128981
6.38915790 4.47895265 0.44469840
4.47237436 4.51528562 7.74705888
0.09288896 15.02992254 1.64236313
7.14854958 4.42550297 6.52144583
1.39838249 4.38932779 1.68914801
2.00552300 15.02957278 1.15356726
0.27376126 15.84477454 7.89211766
7.14677412 4.39207720 1.09851929
1.40339691 4.43108943 7.09484472
7.22994680 15.73024895 5.67549799
3.93296806 15.03361510 1.63539997
3.31629534 4.41817737 6.51894730
5.23142733 4.39085724 1.68634452
5.84232024 15.02828216 1.13783319
3.31496342 4.39018711 1.09724321
5.23341391 4.43006296 7.09540836
3.48128686 18.56229479 6.95595873
3.57328659 17.36578354 6.87063633
6.15494215 17.07758430 7.81800337
2.77135866 17.24884311 4.20149982
4.26290621 17.24141240 9.49035363
1.10598304 16.92808273 5.96277403
3.27181817 20.07195589 7.21227976
4.34840433 19.29348726 5.83991689
--------------------------------------------------------------------------------------------------------
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 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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 2361
Maximum index for augmentation-charges 4212 (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) : 0.2098024E+04 (-0.1159964E+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 = 22348.61565789
-Hartree energ DENC = -36531.43635140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70746285
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01031261
eigenvalues EBANDS = -528.96092090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.02351394 eV
energy without entropy = 2098.01320132 energy(sigma->0) = 2098.02007640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2234739E+04 (-0.2145458E+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 = 22348.61565789
-Hartree energ DENC = -36531.43635140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70746285
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00972419
eigenvalues EBANDS = -2763.69961525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.71576885 eV
energy without entropy = -136.72549303 energy(sigma->0) = -136.71901024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3272510E+03 (-0.3231614E+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 = 22348.61565789
-Hartree energ DENC = -36531.43635140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70746285
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03105320
eigenvalues EBANDS = -3090.90987568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.96680667 eV
energy without entropy = -463.93575346 energy(sigma->0) = -463.95645560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1298302E+02 (-0.1293269E+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 = 22348.61565789
-Hartree energ DENC = -36531.43635140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70746285
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02971312
eigenvalues EBANDS = -3103.89423599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.94982689 eV
energy without entropy = -476.92011377 energy(sigma->0) = -476.93992252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2084
total energy-change (2. order) :-0.4650257E+00 (-0.4647832E+00)
number of electron 325.9999772 magnetization
augmentation part 12.3041798 magnetization
Broyden mixing:
rms(total) = 0.43257E+01 rms(broyden)= 0.43227E+01
rms(prec ) = 0.45236E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -36531.43635140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70746285
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02966075
eigenvalues EBANDS = -3104.35931411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.41485264 eV
energy without entropy = -477.38519189 energy(sigma->0) = -477.40496572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2824439E+02 (-0.1466734E+02)
number of electron 325.9999739 magnetization
augmentation part 7.8641364 magnetization
Broyden mixing:
rms(total) = 0.41087E+01 rms(broyden)= 0.41063E+01
rms(prec ) = 0.45134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
0.5395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -36920.67201462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70519553
PAW double counting = 19994.25264662 -19325.74138293
entropy T*S EENTRO = 0.06068133
eigenvalues EBANDS = -2707.27312182
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.17046378 eV
energy without entropy = -449.23114511 energy(sigma->0) = -449.19069089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5063202E+01 (-0.1890172E+02)
number of electron 325.9999822 magnetization
augmentation part 9.6205112 magnetization
Broyden mixing:
rms(total) = 0.21860E+01 rms(broyden)= 0.21826E+01
rms(prec ) = 0.23202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
1.1650 0.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -36957.19884614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20154050
PAW double counting = 23594.15178913 -22923.71766023
entropy T*S EENTRO = -0.01959953
eigenvalues EBANDS = -2676.14842148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.23366565 eV
energy without entropy = -454.21406612 energy(sigma->0) = -454.22713247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6350022E+01 (-0.9962243E+00)
number of electron 325.9999819 magnetization
augmentation part 9.6603065 magnetization
Broyden mixing:
rms(total) = 0.13556E+01 rms(broyden)= 0.13555E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
0.4053 0.9544 1.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37007.81716898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09222238
PAW double counting = 29209.11688411 -28539.65715592
entropy T*S EENTRO = -0.01153097
eigenvalues EBANDS = -2623.10442606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.88364334 eV
energy without entropy = -447.87211237 energy(sigma->0) = -447.87979968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2624596E+01 (-0.1779471E+01)
number of electron 325.9999788 magnetization
augmentation part 8.8202733 magnetization
Broyden mixing:
rms(total) = 0.12070E+01 rms(broyden)= 0.11985E+01
rms(prec ) = 0.12644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8894
1.9661 0.9690 0.3909 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37034.05542089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.34954401
PAW double counting = 34955.01741836 -34286.79871015
entropy T*S EENTRO = 0.00614061
eigenvalues EBANDS = -2599.27555120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25904718 eV
energy without entropy = -445.26518779 energy(sigma->0) = -445.26109405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7883354E+00 (-0.3721363E+00)
number of electron 325.9999787 magnetization
augmentation part 8.8093223 magnetization
Broyden mixing:
rms(total) = 0.10985E+01 rms(broyden)= 0.10978E+01
rms(prec ) = 0.11559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
1.9213 0.9668 0.4027 0.4383 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37036.24004137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39419070
PAW double counting = 35093.53421210 -34425.06810594
entropy T*S EENTRO = 0.00764333
eigenvalues EBANDS = -2596.59614273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47071182 eV
energy without entropy = -444.47835515 energy(sigma->0) = -444.47325960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5986731E+00 (-0.4470958E-01)
number of electron 325.9999787 magnetization
augmentation part 8.8407027 magnetization
Broyden mixing:
rms(total) = 0.10036E+01 rms(broyden)= 0.10030E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8796
1.6727 0.9830 0.9830 0.9266 0.4110 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37036.10825148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.26327514
PAW double counting = 34822.70104217 -34153.98420029
entropy T*S EENTRO = 0.02083656
eigenvalues EBANDS = -2596.26227290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87203871 eV
energy without entropy = -443.89287527 energy(sigma->0) = -443.87898423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1024747E+01 (-0.2413921E+01)
number of electron 325.9999817 magnetization
augmentation part 9.6180128 magnetization
Broyden mixing:
rms(total) = 0.95243E+00 rms(broyden)= 0.94146E+00
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9126
2.1417 1.0334 1.0334 0.7432 0.7432 0.4003 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37041.15877725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.49884368
PAW double counting = 33796.41222735 -33127.02501673
entropy T*S EENTRO = -0.00670113
eigenvalues EBANDS = -2592.11489351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.89678549 eV
energy without entropy = -444.89008436 energy(sigma->0) = -444.89455178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1636871E+01 (-0.6809085E-01)
number of electron 325.9999800 magnetization
augmentation part 9.3089854 magnetization
Broyden mixing:
rms(total) = 0.38101E+00 rms(broyden)= 0.37869E+00
rms(prec ) = 0.41567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
2.1676 1.0119 1.0119 0.7386 0.7386 0.3993 0.2827 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37041.49322605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91176599
PAW double counting = 34811.43237280 -34142.16067433
entropy T*S EENTRO = -0.05200191
eigenvalues EBANDS = -2591.39568318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25991458 eV
energy without entropy = -443.20791267 energy(sigma->0) = -443.24258061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7710251E-02 (-0.7185668E-01)
number of electron 325.9999797 magnetization
augmentation part 9.1259170 magnetization
Broyden mixing:
rms(total) = 0.18747E+00 rms(broyden)= 0.18001E+00
rms(prec ) = 0.18651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
2.2564 1.4802 1.0365 0.8417 0.5435 0.5435 0.4752 0.3977 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37041.19911376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01043885
PAW double counting = 34908.85676270 -34239.60713913
entropy T*S EENTRO = -0.01931730
eigenvalues EBANDS = -2591.79136778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.25220433 eV
energy without entropy = -443.23288703 energy(sigma->0) = -443.24576523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3696155E+00 (-0.3207819E+00)
number of electron 325.9999812 magnetization
augmentation part 9.5172680 magnetization
Broyden mixing:
rms(total) = 0.91302E+00 rms(broyden)= 0.90850E+00
rms(prec ) = 0.99635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8681
2.2128 1.8023 0.9966 0.9966 0.6497 0.6497 0.4573 0.3897 0.2631 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37041.49231213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97339567
PAW double counting = 34734.63744645 -34065.18385785
entropy T*S EENTRO = -0.02405115
eigenvalues EBANDS = -2592.02997296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.62181987 eV
energy without entropy = -443.59776872 energy(sigma->0) = -443.61380282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.4608930E+00 (-0.3616833E-01)
number of electron 325.9999801 magnetization
augmentation part 9.2763055 magnetization
Broyden mixing:
rms(total) = 0.27960E+00 rms(broyden)= 0.27538E+00
rms(prec ) = 0.30368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9130
2.1333 1.9814 1.5232 0.8504 0.8504 0.6878 0.6878 0.3915 0.3760 0.2805
0.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37037.88378990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09494364
PAW double counting = 34805.59467109 -34136.13406358
entropy T*S EENTRO = -0.06017691
eigenvalues EBANDS = -2595.27004333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.16092690 eV
energy without entropy = -443.10074999 energy(sigma->0) = -443.14086793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.6974496E-01 (-0.1265969E-01)
number of electron 325.9999798 magnetization
augmentation part 9.1638166 magnetization
Broyden mixing:
rms(total) = 0.68746E-01 rms(broyden)= 0.55728E-01
rms(prec ) = 0.58802E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9107
2.3686 1.7374 1.7374 0.8684 0.8684 0.6872 0.6872 0.6451 0.4060 0.3580
0.2824 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37036.05185991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11761631
PAW double counting = 34881.02109865 -34211.53630290
entropy T*S EENTRO = -0.03639336
eigenvalues EBANDS = -2597.24236276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.23067187 eV
energy without entropy = -443.19427851 energy(sigma->0) = -443.21854075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5259449E-01 (-0.3988403E-02)
number of electron 325.9999800 magnetization
augmentation part 9.2408822 magnetization
Broyden mixing:
rms(total) = 0.19142E+00 rms(broyden)= 0.19072E+00
rms(prec ) = 0.21014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
2.4151 2.0629 2.0629 0.9571 0.9571 0.6734 0.6734 0.8109 0.5915 0.4000
0.3333 0.2824 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37037.70738561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16089335
PAW double counting = 34938.26266599 -34268.80692304
entropy T*S EENTRO = -0.05988554
eigenvalues EBANDS = -2595.63016360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28326635 eV
energy without entropy = -443.22338081 energy(sigma->0) = -443.26330451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1819524E-01 (-0.2991355E-02)
number of electron 325.9999797 magnetization
augmentation part 9.1575687 magnetization
Broyden mixing:
rms(total) = 0.29387E-01 rms(broyden)= 0.22965E-01
rms(prec ) = 0.25290E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
2.5597 2.0897 2.0897 1.0504 0.9940 0.8523 0.8523 0.6730 0.6730 0.4503
0.4005 0.3281 0.2823 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37037.07521936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22745047
PAW double counting = 34996.98930242 -34327.53865515
entropy T*S EENTRO = -0.04024872
eigenvalues EBANDS = -2596.32523288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.26507112 eV
energy without entropy = -443.22482240 energy(sigma->0) = -443.25165488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1344355E-01 (-0.2123440E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1593235 magnetization
Broyden mixing:
rms(total) = 0.11793E-01 rms(broyden)= 0.11493E-01
rms(prec ) = 0.13614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
2.3674 2.3674 1.9017 1.4754 0.9854 0.9854 0.8524 0.8524 0.6718 0.6718
0.5081 0.4001 0.3310 0.2824 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37036.66158089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24392083
PAW double counting = 35017.49730915 -34348.04589808
entropy T*S EENTRO = -0.04178511
eigenvalues EBANDS = -2596.76801266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.27851467 eV
energy without entropy = -443.23672955 energy(sigma->0) = -443.26458630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.3698581E-02 (-0.4335277E-03)
number of electron 325.9999797 magnetization
