iterations/neb0_image09_iter29_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 14:41:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.62 43 1.69 80 1.69 74 1.72 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.465 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.541 0.436- 43 1.61 6 2.37 27 2.38 38 2.38
27 0.607 0.542 0.313- 52 1.67 26 2.38 5 2.38 30 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.36 20 2.38 40 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.592 0.663 0.743- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.333 0.592 0.524- 26 1.61 11 1.69
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.01 36 1.67
48 0.109 0.604 0.781- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.108 0.626 0.705- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.953 0.622 0.534- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.753 0.649- 79 0.96
74 0.446 0.689 0.644- 42 1.68 11 1.72
75 0.789 0.681 0.721- 42 1.60
76 0.264 0.682 0.393- 11 1.62
77 0.542 0.680 0.881- 42 1.60
78 0.139 0.663 0.587- 11 1.79
79 0.436 0.790 0.661- 73 0.96
80 0.553 0.658 0.455- 11 1.69
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849545410 0.308033290 0.062428540
0.850210980 0.385356860 0.444312090
0.099506620 0.307695260 0.192447730
0.099624810 0.383653540 0.317615920
0.860245570 0.543017870 0.439740870
0.103118540 0.537755820 0.304691940
0.847065260 0.459171790 0.066678760
0.845933660 0.230067990 0.442247440
0.099300570 0.458711330 0.192188550
0.095666110 0.229266430 0.313603980
0.351016650 0.658710010 0.517736260
0.850207890 0.308307380 0.565091440
0.849364960 0.384784360 0.938997080
0.099832270 0.309680980 0.694776140
0.100610920 0.388307520 0.813200940
0.852445810 0.537574610 0.950950690
0.103968980 0.543122170 0.820700550
0.851258900 0.464502110 0.559916870
0.845960090 0.229341480 0.942548720
0.101317360 0.466522120 0.690114490
0.096150240 0.230558620 0.814893170
0.349637030 0.308046350 0.062551780
0.350232430 0.384787420 0.443332380
0.599662310 0.308288960 0.192430440
0.600772190 0.384225750 0.318036060
0.350735940 0.541163560 0.436038110
0.606934780 0.542319970 0.312515250
0.354287960 0.458994250 0.069109760
0.345494560 0.229689640 0.442128810
0.602467400 0.461465690 0.199995730
0.595786030 0.229828580 0.313863410
0.349087890 0.307894440 0.564808010
0.351387710 0.384949160 0.939741130
0.599501920 0.308784980 0.693542690
0.600282400 0.386940190 0.812031020
0.354290610 0.537157830 0.953573670
0.601109020 0.541477310 0.818937190
0.351706830 0.463582040 0.560419200
0.346194100 0.229345790 0.942689910
0.601626700 0.465048710 0.690710610
0.595996490 0.230056520 0.814589720
0.591625990 0.662822720 0.743203930
0.333197640 0.592438070 0.523722470
0.113171370 0.589499680 0.208416110
0.334848530 0.178091550 0.540267790
0.084556840 0.177516210 0.215912010
0.363690670 0.589546030 0.046706310
0.109236260 0.604224170 0.781309900
0.334865440 0.177845580 0.041059420
0.085002180 0.180036850 0.713804410
0.873908240 0.591018820 0.540241680
0.616839880 0.591470290 0.209597080
0.834595790 0.178601250 0.540729530
0.585043810 0.178167150 0.215890760
0.861584090 0.590186080 0.043663760
0.596143560 0.596972560 0.743183880
0.834874820 0.177838300 0.040892480
0.584744570 0.179266800 0.714253340
0.013140800 0.594395900 0.148987390
0.933727840 0.175356990 0.600957250
0.183557700 0.173970350 0.155806500
0.263493600 0.594169570 0.106953150
0.107944140 0.626391140 0.704886320
0.933864750 0.174169190 0.100989340
0.184558420 0.176147620 0.654106550
0.952653990 0.621799370 0.534202920
0.515306920 0.595658610 0.150980360
0.433829940 0.174743240 0.600540210
0.684007490 0.174522280 0.155770720
0.763278590 0.594444540 0.105571320
0.433863300 0.174337730 0.101191510
0.684081890 0.175718620 0.654255730
0.441354130 0.752588630 0.648621390
0.445808100 0.688534420 0.643918280
0.789105300 0.680538380 0.720941320
0.264360210 0.682046770 0.392680500
0.542130350 0.679977090 0.880735130
0.139313740 0.662978070 0.586974810
0.436189370 0.790173340 0.661250190
0.552996500 0.658041640 0.455148520
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)
0.84954541 0.30803329 0.06242854
0.85021098 0.38535686 0.44431209
0.09950662 0.30769526 0.19244773
0.09962481 0.38365354 0.31761592