augmentation part 9.1383303 magnetization
Broyden mixing:
rms(total) = 0.66001E-01 rms(broyden)= 0.65511E-01
rms(prec ) = 0.70920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
2.7388 2.3588 2.3588 1.2166 0.9815 0.9815 0.9333 0.9333 0.6729 0.6729
0.7031 0.4719 0.4002 0.3293 0.2823 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37035.98237068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23944014
PAW double counting = 35019.10136558 -34349.65603541
entropy T*S EENTRO = -0.03147010
eigenvalues EBANDS = -2597.45067488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28221325 eV
energy without entropy = -443.25074314 energy(sigma->0) = -443.27172321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7955862E-04 (-0.1881536E-03)
number of electron 325.9999796 magnetization
augmentation part 9.1325692 magnetization
Broyden mixing:
rms(total) = 0.68401E-01 rms(broyden)= 0.68376E-01
rms(prec ) = 0.75028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0623
3.1370 2.5044 2.5044 1.3198 1.3198 1.0454 0.8356 0.8356 0.6738 0.6738
0.7070 0.7070 0.5003 0.4003 0.3299 0.2823 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37036.06114720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27026875
PAW double counting = 35042.99753049 -34373.56814581
entropy T*S EENTRO = -0.03220545
eigenvalues EBANDS = -2597.38596656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28213369 eV
energy without entropy = -443.24992823 energy(sigma->0) = -443.27139854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4901442E-03 (-0.5097979E-03)
number of electron 325.9999798 magnetization
augmentation part 9.1715315 magnetization
Broyden mixing:
rms(total) = 0.27280E-01 rms(broyden)= 0.25650E-01
rms(prec ) = 0.28690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
3.2710 2.4248 2.4248 1.5054 1.5054 0.9907 0.8835 0.8835 0.6732 0.6732
0.7164 0.7164 0.5213 0.5213 0.4004 0.2823 0.2823 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37036.10855951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25976429
PAW double counting = 35036.82575035 -34367.39375368
entropy T*S EENTRO = -0.04416404
eigenvalues EBANDS = -2597.31919334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28262383 eV
energy without entropy = -443.23845979 energy(sigma->0) = -443.26790249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3474731E-02 (-0.7488526E-04)
number of electron 325.9999798 magnetization
augmentation part 9.1753444 magnetization
Broyden mixing:
rms(total) = 0.34428E-01 rms(broyden)= 0.34312E-01
rms(prec ) = 0.37787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
3.5561 2.4415 2.4415 1.5733 1.5733 0.8577 0.8577 0.9450 0.6726 0.6726
0.8150 0.6648 0.6648 0.6288 0.5193 0.4004 0.3300 0.2823 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37036.06271889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25680528
PAW double counting = 35033.18910731 -34363.75494895
entropy T*S EENTRO = -0.04558442
eigenvalues EBANDS = -2597.36629099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28609856 eV
energy without entropy = -443.24051414 energy(sigma->0) = -443.27090376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4020351E-03 (-0.1504175E-04)
number of electron 325.9999798 magnetization
augmentation part 9.1707867 magnetization
Broyden mixing:
rms(total) = 0.23750E-01 rms(broyden)= 0.23742E-01
rms(prec ) = 0.26062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
4.2179 2.5816 2.0994 2.0994 1.7074 0.9803 0.9803 0.6735 0.6735 0.8856
0.8856 0.8846 0.7421 0.7421 0.6381 0.5273 0.4004 0.3300 0.2823 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37035.95194869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25771791
PAW double counting = 35033.31852259 -34363.88533085
entropy T*S EENTRO = -0.04443086
eigenvalues EBANDS = -2597.47775873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28569653 eV
energy without entropy = -443.24126567 energy(sigma->0) = -443.27088624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7950993E-03 (-0.3085541E-04)
number of electron 325.9999797 magnetization
augmentation part 9.1649512 magnetization
Broyden mixing:
rms(total) = 0.82570E-02 rms(broyden)= 0.80286E-02
rms(prec ) = 0.87969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
4.7312 2.6029 2.3546 1.9059 1.9059 1.4492 1.0031 0.8809 0.8809 0.6735
0.6735 0.8356 0.8356 0.7447 0.7447 0.5936 0.5317 0.4004 0.3300 0.2823
0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37035.73246268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25189117
PAW double counting = 35028.01942099 -34358.58573174
entropy T*S EENTRO = -0.04248913
eigenvalues EBANDS = -2597.69465235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28649163 eV
energy without entropy = -443.24400250 energy(sigma->0) = -443.27232859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.8076946E-03 (-0.8389886E-05)
number of electron 325.9999797 magnetization
augmentation part 9.1617178 magnetization
Broyden mixing:
rms(total) = 0.25704E-02 rms(broyden)= 0.23370E-02
rms(prec ) = 0.25029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
5.6424 2.7015 2.1796 2.1796 1.6178 1.6178 0.9533 0.9533 0.9456 0.9456
0.8790 0.8790 0.6734 0.6734 0.6741 0.6741 0.6618 0.5242 0.4004 0.3300
0.2823 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37035.66838442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25279144
PAW double counting = 35029.19675307 -34359.76296763
entropy T*S EENTRO = -0.04175695
eigenvalues EBANDS = -2597.76126693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28729932 eV
energy without entropy = -443.24554237 energy(sigma->0) = -443.27338034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.2322452E-03 (-0.2380803E-05)
number of electron 325.9999797 magnetization
augmentation part 9.1614410 magnetization
Broyden mixing:
rms(total) = 0.12983E-02 rms(broyden)= 0.12140E-02
rms(prec ) = 0.12961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
5.6431 2.7596 2.1635 2.1635 1.6078 1.6078 0.9821 0.9821 0.9261 0.9261
0.6734 0.6734 0.9618 0.9119 0.9119 0.6901 0.6901 0.6389 0.5253 0.4004
0.2823 0.2823 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37035.62946455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25170118
PAW double counting = 35028.72218612 -34359.28717374
entropy T*S EENTRO = -0.04144986
eigenvalues EBANDS = -2597.80086282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28753157 eV
energy without entropy = -443.24608171 energy(sigma->0) = -443.27371495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.6346330E-04 (-0.1200089E-05)
number of electron 325.9999797 magnetization
augmentation part 9.1622093 magnetization
Broyden mixing:
rms(total) = 0.20451E-02 rms(broyden)= 0.20374E-02
rms(prec ) = 0.22053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
6.4370 2.6646 2.1796 2.1796 1.9833 1.4753 1.4753 1.1060 1.1060 0.9682
0.9682 0.6734 0.6734 0.9042 0.9042 0.7095 0.7095 0.7136 0.7136 0.5243
0.4004 0.2823 0.2823 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37035.60626314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25083854
PAW double counting = 35027.31557930 -34357.87991342
entropy T*S EENTRO = -0.04174922
eigenvalues EBANDS = -2597.82361919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28759503 eV
energy without entropy = -443.24584581 energy(sigma->0) = -443.27367863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.6013281E-04 (-0.6094979E-06)
number of electron 325.9999797 magnetization
augmentation part 9.1626385 magnetization
Broyden mixing:
rms(total) = 0.26666E-02 rms(broyden)= 0.26643E-02
rms(prec ) = 0.29102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
6.9639 3.1143 2.2955 2.2955 2.3012 1.5898 1.5898 1.0840 1.0840 0.9244
0.9244 0.6734 0.6734 0.9092 0.9092 0.8114 0.8114 0.7062 0.7062 0.6813
0.5244 0.2823 0.2823 0.3300 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37035.58037095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25033441
PAW double counting = 35026.89347469 -34357.45786512
entropy T*S EENTRO = -0.04175217
eigenvalues EBANDS = -2597.84900812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28765516 eV
energy without entropy = -443.24590299 energy(sigma->0) = -443.27373777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4281466E-04 (-0.1771811E-05)
number of electron 325.9999797 magnetization
augmentation part 9.1606993 magnetization
Broyden mixing:
rms(total) = 0.28533E-02 rms(broyden)= 0.27906E-02
rms(prec ) = 0.30264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
6.9070 3.1444 2.2613 2.2144 2.2144 1.6348 1.6348 1.1331 1.1331 0.8968
0.8968 0.6734 0.6734 0.8681 0.8681 0.8984 0.8984 0.6907 0.6907 0.7149
0.6744 0.5244 0.2823 0.2823 0.4004 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37035.53767181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24979557
PAW double counting = 35026.72798522 -34357.29234279
entropy T*S EENTRO = -0.04093290
eigenvalues EBANDS = -2597.89206336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28769798 eV
energy without entropy = -443.24676507 energy(sigma->0) = -443.27405368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6118040E-05 (-0.6147794E-06)
number of electron 325.9999797 magnetization
augmentation part 9.1606993 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22348.61565789
-Hartree energ DENC = -37035.54081710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24954656
PAW double counting = 35026.49348710 -34357.05773254
entropy T*S EENTRO = -0.04129432
eigenvalues EBANDS = -2597.88842590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28770410 eV
energy without entropy = -443.24640977 energy(sigma->0) = -443.27393932
--------------------------------------------------------------------------------------------------------
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 -89.8320 2 -89.8651 3 -89.8321 4 -89.8356 5 -89.9651
6 -89.9655 7 -89.6940 8 -90.1730 9 -89.7069 10 -90.1653
11 -90.2813 12 -89.8048 13 -89.8415 14 -89.8116 15 -89.8879
16 -89.9745 17 -89.9602 18 -89.8227 19 -90.1606 20 -89.8116
21 -90.1694 22 -89.8309 23 -89.8710 24 -89.8316 25 -89.8268
26 -90.0663 27 -89.9755 28 -89.6823 29 -90.1746 30 -89.7018
31 -90.1675 32 -89.8063 33 -89.8426 34 -89.8103 35 -89.8850
36 -89.9619 37 -90.1102 38 -89.8464 39 -90.1604 40 -89.8543
41 -90.1710 42 -90.2367 43 -76.6980 44 -76.7881 45 -76.9450
46 -76.9488 47 -76.7217 48 -76.7021 49 -76.9478 50 -76.9454
51 -76.5258 52 -76.7917 53 -76.9424 54 -76.9472 55 -76.7430
56 -76.5870 57 -76.9484 58 -76.9425 59 -39.9898 60 -40.2481
61 -40.2810 62 -39.9106 63 -40.1830 64 -40.2774 65 -40.2505
66 -40.3404 67 -39.9459 68 -40.2554 69 -40.2768 70 -39.8867
71 -40.2792 72 -40.2470 73 -36.7736 74 -67.8698 75 -80.6534
76 -80.4833 77 -80.3519 78 -80.5471 79 -78.5017 80 -78.3510
E-fermi : -0.8747 XC(G=0): -5.5498 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0151 2.00000
2 -24.9634 2.00000
3 -24.3934 2.00000
4 -24.3757 2.00000
5 -21.9973 2.00000
6 -21.6857 2.00000
7 -21.6424 2.00000
8 -21.5799 2.00000
9 -21.1547 2.00000
10 -21.1545 2.00000
11 -21.1516 2.00000
12 -21.1479 2.00000
13 -21.0185 2.00000
14 -20.9559 2.00000
15 -20.9541 2.00000
16 -20.8084 2.00000
17 -20.7670 2.00000
18 -20.7150 2.00000
19 -20.6538 2.00000
20 -20.6079 2.00000
21 -20.4765 2.00000
22 -20.4158 2.00000
23 -15.5546 2.00000
24 -12.3495 2.00000
25 -11.6721 2.00000
26 -11.3531 2.00000
27 -11.2765 2.00000
28 -10.9476 2.00000
29 -10.9229 2.00000
30 -10.7233 2.00000
31 -10.6028 2.00000
32 -10.4688 2.00000
33 -10.4216 2.00000
34 -10.3223 2.00000
35 -10.2888 2.00000
36 -10.2125 2.00000
37 -10.1823 2.00000
38 -10.0804 2.00000
39 -10.0332 2.00000
40 -10.0171 2.00000
41 -9.6917 2.00000
42 -9.6693 2.00000
43 -9.6190 2.00000
44 -9.6089 2.00000
45 -9.5081 2.00000
46 -9.4123 2.00000
47 -9.3174 2.00000
48 -9.1338 2.00000
49 -9.0707 2.00000
50 -8.8446 2.00000
51 -8.8367 2.00000
52 -8.6785 2.00000
53 -8.6531 2.00000
54 -8.4659 2.00000
55 -8.3022 2.00000
56 -8.0911 2.00000
57 -7.9730 2.00000
58 -7.9255 2.00000
59 -7.7928 2.00000
60 -7.7719 2.00000
61 -7.6738 2.00000
62 -7.6155 2.00000
63 -7.5716 2.00000
64 -7.4710 2.00000
65 -7.1232 2.00000
66 -7.0347 2.00000
67 -6.9882 2.00000
68 -6.9199 2.00000
69 -6.8773 2.00000
70 -6.8622 2.00000
71 -6.8291 2.00000
72 -6.8040 2.00000
73 -6.7341 2.00000
74 -6.6589 2.00000
75 -6.5719 2.00000
76 -6.5420 2.00000
77 -6.4552 2.00000
78 -6.3210 2.00000
79 -6.2653 2.00000
80 -6.2091 2.00000
81 -5.9241 2.00000
82 -5.8205 2.00000
83 -5.7352 2.00000
84 -5.6959 2.00000
85 -5.6703 2.00000
86 -5.6438 2.00000
87 -5.5940 2.00000
88 -5.5584 2.00000
89 -5.5236 2.00000
90 -5.4619 2.00000
91 -5.3131 2.00000
92 -5.2757 2.00000
93 -5.1342 2.00000
94 -5.0971 2.00000
95 -5.0065 2.00000
96 -4.9758 2.00000
97 -4.9733 2.00000
98 -4.9469 2.00000
99 -4.8875 2.00000
100 -4.7805 2.00000
101 -4.7787 2.00000
102 -4.7483 2.00000
103 -4.6849 2.00000
104 -4.6819 2.00000
105 -4.6304 2.00000
106 -4.6214 2.00000
107 -4.6071 2.00000
108 -4.5625 2.00000
109 -4.4990 2.00000
110 -4.4749 2.00000
111 -4.4469 2.00000
112 -4.4190 2.00000
113 -4.4120 2.00000
114 -4.3785 2.00000
115 -4.3551 2.00000
116 -4.2596 2.00000
117 -4.1929 2.00000
118 -4.1638 2.00000
119 -4.1063 2.00000
120 -4.1008 2.00000
121 -4.0568 2.00000
122 -4.0401 2.00000
123 -4.0160 2.00000
124 -3.7702 2.00000
125 -3.7140 2.00000
126 -3.7040 2.00000
127 -3.6880 2.00000
128 -3.6090 2.00000
129 -3.5238 2.00000
130 -3.4928 2.00000
131 -3.4642 2.00000
132 -3.4478 2.00000
133 -3.4373 2.00000
134 -3.1840 2.00000
135 -3.1443 2.00000
136 -2.6861 2.00000
137 -2.6302 2.00000
138 -2.6116 2.00000
139 -2.5445 2.00000
140 -2.4504 2.00000
141 -2.4328 2.00000
142 -2.3287 2.00000
143 -2.3180 2.00000
144 -2.3043 2.00000
145 -2.2993 2.00000
146 -2.2849 2.00000
147 -2.2300 2.00000
148 -2.2227 2.00000
149 -2.2078 2.00000
150 -2.1478 2.00000
151 -2.0827 2.00000
152 -2.0364 2.00000
153 -1.9521 2.00000
154 -1.9332 2.00000
155 -1.8000 2.00000
156 -1.7333 2.00000
157 -1.6326 2.00000
158 -1.6226 2.00000
159 -1.4288 2.00064
160 -1.1743 2.05546
161 -1.0303 1.96833
162 -0.9472 1.57128
163 -0.8429 0.73440
164 -0.6384 -0.07031
165 0.3167 -0.00000
166 0.6456 -0.00000
167 0.6538 -0.00000
168 0.7164 -0.00000
169 0.7200 -0.00000
170 0.7226 -0.00000
171 0.8954 -0.00000
172 0.9228 -0.00000
173 0.9701 -0.00000
174 1.0054 -0.00000
175 1.0702 -0.00000
176 1.2220 -0.00000
177 1.2405 -0.00000
178 1.3840 -0.00000
179 1.5577 -0.00000
180 1.6092 -0.00000
181 1.7166 -0.00000
182 1.7207 -0.00000
183 2.0815 -0.00000
184 2.0913 -0.00000
185 2.1552 -0.00000
186 2.2346 -0.00000
187 2.2553 -0.00000
188 2.2868 -0.00000
189 2.4132 -0.00000
190 2.4467 -0.00000
191 2.4733 -0.00000
192 2.4952 -0.00000
193 2.5370 -0.00000
194 2.5575 -0.00000
195 2.5787 -0.00000
196 2.8207 -0.00000
197 2.8288 -0.00000
198 2.9019 -0.00000
199 2.9997 -0.00000
200 3.1746 -0.00000
201 3.1973 -0.00000
202 3.2010 -0.00000
203 3.2124 -0.00000
204 3.2192 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0126 2.00000
2 -24.9645 2.00000
3 -24.3935 2.00000