0.86024557 0.54301787 0.43974087
0.10311854 0.53775582 0.30469194
0.84706526 0.45917179 0.06667876
0.84593366 0.23006799 0.44224744
0.09930057 0.45871133 0.19218855
0.09566611 0.22926643 0.31360398
0.35101665 0.65871001 0.51773626
0.85020789 0.30830738 0.56509144
0.84936496 0.38478436 0.93899708
0.09983227 0.30968098 0.69477614
0.10061092 0.38830752 0.81320094
0.85244581 0.53757461 0.95095069
0.10396898 0.54312217 0.82070055
0.85125890 0.46450211 0.55991687
0.84596009 0.22934148 0.94254872
0.10131736 0.46652212 0.69011449
0.09615024 0.23055862 0.81489317
0.34963703 0.30804635 0.06255178
0.35023243 0.38478742 0.44333238
0.59966231 0.30828896 0.19243044
0.60077219 0.38422575 0.31803606
0.35073594 0.54116356 0.43603811
0.60693478 0.54231997 0.31251525
0.35428796 0.45899425 0.06910976
0.34549456 0.22968964 0.44212881
0.60246740 0.46146569 0.19999573
0.59578603 0.22982858 0.31386341
0.34908789 0.30789444 0.56480801
0.35138771 0.38494916 0.93974113
0.59950192 0.30878498 0.69354269
0.60028240 0.38694019 0.81203102
0.35429061 0.53715783 0.95357367
0.60110902 0.54147731 0.81893719
0.35170683 0.46358204 0.56041920
0.34619410 0.22934579 0.94268991
0.60162670 0.46504871 0.69071061
0.59599649 0.23005652 0.81458972
0.59162599 0.66282272 0.74320393
0.33319764 0.59243807 0.52372247
0.11317137 0.58949968 0.20841611
0.33484853 0.17809155 0.54026779
0.08455684 0.17751621 0.21591201
0.36369067 0.58954603 0.04670631
0.10923626 0.60422417 0.78130990
0.33486544 0.17784558 0.04105942
0.08500218 0.18003685 0.71380441
0.87390824 0.59101882 0.54024168
0.61683988 0.59147029 0.20959708
0.83459579 0.17860125 0.54072953
0.58504381 0.17816715 0.21589076
0.86158409 0.59018608 0.04366376
0.59614356 0.59697256 0.74318388
0.83487482 0.17783830 0.04089248
0.58474457 0.17926680 0.71425334
0.01314080 0.59439590 0.14898739
0.93372784 0.17535699 0.60095725
0.18355770 0.17397035 0.15580650
0.26349360 0.59416957 0.10695315
0.10794414 0.62639114 0.70488632
0.93386475 0.17416919 0.10098934
0.18455842 0.17614762 0.65410655
0.95265399 0.62179937 0.53420292
0.51530692 0.59565861 0.15098036
0.43382994 0.17474324 0.60054021
0.68400749 0.17452228 0.15577072
0.76327859 0.59444454 0.10557132
0.43386330 0.17433773 0.10119151
0.68408189 0.17571862 0.65425573
0.44135413 0.75258863 0.64862139
0.44580810 0.68853442 0.64391828
0.78910530 0.68053838 0.72094132
0.26436021 0.68204677 0.39268050
0.54213035 0.67997709 0.88073513
0.13931374 0.66297807 0.58697481
0.43618937 0.79017334 0.66125019
0.55299650 0.65804164 0.45514852
position of ions in cartesian coordinates (Angst):
6.51015143 7.80131271 0.67655432
6.51525176 9.75962491 4.81512564
0.76252918 7.79275169 2.08560609
0.76343488 9.71648628 3.44208631
6.59214783 13.75257918 4.76558614
0.79020768 13.61931145 3.30202577
6.49114579 11.62907659 0.72261506
6.48247423 5.82674793 4.79275049
0.76095020 11.61741489 2.08279729
0.73309897 5.80644746 3.39860787
2.68987569 16.68262146 5.61084246
6.51522808 7.80825437 6.12404286
6.50876862 9.74512566 10.17615550
0.76502467 7.84304244 7.52946967
0.77099154 9.83435391 8.81287002
6.53237749 13.61472209 10.30569987
0.79672469 13.75522070 8.89414524
6.52328208 11.76407334 6.06796470
6.48267677 5.80834819 10.21464554
0.77640506 11.81523252 7.47895016
0.73680890 5.83917372 8.83120916
2.67930352 7.80164347 0.67788990
2.68386613 9.74520316 4.80450827
4.59527225 7.80778786 2.08541871
4.60377737 9.73097819 3.44663947
2.68772458 13.70561655 4.72545837
4.65100191 13.73490402 3.38680902
2.71494407 11.62458017 0.74896044
2.64755936 5.81716576 4.79146487
4.61676793 11.68717236 2.16740572
4.56556793 5.82068458 3.40141938
2.67509541 7.79779617 6.12097125
2.69271916 9.74929942 10.18421896
4.59404316 7.82035016 7.51610245
4.60002406 9.79972464 8.80019129
2.71496437 13.60416663 10.33412579
4.60635853 13.71356265 8.87503525
2.69516461 11.74077146 6.07340858
2.65292001 5.80845735 10.21617565
4.61032556 11.77791664 7.48541047
4.56718070 5.82645744 8.82792059
4.53368912 16.78678077 8.05429422
2.55332684 15.00420505 5.67571658
0.86724353 14.92978680 2.25865957
2.56597777 4.51038221 5.85502251
0.64796752 4.49581104 2.33989459
2.78699797 14.93096066 0.50616843
0.83708838 15.30270217 8.46725853
2.56610735 4.50415273 0.44497161
0.65138021 4.55964927 7.73568398