4 -24.3747 2.00000
5 -21.9970 2.00000
6 -21.5284 2.00000
7 -21.5269 2.00000
8 -21.4954 2.00000
9 -21.4938 2.00000
10 -21.4133 2.00000
11 -21.3974 2.00000
12 -20.9527 2.00000
13 -20.8356 2.00000
14 -20.8336 2.00000
15 -20.8146 2.00000
16 -20.7954 2.00000
17 -20.7931 2.00000
18 -20.7650 2.00000
19 -20.6179 2.00000
20 -20.5814 2.00000
21 -20.5620 2.00000
22 -20.4755 2.00000
23 -15.5540 2.00000
24 -11.8220 2.00000
25 -11.8157 2.00000
26 -11.2043 2.00000
27 -11.1852 2.00000
28 -10.9736 2.00000
29 -10.9321 2.00000
30 -10.8173 2.00000
31 -10.8102 2.00000
32 -10.7292 2.00000
33 -10.6436 2.00000
34 -10.5531 2.00000
35 -10.5204 2.00000
36 -10.3308 2.00000
37 -10.2908 2.00000
38 -10.2882 2.00000
39 -10.2556 2.00000
40 -9.7452 2.00000
41 -9.7041 2.00000
42 -9.6682 2.00000
43 -9.5811 2.00000
44 -9.5638 2.00000
45 -9.4771 2.00000
46 -9.4090 2.00000
47 -9.3694 2.00000
48 -9.3661 2.00000
49 -9.3316 2.00000
50 -8.6691 2.00000
51 -8.6595 2.00000
52 -8.6073 2.00000
53 -8.4466 2.00000
54 -8.4337 2.00000
55 -8.3609 2.00000
56 -8.2389 2.00000
57 -8.0516 2.00000
58 -7.8477 2.00000
59 -7.7543 2.00000
60 -7.5266 2.00000
61 -7.5162 2.00000
62 -7.4595 2.00000
63 -7.4278 2.00000
64 -7.3241 2.00000
65 -7.2620 2.00000
66 -6.9433 2.00000
67 -6.8591 2.00000
68 -6.8547 2.00000
69 -6.7716 2.00000
70 -6.6555 2.00000
71 -6.6513 2.00000
72 -6.5828 2.00000
73 -6.4540 2.00000
74 -6.4186 2.00000
75 -6.3431 2.00000
76 -6.0530 2.00000
77 -6.0215 2.00000
78 -5.9418 2.00000
79 -5.9084 2.00000
80 -5.8568 2.00000
81 -5.8179 2.00000
82 -5.7942 2.00000
83 -5.6359 2.00000
84 -5.5995 2.00000
85 -5.5544 2.00000
86 -5.5163 2.00000
87 -5.4616 2.00000
88 -5.4304 2.00000
89 -5.3994 2.00000
90 -5.3590 2.00000
91 -5.3471 2.00000
92 -5.3259 2.00000
93 -5.2546 2.00000
94 -5.1788 2.00000
95 -5.1478 2.00000
96 -5.1069 2.00000
97 -5.0218 2.00000
98 -4.9886 2.00000
99 -4.9712 2.00000
100 -4.9467 2.00000
101 -4.8804 2.00000
102 -4.8660 2.00000
103 -4.8390 2.00000
104 -4.7787 2.00000
105 -4.7149 2.00000
106 -4.6559 2.00000
107 -4.6139 2.00000
108 -4.5897 2.00000
109 -4.5474 2.00000
110 -4.5098 2.00000
111 -4.4749 2.00000
112 -4.4359 2.00000
113 -4.4073 2.00000
114 -4.3903 2.00000
115 -4.3179 2.00000
116 -4.2900 2.00000
117 -4.2682 2.00000
118 -4.2194 2.00000
119 -4.2006 2.00000
120 -4.1469 2.00000
121 -4.0510 2.00000
122 -4.0436 2.00000
123 -3.9589 2.00000
124 -3.9163 2.00000
125 -3.8955 2.00000
126 -3.8736 2.00000
127 -3.8128 2.00000
128 -3.8023 2.00000
129 -3.6676 2.00000
130 -3.6381 2.00000
131 -3.4268 2.00000
132 -3.4050 2.00000
133 -3.3416 2.00000
134 -3.3228 2.00000
135 -3.2471 2.00000
136 -3.2370 2.00000
137 -3.0828 2.00000
138 -3.0722 2.00000
139 -3.0631 2.00000
140 -3.0135 2.00000
141 -2.8921 2.00000
142 -2.8605 2.00000
143 -2.6864 2.00000
144 -2.6428 2.00000
145 -2.6226 2.00000
146 -2.4338 2.00000
147 -2.3272 2.00000
148 -2.3139 2.00000
149 -2.3088 2.00000
150 -2.2095 2.00000
151 -2.1943 2.00000
152 -2.1557 2.00000
153 -2.1290 2.00000
154 -2.0242 2.00000
155 -2.0194 2.00000
156 -1.9068 2.00000
157 -1.8780 2.00000
158 -1.8385 2.00000
159 -1.8185 2.00000
160 -1.6869 2.00000
161 -1.6753 2.00000
162 -1.6203 2.00000
163 -1.0324 1.97411
164 -0.8416 0.72434
165 0.3924 -0.00000
166 0.3991 -0.00000
167 0.8593 -0.00000
168 0.8615 -0.00000
169 1.5657 -0.00000
170 1.5841 -0.00000
171 1.6266 -0.00000
172 1.6357 -0.00000
173 1.6523 -0.00000
174 1.6697 -0.00000
175 1.8086 -0.00000
176 1.8158 -0.00000
177 2.0001 -0.00000
178 2.0144 -0.00000
179 2.2129 -0.00000
180 2.2280 -0.00000
181 2.2757 -0.00000
182 2.2800 -0.00000
183 2.3754 -0.00000
184 2.3865 -0.00000
185 2.4025 -0.00000
186 2.4132 -0.00000
187 2.4171 -0.00000
188 2.4303 -0.00000
189 2.6140 -0.00000
190 2.6266 -0.00000
191 2.6565 -0.00000
192 2.6833 -0.00000
193 2.8313 -0.00000
194 2.8474 -0.00000
195 3.3462 -0.00000
196 3.3490 -0.00000
197 3.4370 -0.00000
198 3.4404 -0.00000
199 3.5110 -0.00000
200 3.5132 -0.00000
201 3.5341 -0.00000
202 3.5443 -0.00000
203 3.6290 -0.00000
204 3.6620 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0146 2.00000
2 -24.9627 2.00000
3 -24.3929 2.00000
4 -24.3756 2.00000
5 -21.9969 2.00000
6 -21.6687 2.00000
7 -21.6603 2.00000
8 -21.5795 2.00000
9 -21.1543 2.00000
10 -21.1539 2.00000
11 -21.1521 2.00000
12 -21.1480 2.00000
13 -21.0184 2.00000
14 -20.9582 2.00000
15 -20.9541 2.00000
16 -20.8068 2.00000
17 -20.7674 2.00000
18 -20.6928 2.00000
19 -20.6743 2.00000
20 -20.6039 2.00000
21 -20.4759 2.00000
22 -20.4179 2.00000
23 -15.5546 2.00000
24 -12.0991 2.00000
25 -12.0710 2.00000
26 -11.4570 2.00000
27 -11.4284 2.00000
28 -10.8306 2.00000
29 -10.7779 2.00000
30 -10.4529 2.00000
31 -10.4126 2.00000
32 -10.3204 2.00000
33 -10.3193 2.00000
34 -10.2646 2.00000
35 -10.2045 2.00000
36 -10.1647 2.00000
37 -10.1530 2.00000
38 -10.1261 2.00000
39 -10.0850 2.00000
40 -10.0418 2.00000
41 -10.0244 2.00000
42 -9.7157 2.00000
43 -9.6956 2.00000
44 -9.6371 2.00000
45 -9.6318 2.00000
46 -9.4345 2.00000
47 -9.3265 2.00000
48 -9.2733 2.00000
49 -9.2373 2.00000
50 -8.8007 2.00000
51 -8.7816 2.00000
52 -8.7517 2.00000
53 -8.7314 2.00000
54 -8.3186 2.00000
55 -8.2638 2.00000
56 -8.2450 2.00000
57 -8.2408 2.00000
58 -7.9173 2.00000
59 -7.8450 2.00000
60 -7.7020 2.00000
61 -7.7000 2.00000
62 -7.5091 2.00000
63 -7.4504 2.00000
64 -7.0419 2.00000
65 -6.9760 2.00000
66 -6.8902 2.00000
67 -6.8569 2.00000
68 -6.8357 2.00000
69 -6.8298 2.00000
70 -6.8245 2.00000
71 -6.8144 2.00000
72 -6.7703 2.00000
73 -6.7454 2.00000
74 -6.6506 2.00000
75 -6.6249 2.00000
76 -6.5542 2.00000
77 -6.5250 2.00000
78 -6.3024 2.00000
79 -6.2707 2.00000
80 -6.1692 2.00000
81 -6.1289 2.00000
82 -5.9651 2.00000
83 -5.8406 2.00000
84 -5.6499 2.00000
85 -5.5999 2.00000
86 -5.5397 2.00000
87 -5.5038 2.00000
88 -5.4809 2.00000
89 -5.4130 2.00000
90 -5.4005 2.00000
91 -5.3982 2.00000
92 -5.3871 2.00000
93 -5.3743 2.00000
94 -5.3285 2.00000
95 -5.2537 2.00000
96 -5.2144 2.00000
97 -5.1058 2.00000
98 -4.9643 2.00000
99 -4.9053 2.00000
100 -4.8886 2.00000
101 -4.8628 2.00000
102 -4.7867 2.00000
103 -4.7666 2.00000
104 -4.7592 2.00000
105 -4.6031 2.00000
106 -4.5924 2.00000
107 -4.5585 2.00000
108 -4.5436 2.00000
109 -4.5299 2.00000
110 -4.4984 2.00000
111 -4.4668 2.00000
112 -4.4421 2.00000
113 -4.4004 2.00000
114 -4.3294 2.00000
115 -4.3109 2.00000
116 -4.2958 2.00000
117 -4.2681 2.00000
118 -4.2160 2.00000
119 -4.1465 2.00000
120 -4.0905 2.00000
121 -4.0225 2.00000
122 -3.9531 2.00000
123 -3.6355 2.00000
124 -3.6144 2.00000
125 -3.5722 2.00000
126 -3.5551 2.00000
127 -3.4501 2.00000
128 -3.4229 2.00000
129 -3.4160 2.00000
130 -3.4102 2.00000
131 -3.3910 2.00000
132 -3.3629 2.00000
133 -3.1372 2.00000
134 -3.1300 2.00000
135 -2.9634 2.00000
136 -2.9375 2.00000
137 -2.8096 2.00000
138 -2.7580 2.00000
139 -2.6927 2.00000
140 -2.6770 2.00000
141 -2.6675 2.00000
142 -2.6397 2.00000
143 -2.6130 2.00000
144 -2.4266 2.00000
145 -2.3231 2.00000
146 -2.2630 2.00000
147 -2.2134 2.00000
148 -2.1823 2.00000
149 -2.1628 2.00000
150 -2.0530 2.00000
151 -2.0257 2.00000
152 -1.9668 2.00000
153 -1.9602 2.00000
154 -1.6474 2.00000
155 -1.6352 2.00000
156 -1.6221 2.00000
157 -1.5841 2.00001
158 -1.5553 2.00002
159 -1.2407 2.02660
160 -1.2300 2.03069
161 -1.0680 2.04257
162 -1.0314 1.97138
163 -0.9433 1.54419
164 -0.8417 0.72464
165 0.3663 -0.00000
166 0.4214 -0.00000
167 0.9726 -0.00000
168 0.9812 -0.00000
169 1.0027 -0.00000
170 1.0052 -0.00000
171 1.0728 -0.00000
172 1.0908 -0.00000
173 1.1007 -0.00000
174 1.1092 -0.00000
175 1.1255 -0.00000
176 1.1408 -0.00000
177 1.1825 -0.00000
178 1.2315 -0.00000
179 1.5243 -0.00000
180 1.5363 -0.00000
181 1.6660 -0.00000
182 1.7209 -0.00000
183 1.7705 -0.00000
184 1.8253 -0.00000
185 1.8608 -0.00000
186 1.8929 -0.00000
187 1.9982 -0.00000
188 2.0117 -0.00000
189 2.1079 -0.00000
190 2.1336 -0.00000
191 2.3751 -0.00000
192 2.4879 -0.00000
193 2.4894 -0.00000
194 2.5042 -0.00000
195 2.5559 -0.00000
196 2.5719 -0.00000
197 2.6207 -0.00000
198 2.6699 -0.00000
199 2.8984 -0.00000
200 2.9789 -0.00000
201 3.0894 -0.00000
202 3.1584 -0.00000
203 3.1735 -0.00000
204 3.1986 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0127 2.00000
2 -24.9649 2.00000
3 -24.3938 2.00000
4 -24.3747 2.00000
5 -21.9972 2.00000
6 -21.5152 2.00000
7 -21.5135 2.00000
8 -21.5103 2.00000
9 -21.5085 2.00000
10 -21.4135 2.00000
11 -21.3975 2.00000
12 -20.9550 2.00000
13 -20.8219 2.00000
14 -20.8199 2.00000
15 -20.8153 2.00000
16 -20.8082 2.00000
17 -20.8053 2.00000
18 -20.7636 2.00000
19 -20.6089 2.00000
20 -20.5821 2.00000
21 -20.5690 2.00000
22 -20.4758 2.00000
23 -15.5540 2.00000
24 -11.5896 2.00000
25 -11.5834 2.00000
26 -11.5695 2.00000
27 -11.5562 2.00000
28 -11.0398 2.00000
29 -11.0275 2.00000
30 -11.0065 2.00000
31 -10.9911 2.00000
32 -10.5541 2.00000
33 -10.4863 2.00000
34 -10.4491 2.00000
35 -10.4173 2.00000
36 -10.0826 2.00000
37 -9.9537 2.00000
38 -9.8543 2.00000
39 -9.8489 2.00000
40 -9.8259 2.00000
41 -9.8245 2.00000
42 -9.8036 2.00000
43 -9.7995 2.00000
44 -9.5051 2.00000
45 -9.4616 2.00000
46 -9.4534 2.00000
47 -9.4102 2.00000
48 -9.3667 2.00000
49 -9.3454 2.00000
50 -9.3170 2.00000
51 -9.2525 2.00000
52 -8.5575 2.00000
53 -8.2383 2.00000
54 -8.2114 2.00000
55 -8.1995 2.00000
56 -8.1948 2.00000
57 -8.1840 2.00000
58 -8.1421 2.00000
59 -7.9388 2.00000
60 -7.6596 2.00000
61 -7.5319 2.00000
62 -7.0502 2.00000
63 -7.0181 2.00000
64 -6.9762 2.00000
65 -6.9583 2.00000
66 -6.8901 2.00000
67 -6.8335 2.00000
68 -6.8305 2.00000
69 -6.7815 2.00000
70 -6.7619 2.00000
71 -6.7464 2.00000
72 -6.6037 2.00000
73 -6.5556 2.00000
74 -6.4813 2.00000
75 -6.4440 2.00000
76 -6.4261 2.00000
77 -6.2990 2.00000
78 -6.0664 2.00000
79 -5.9972 2.00000
80 -5.8872 2.00000
81 -5.7869 2.00000
82 -5.6888 2.00000
83 -5.6319 2.00000
84 -5.5862 2.00000
85 -5.5721 2.00000
86 -5.5547 2.00000
87 -5.5120 2.00000
88 -5.4872 2.00000
89 -5.3803 2.00000
90 -5.3264 2.00000
91 -5.2876 2.00000
92 -5.2193 2.00000
93 -5.1684 2.00000
94 -5.1504 2.00000
95 -5.1305 2.00000
96 -5.0962 2.00000
97 -5.0827 2.00000
98 -5.0591 2.00000
99 -5.0159 2.00000
100 -4.9811 2.00000
101 -4.9370 2.00000
102 -4.9184 2.00000
103 -4.8132 2.00000
104 -4.7956 2.00000
105 -4.6224 2.00000
106 -4.6139 2.00000
107 -4.5220 2.00000
108 -4.4875 2.00000
109 -4.3808 2.00000
110 -4.3215 2.00000
111 -4.3194 2.00000
112 -4.3108 2.00000
113 -4.3013 2.00000
114 -4.2452 2.00000
115 -4.2107 2.00000
116 -4.1657 2.00000
117 -4.1330 2.00000
118 -4.1097 2.00000
119 -4.0682 2.00000
120 -4.0516 2.00000
121 -4.0423 2.00000
122 -4.0281 2.00000
123 -3.9962 2.00000
124 -3.9813 2.00000
125 -3.9702 2.00000
126 -3.9487 2.00000
127 -3.8452 2.00000
128 -3.8230 2.00000
129 -3.7769 2.00000
130 -3.7561 2.00000
131 -3.6277 2.00000
132 -3.6057 2.00000
133 -3.5639 2.00000
134 -3.5254 2.00000
135 -3.2877 2.00000
136 -3.2473 2.00000
137 -3.2349 2.00000
138 -3.2220 2.00000
139 -2.9304 2.00000
140 -2.9231 2.00000
141 -2.8677 2.00000
142 -2.8610 2.00000
143 -2.6841 2.00000
144 -2.5303 2.00000
145 -2.4779 2.00000
146 -2.4476 2.00000
147 -2.4360 2.00000
148 -2.4253 2.00000
149 -2.3965 2.00000
150 -2.3880 2.00000
151 -2.3584 2.00000
152 -2.3526 2.00000
153 -2.2878 2.00000
154 -1.9259 2.00000
155 -1.8828 2.00000
156 -1.8146 2.00000
157 -1.8083 2.00000
158 -1.7295 2.00000
159 -1.7119 2.00000
160 -1.6851 2.00000
161 -1.6603 2.00000
162 -1.6205 2.00000
163 -1.0322 1.97363
164 -0.8421 0.72803
165 1.1605 -0.00000
166 1.1634 -0.00000
167 1.1754 -0.00000
168 1.1779 -0.00000
169 1.2585 -0.00000
170 1.2619 -0.00000
171 1.2825 -0.00000
172 1.2994 -0.00000
173 1.3411 -0.00000
174 1.3551 -0.00000
175 1.3980 -0.00000
176 1.4019 -0.00000
177 1.7831 -0.00000
178 1.7868 -0.00000
179 1.8037 -0.00000
180 1.8139 -0.00000
181 2.1507 -0.00000
182 2.1522 -0.00000
183 2.1679 -0.00000
184 2.1745 -0.00000
185 2.6845 -0.00000
186 2.6875 -0.00000
187 2.7252 -0.00000
188 2.7327 -0.00000
189 2.7763 -0.00000
190 2.7956 -0.00000
191 2.8775 -0.00000
192 2.9374 -0.00000
193 3.1507 -0.00000
194 3.1544 -0.00000
195 3.1666 -0.00000
196 3.1740 -0.00000
197 3.3398 -0.00000
198 3.3539 -0.00000
199 3.3589 -0.00000
200 3.3819 -0.00000
201 3.7699 -0.00000
202 3.7736 -0.00000
203 3.8075 -0.00000
204 3.8244 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.192 26.781 0.001 0.001 0.000 0.003 0.002 0.000
26.781 37.375 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.295 -0.000 -0.000 8.010 -0.001 -0.000
0.001 0.002 -0.000 4.295 -0.000 -0.001 8.010 -0.000
0.000 0.000 -0.000 -0.000 4.296 -0.000 -0.000 8.010
0.003 0.004 8.010 -0.001 -0.000 14.946 -0.001 -0.000
0.002 0.003 -0.001 8.010 -0.000 -0.001 14.947 -0.000
0.000 0.000 -0.000 -0.000 8.010 -0.000 -0.000 14.947
total augmentation occupancy for first ion, spin component: 1
5.540 -2.068 -0.003 0.021 -0.003 0.004 -0.005 0.001
-2.068 0.886 -0.015 -0.028 0.002 0.002 0.006 -0.001
-0.003 -0.015 2.986 0.005 0.008 -0.667 0.003 -0.003
0.021 -0.028 0.005 2.900 0.005 0.003 -0.650 -0.002
-0.003 0.002 0.008 0.005 2.867 -0.003 -0.001 -0.637
0.004 0.002 -0.667 0.003 -0.003 0.158 -0.002 0.001
-0.005 0.006 0.003 -0.650 -0.001 -0.002 0.153 0.000
0.001 -0.001 -0.003 -0.002 -0.637 0.001 0.000 0.150
------------------------ 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 28226.82992-33642.66710 27764.38709 70.19855 -63.71003 -67.51079
Hartree 32669.73570-27366.41744 31732.32867 56.97786 -56.44776 -46.65697
E(xc) -1327.79370 -1329.22485 -1327.24793 0.14557 -0.08246 -0.16359
Local -65152.89985 56739.43183-63725.23934 -142.42962 126.36230 100.64416
n-local 894.19934 912.83968 911.22045 -3.60545 2.27070 2.07896
augment -24.17320 -19.91243 -25.26952 2.21550 -1.80323 3.23704
Kinetic 4565.92002 4543.12906 4507.44993 18.14186 -9.36654 5.97760
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6251160 -18.2646134 -17.8140053 1.6442684 -2.7770210 -2.3935844
in kB -2.7614582 -13.9132006 -13.5699467 1.2525333 -2.1154157 -1.8233302
external PRESSURE = -10.0815352 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.268E+00 0.141E+03 0.264E+01 0.240E+00 -.141E+03 -.312E+01 0.273E-01 0.549E+00 0.467E+00 -.262E-06 -.556E-03 -.210E-04
0.270E-02 0.816E+02 -.234E+01 -.164E-01 -.818E+02 0.202E+01 0.948E-02 0.244E+00 0.339E+00 0.442E-05 -.783E-03 -.472E-04
-.223E+00 0.141E+03 -.229E+01 0.190E+00 -.141E+03 0.280E+01 0.360E-01 0.488E+00 -.495E+00 -.990E-06 -.507E-03 -.792E-04
0.363E+00 0.869E+02 -.968E+00 -.389E+00 -.864E+02 0.877E+00 0.223E-01 -.424E+00 0.801E-01 -.243E-06 -.797E-03 0.118E-03
0.209E+01 -.342E+02 0.539E+02 -.118E+01 0.349E+02 -.556E+02 -.884E+00 -.814E+00 0.159E+01 0.261E-04 0.101E-03 0.237E-03
0.113E+02 -.414E+02 -.330E+02 -.114E+02 0.403E+02 0.348E+02 0.169E+00 0.107E+01 -.182E+01 -.311E-04 0.482E-04 -.353E-04
-.573E+00 0.278E+02 0.420E+00 0.584E+00 -.270E+02 -.120E+01 -.118E-01 -.786E+00 0.759E+00 -.465E-05 -.940E-03 0.736E-04
-.276E+01 0.209E+03 0.519E+02 0.277E+01 -.208E+03 -.534E+02 -.273E-02 -.107E+01 0.150E+01 -.792E-05 -.368E-03 -.159E-05
0.174E+01 0.273E+02 -.943E+00 -.164E+01 -.266E+02 0.166E+01 -.960E-01 -.688E+00 -.700E+00 -.610E-05 -.920E-03 -.639E-04
-.282E+01 0.210E+03 -.503E+02 0.283E+01 -.209E+03 0.518E+02 -.604E-02 -.128E+01 -.147E+01 -.397E-05 -.570E-03 -.396E-03
-.389E+02 -.326E+03 0.290E+02 0.398E+02 0.329E+03 -.257E+02 -.155E+01 -.178E+01 -.247E+01 -.461E-03 0.296E-02 -.820E-03
-.324E+00 0.140E+03 0.305E+01 0.303E+00 -.140E+03 -.338E+01 0.262E-01 0.240E+00 0.322E+00 0.307E-05 -.341E-03 0.800E-04
-.416E+00 0.866E+02 0.111E+01 0.394E+00 -.862E+02 -.102E+01 0.155E-01 -.437E+00 -.802E-01 -.614E-06 -.829E-03 -.111E-03
-.150E+00 0.139E+03 -.355E+01 0.129E+00 -.139E+03 0.384E+01 0.264E-01 0.350E+00 -.259E+00 -.149E-05 -.389E-03 0.238E-04
0.207E+00 0.807E+02 0.234E+01 -.207E+00 -.810E+02 -.200E+01 -.279E-02 0.288E+00 -.367E+00 -.387E-05 -.822E-03 0.322E-04
-.274E+01 -.386E+02 0.346E+02 0.298E+01 0.377E+02 -.362E+02 -.271E+00 0.903E+00 0.160E+01 -.115E-04 -.259E-03 -.320E-04
0.888E+01 -.110E+02 -.501E+02 -.944E+01 0.132E+02 0.514E+02 0.337E+00 -.402E+01 -.266E+00 -.113E-03 -.220E-03 -.267E-03
0.111E+00 0.233E+02 0.191E+01 0.312E-01 -.225E+02 -.234E+01 -.148E+00 -.783E+00 0.399E+00 0.141E-04 -.762E-03 0.116E-03
-.275E+01 0.211E+03 0.506E+02 0.276E+01 -.210E+03 -.520E+02 -.994E-02 -.133E+01 0.148E+01 -.554E-05 -.755E-03 0.249E-03
0.164E+01 0.236E+02 -.157E+01 -.179E+01 -.227E+02 0.209E+01 0.126E+00 -.928E+00 -.475E+00 -.205E-04 -.814E-03 -.140E-03
-.278E+01 0.209E+03 -.522E+02 0.278E+01 -.208E+03 0.537E+02 0.600E-02 -.108E+01 -.155E+01 -.107E-04 -.556E-03 0.135E-03
-.154E+00 0.141E+03 0.259E+01 0.145E+00 -.141E+03 -.309E+01 0.990E-02 0.536E+00 0.484E+00 -.856E-06 -.557E-03 -.170E-04
0.865E-01 0.831E+02 -.192E+01 -.583E-01 -.833E+02 0.163E+01 -.266E-01 0.237E+00 0.294E+00 -.435E-05 -.793E-03 -.476E-04
-.280E+00 0.141E+03 -.235E+01 0.251E+00 -.141E+03 0.284E+01 0.287E-01 0.489E+00 -.476E+00 0.135E-06 -.508E-03 -.761E-04
-.356E+00 0.869E+02 -.713E+00 0.375E+00 -.864E+02 0.642E+00 -.213E-01 -.482E+00 0.601E-01 -.110E-05 -.795E-03 0.108E-03
-.422E+01 -.526E+01 0.551E+02 0.443E+01 0.506E+01 -.574E+02 -.206E+00 0.999E-01 0.213E+01 -.180E-04 -.117E-03 0.858E-04
-.669E+01 -.481E+02 -.392E+02 0.655E+01 0.469E+02 0.409E+02 0.167E+00 0.985E+00 -.178E+01 0.396E-04 0.108E-03 -.504E-04
0.434E+00 0.298E+02 0.401E+00 -.489E+00 -.288E+02 -.132E+01 0.622E-01 -.930E+00 0.896E+00 0.589E-05 -.951E-03 0.780E-04
-.289E+01 0.209E+03 0.518E+02 0.287E+01 -.208E+03 -.533E+02 0.191E-01 -.110E+01 0.150E+01 -.395E-05 -.310E-03 -.561E-04
-.742E+00 0.267E+02 -.244E+01 0.867E+00 -.261E+02 0.316E+01 -.128E+00 -.632E+00 -.690E+00 0.290E-05 -.917E-03 -.687E-04
-.275E+01 0.210E+03 -.504E+02 0.277E+01 -.209E+03 0.518E+02 -.109E-01 -.128E+01 -.146E+01 -.133E-04 -.588E-03 -.409E-03
-.174E+00 0.140E+03 0.299E+01 0.148E+00 -.141E+03 -.332E+01 0.273E-01 0.253E+00 0.321E+00 -.641E-05 -.336E-03 0.714E-04
0.253E+00 0.869E+02 0.111E+01 -.240E+00 -.864E+02 -.100E+01 -.111E-01 -.404E+00 -.933E-01 -.173E-05 -.826E-03 -.104E-03
-.275E+00 0.139E+03 -.335E+01 0.261E+00 -.140E+03 0.365E+01 0.203E-01 0.333E+00 -.282E+00 0.338E-05 -.390E-03 0.289E-04
-.205E+00 0.818E+02 0.222E+01 0.231E+00 -.821E+02 -.187E+01 -.291E-01 0.314E+00 -.372E+00 0.716E-05 -.828E-03 0.411E-04
0.105E+02 -.355E+02 0.343E+02 -.108E+02 0.344E+02 -.358E+02 0.240E+00 0.101E+01 0.149E+01 -.295E-07 -.281E-03 0.364E-04
-.603E+01 -.158E+01 -.477E+02 0.598E+01 0.156E+01 0.500E+02 0.452E-01 0.446E-01 -.229E+01 0.739E-04 -.204E-03 -.221E-03
0.589E+00 0.290E+02 0.508E+00 -.587E+00 -.283E+02 -.885E+00 -.204E-02 -.640E+00 0.367E+00 -.213E-04 -.829E-03 0.116E-03
-.279E+01 0.211E+03 0.505E+02 0.280E+01 -.210E+03 -.520E+02 -.363E-02 -.134E+01 0.148E+01 -.570E-05 -.796E-03 0.275E-03
-.215E+01 0.266E+02 -.221E+00 0.210E+01 -.260E+02 0.534E+00 0.479E-01 -.594E+00 -.273E+00 0.291E-04 -.834E-03 -.134E-03
-.279E+01 0.209E+03 -.522E+02 0.279E+01 -.208E+03 0.537E+02 0.330E-02 -.109E+01 -.153E+01 -.442E-05 -.540E-03 0.155E-03
0.108E+02 -.343E+03 -.242E+02 -.147E+02 0.344E+03 0.219E+02 0.364E+01 -.139E+01 0.219E+01 0.107E-02 0.290E-02 0.686E-04
-.153E+02 -.189E+03 0.147E+02 0.141E+02 0.183E+03 0.482E+01 0.163E+01 0.593E+01 -.197E+02 -.118E-03 0.206E-02 -.665E-04
0.209E+00 -.448E+03 -.670E+01 0.220E+02 0.470E+03 0.133E+02 -.223E+02 -.213E+02 -.662E+01 0.226E-04 0.104E-02 0.145E-03
0.258E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.566E+02 0.236E+02 0.211E+02 0.627E+01 -.522E-04 -.189E-03 0.142E-04
0.261E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.566E+02 0.238E+02 0.210E+02 -.651E+01 -.840E-04 -.128E-02 -.716E-03
-.313E+01 -.434E+03 0.105E+02 0.255E+02 0.455E+03 -.171E+02 -.224E+02 -.212E+02 0.661E+01 0.756E-04 0.105E-02 0.183E-03
-.163E+02 -.353E+03 -.692E+02 0.424E+02 0.361E+03 0.623E+02 -.267E+02 -.384E+01 0.519E+01 -.437E-03 0.174E-02 -.635E-03
0.262E+02 0.622E+03 0.504E+02 -.501E+02 -.643E+03 -.568E+02 0.238E+02 0.210E+02 0.643E+01 -.975E-04 -.169E-02 0.106E-04
0.259E+02 0.617E+03 -.504E+02 -.495E+02 -.638E+03 0.564E+02 0.236E+02 0.207E+02 -.597E+01 -.654E-04 -.483E-03 0.698E-03
0.400E+02 -.326E+03 0.517E+02 -.692E+02 0.328E+03 -.330E+02 0.291E+02 -.157E+01 -.186E+02 0.406E-03 0.252E-02 0.357E-03
-.457E+02 -.442E+03 -.246E+02 0.682E+02 0.462E+03 0.299E+02 -.225E+02 -.205E+02 -.514E+01 -.264E-03 0.145E-02 0.587E-04
0.258E+02 0.620E+03 0.502E+02 -.494E+02 -.641E+03 -.564E+02 0.236E+02 0.210E+02 0.617E+01 -.805E-04 -.156E-03 0.333E-04
0.261E+02 0.622E+03 -.501E+02 -.499E+02 -.643E+03 0.566E+02 0.238E+02 0.210E+02 -.651E+01 -.123E-03 -.131E-02 -.714E-03
-.448E+02 -.451E+03 0.617E+01 0.668E+02 0.473E+03 -.128E+02 -.220E+02 -.215E+02 0.660E+01 -.304E-03 0.731E-03 -.208E-05
0.141E+00 -.205E+03 -.125E+02 -.244E+01 0.201E+03 -.446E+01 0.234E+01 0.380E+01 0.170E+02 0.523E-03 0.144E-02 -.464E-03
0.260E+02 0.622E+03 0.506E+02 -.497E+02 -.643E+03 -.571E+02 0.237E+02 0.211E+02 0.648E+01 -.112E-03 -.163E-02 0.241E-05
0.259E+02 0.618E+03 -.505E+02 -.495E+02 -.639E+03 0.565E+02 0.236E+02 0.208E+02 -.599E+01 -.720E-04 -.541E-03 0.692E-03
0.405E+02 -.861E+02 0.310E+02 -.456E+02 0.870E+02 -.355E+02 0.512E+01 -.918E+00 0.449E+01 0.450E-04 0.161E-03 0.883E-04
-.411E+02 0.109E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.814E+00 -.466E+01 -.649E-04 -.285E-04 0.444E-05
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.863E+00 0.470E+01 -.458E-04 -.237E-03 -.562E-04
0.410E+02 -.851E+02 -.291E+02 -.461E+02 0.862E+02 0.335E+02 0.505E+01 -.103E+01 -.445E+01 -.172E-03 0.217E-03 0.214E-03
0.351E+02 -.124E+03 -.192E+01 -.383E+02 0.128E+03 0.479E+00 0.408E+01 -.546E+01 0.207E+01 -.280E-03 0.738E-03 -.239E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.846E+00 -.471E+01 -.329E-04 -.254E-03 -.703E-04
-.412E+02 0.108E+03 0.304E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.850E+00 0.465E+01 -.559E-04 -.510E-04 0.134E-03
-.382E+02 -.117E+03 0.182E+02 0.440E+02 0.123E+03 -.181E+02 -.573E+01 -.573E+01 -.221E+00 0.192E-03 0.694E-03 0.761E-04
0.381E+02 -.830E+02 0.288E+02 -.433E+02 0.839E+02 -.331E+02 0.520E+01 -.984E+00 0.435E+01 0.176E-04 0.250E-03 0.621E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.818E+00 -.468E+01 -.122E-04 -.454E-04 0.441E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.856E+00 0.470E+01 -.720E-04 -.237E-03 -.383E-04
0.340E+02 -.844E+02 -.330E+02 -.389E+02 0.854E+02 0.374E+02 0.497E+01 -.920E+00 -.441E+01 -.229E-03 0.204E-03 0.187E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.855E+00 -.470E+01 -.558E-04 -.260E-03 -.883E-04
-.411E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.827E+00 0.466E+01 -.242E-04 -.561E-04 0.100E-03
0.200E+02 -.116E+03 -.243E+02 -.202E+02 0.117E+03 0.243E+02 0.268E+00 -.346E+01 -.246E+00 0.478E-03 0.245E-02 -.635E-03
0.173E+02 -.472E+03 -.253E+02 -.181E+02 0.478E+03 0.256E+02 0.512E+00 -.526E+01 0.436E+00 0.933E-03 0.693E-02 -.140E-02
-.216E+03 -.748E+03 -.617E+02 0.257E+03 0.762E+03 0.553E+02 -.411E+02 -.141E+02 0.643E+01 0.231E-03 0.540E-02 -.159E-02
-.173E+02 -.762E+03 0.347E+03 0.201E+02 0.783E+03 -.391E+03 -.228E+01 -.218E+02 0.436E+02 0.125E-02 0.501E-02 0.193E-02
0.506E+02 -.779E+03 -.332E+03 -.612E+02 0.796E+03 0.375E+03 0.106E+02 -.173E+02 -.431E+02 0.193E-03 0.471E-02 -.108E-02
0.214E+03 -.736E+03 0.304E+02 -.252E+03 0.748E+03 -.221E+02 0.378E+02 -.127E+02 -.819E+01 -.868E-03 0.481E-02 0.166E-03
0.117E+03 -.807E+03 -.155E+03 -.121E+03 0.818E+03 0.159E+03 0.337E+01 -.119E+02 -.391E+01 0.537E-02 -.154E-02 -.615E-02
-.179E+03 -.768E+03 0.237E+03 0.185E+03 0.769E+03 -.244E+03 -.521E+01 -.367E+00 0.604E+01 -.179E-02 0.580E-02 0.340E-02
-----------------------------------------------------------------------------------------------
-.890E+02 0.246E+02 0.108E+02 -.568E-13 0.909E-12 -.227E-12 0.890E+02 -.246E+02 -.108E+02 0.473E-02 0.229E-01 -.642E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50021 7.77571 0.68390 -0.000738 -0.006628 -0.015586
6.50335 9.75364 4.81776 -0.003845 -0.000373 0.014523
0.75171 7.77410 2.09184 0.003350 -0.005507 0.013904
0.75471 9.70228 3.44582 -0.003289 0.003573 -0.010624
6.55570 13.70857 4.72524 0.026620 -0.136279 -0.106959
0.79125 13.60652 3.33179 0.002877 -0.004747 -0.004599
6.50239 11.60536 0.71063 -0.000834 0.013565 -0.026265
6.47218 5.80379 4.79098 0.005240 -0.002870 0.015033
0.75920 11.60597 2.08929 0.000796 -0.000397 0.018969
0.72457 5.78687 3.40372 0.001964 -0.004966 -0.017749
2.67013 16.63088 5.66030 -0.695300 0.732395 0.780127
6.50067 7.79005 6.11653 0.004816 0.000364 -0.011321
6.50738 9.71239 10.17561 -0.006845 0.007490 0.012156
0.75284 7.80035 7.51681 0.006002 -0.002571 0.023570
0.76157 9.77899 8.80352 -0.002379 -0.013280 -0.023368
6.51878 13.59660 10.29244 -0.039339 -0.040334 0.046319
0.76226 13.70166 8.90787 -0.222280 -1.802961 1.043001
6.51512 11.75224 6.09219 -0.006246 -0.015501 -0.029085
6.47211 5.78493 10.21691 0.004892 -0.005091 0.013530
0.76210 11.76825 7.50227 -0.015129 -0.040686 0.048610
0.72509 5.80733 8.83236 0.005394 -0.001970 -0.022571
2.66737 7.77511 0.68456 0.001317 -0.004401 -0.014334
2.67406 9.74373 4.81287 0.001865 0.000656 0.007745
4.58422 7.77529 2.08995 -0.000015 -0.000914 0.019350
4.59068 9.70443 3.44335 -0.001665 0.000166 -0.010931
2.71051 13.65239 4.70176 -0.005556 -0.099695 -0.130885
4.64029 13.64096 3.34936 0.024728 -0.132046 -0.041559
2.68327 11.60189 0.72052 0.007645 0.025825 -0.025158
2.64086 5.79928 4.79040 0.003947 -0.004778 0.010943
4.59940 11.62418 2.10981 -0.001819 -0.020604 0.022674
4.55668 5.78744 3.40205 0.001226 -0.001862 -0.012458
2.66763 7.78409 6.11632 0.002134 0.000410 -0.011493
2.67639 9.71271 10.17866 0.001940 0.006180 0.015032
4.58402 7.79417 7.51412 0.007069 -0.001125 0.018994
4.59193 9.76678 8.80410 -0.002880 0.000644 -0.014259
2.67661 13.59216 10.30708 -0.018357 -0.051959 0.041356
4.58347 13.66858 8.91507 -0.008777 0.023345 -0.001505
2.68028 11.73044 6.09896 0.000095 -0.009666 -0.010385
2.64019 5.78463 10.21784 0.002751 -0.005570 0.012622
4.59862 11.75004 7.49985 -0.003098 0.010119 0.040195
4.55591 5.80418 8.83232 0.004957 -0.005090 -0.019383
4.60244 16.70571 8.02380 -0.237517 0.175051 -0.110200
2.68320 14.99017 5.65538 0.470903 0.226169 -0.122072
0.85859 14.93077 2.29376 -0.006591 -0.021597 0.006977
2.55685 4.50174 5.86566 0.005595 0.009894 0.000111
0.63995 4.47860 2.34135 0.001153 0.006350 -0.002740
2.76864 14.91353 0.50037 0.010157 -0.017544 0.000341
0.88425 15.08423 8.18062 -0.686753 3.397185 -1.677465
2.55610 4.47839 0.44525 0.003698 0.008508 0.001711
0.64194 4.51958 7.74544 0.002480 0.002562 -0.002238
6.51840 15.05684 5.66782 -0.046318 0.150947 0.149878
4.71344 14.92468 2.26842 -0.032563 0.051388 0.079918
6.38803 4.50863 5.86896 0.003522 0.010031 -0.000958
4.47357 4.47913 2.33962 0.001763 0.010376 -0.000050
6.60555 14.92683 0.47842 0.010201 -0.017623 -0.008097
4.54136 15.06135 8.05129 0.047578 0.021452 -0.027694
6.38916 4.47895 0.44470 0.001825 0.010504 0.002292
4.47237 4.51529 7.74706 0.002930 0.003807 -0.001870
0.09289 15.02992 1.64236 0.002713 0.004742 0.005370
7.14855 4.42550 6.52145 0.000004 -0.007199 -0.003191
1.39838 4.38933 1.68915 0.000368 -0.005838 0.002510
2.00552 15.02957 1.15357 0.001279 0.006328 -0.003719
0.27376 15.84477 7.89212 0.888655 -1.399227 0.634527
7.14677 4.39208 1.09852 0.000275 -0.007712 -0.005359
1.40340 4.43109 7.09484 -0.001761 -0.007690 0.004132
7.22995 15.73025 5.67550 0.050125 0.066754 -0.113748
3.93297 15.03362 1.63540 -0.010856 0.010891 -0.009510
3.31630 4.41818 6.51895 0.001839 -0.007016 -0.003543
5.23143 4.39086 1.68634 -0.000451 -0.005817 0.005043
5.84232 15.02828 1.13783 0.004886 0.020788 -0.016431
3.31496 4.39019 1.09724 -0.001483 -0.006466 -0.002821
5.23341 4.43006 7.09541 0.000036 -0.008825 0.004114
3.48129 18.56229 6.95596 0.089039 -2.014311 -0.253404
3.57329 17.36578 6.87064 -0.267516 0.450341 0.684688
6.15494 17.07758 7.81800 0.185890 -0.089579 0.019857
2.77136 17.24884 4.20150 0.495204 -0.273963 -0.318758
4.26291 17.24141 9.49035 0.040998 -0.044787 0.057547
1.10598 16.92808 5.96277 -0.667793 -0.046218 0.078195
3.27182 20.07196 7.21228 0.288171 -0.495971 -0.353134
4.34840 19.29349 5.83992 0.265082 1.430456 -0.358385
-----------------------------------------------------------------------------------
total drift: -0.028150 -0.003022 0.007656
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.2877040966 eV
energy without entropy= -443.2464097727 energy(sigma->0) = -443.27393932
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.926 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.927 0.169 1.800
6 0.710 0.927 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.149 1.771
11 0.630 0.956 0.483 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.922 0.060 1.706
16 0.713 0.922 0.151 1.787
17 0.707 0.951 0.211 1.869
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.919 0.055 1.700
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.705 0.923 0.171 1.799
27 0.710 0.924 0.152 1.786
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.713 0.922 0.152 1.787
37 0.705 0.914 0.171 1.789
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.629 0.952 0.482 2.063
43 1.239 2.970 0.005 4.214
44 1.247 2.935 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 1.235 2.977 0.008 4.219
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.243 2.948 0.010 4.201
52 1.246 2.938 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.934 0.009 4.190
56 1.236 2.972 0.005 4.213
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 0.136 0.006 0.000 0.143
63 0.132 0.005 0.000 0.137
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.106 0.003 0.000 0.110
74 0.969 2.204 0.007 3.179
75 1.472 3.755 0.005 5.232
76 1.475 3.751 0.006 5.232
77 1.474 3.751 0.006 5.230
78 1.470 3.763 0.005 5.238
79 1.497 3.571 0.001 5.070
80 1.500 3.574 0.002 5.076
--------------------------------------------------
tot 61.78 110.42 5.06 177.26
total amount of memory used by VASP MPI-rank0 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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): 841.994
User time (sec): 839.934
System time (sec): 2.060
Elapsed time (sec): 842.430
Maximum memory used (kb): 1604168.
Average memory used (kb): N/A
Minor page faults: 181452
Major page faults: 0
Voluntary context switches: 10846