6.69684623 14.96826084 5.85473955
4.72690568 14.97969486 2.27145805
6.39559100 4.52329098 5.86002651
4.48324922 4.51229687 2.33966430
6.60240504 14.94717070 0.47319552
4.56830771 15.11904645 8.05407694
6.39772923 4.50396835 0.44316244
4.48095611 4.54014683 7.74054915
0.10069926 15.05378944 1.61461508
7.15524981 4.44112620 6.51272997
1.40662101 4.40600788 1.68851555
2.01917781 15.04805736 1.15907909
0.82718674 15.86410729 7.63903632
7.15629897 4.41104374 1.09444773
1.41428963 4.46114985 7.08872275
7.30028279 15.74781520 5.78929594
3.94884846 15.08576909 1.63621342
3.32448221 4.42558224 6.50821040
5.24161780 4.41998617 1.68812779
5.84908016 15.05502131 1.14410384
3.32473785 4.41531222 1.09663870
5.24218793 4.45028491 7.09033945
3.38214083 19.06021016 7.02927864
3.41627205 17.43796043 6.97830982
6.04699282 17.23545112 7.81302853
2.02581873 17.27365291 4.25558068
4.15439909 17.22123578 9.54475559
1.06757512 16.79071520 6.36119863
3.34256276 20.01208804 7.16614023
4.23766748 16.66569418 4.93256285
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2355
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2098142E+04 (-0.1161270E+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 = 24192.47657514
-Hartree energ DENC = -38364.84947077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34831938
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00086355
eigenvalues EBANDS = -539.91970217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.14221091 eV
energy without entropy = 2098.14307446 energy(sigma->0) = 2098.14249876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240722E+04 (-0.2151119E+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 = 24192.47657514
-Hartree energ DENC = -38364.84947077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34831938
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01645066
eigenvalues EBANDS = -2780.65951140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.58028410 eV
energy without entropy = -142.59673477 energy(sigma->0) = -142.58576766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3239013E+03 (-0.3205477E+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 = 24192.47657514
-Hartree energ DENC = -38364.84947077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34831938
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01466068
eigenvalues EBANDS = -3104.52965309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.48153715 eV
energy without entropy = -466.46687646 energy(sigma->0) = -466.47665025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1275712E+02 (-0.1270909E+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 = 24192.47657514
-Hartree energ DENC = -38364.84947077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34831938
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01624857
eigenvalues EBANDS = -3117.28518452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.23865646 eV
energy without entropy = -479.22240788 energy(sigma->0) = -479.23324026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4586040E+00 (-0.4583905E+00)
number of electron 325.9999837 magnetization
augmentation part 12.2155047 magnetization
Broyden mixing:
rms(total) = 0.42790E+01 rms(broyden)= 0.42756E+01
rms(prec ) = 0.44626E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38364.84947077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.34831938
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01629034
eigenvalues EBANDS = -3117.74374672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.69726043 eV
energy without entropy = -479.68097009 energy(sigma->0) = -479.69183031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3251878E+02 (-0.1430538E+02)
number of electron 325.9999866 magnetization
augmentation part 9.4548584 magnetization
Broyden mixing:
rms(total) = 0.27117E+01 rms(broyden)= 0.27098E+01
rms(prec ) = 0.27718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38770.86200661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60788871
PAW double counting = 19915.27442554 -19246.31365431
entropy T*S EENTRO = 0.00828180
eigenvalues EBANDS = -2699.25185995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.17847548 eV
energy without entropy = -447.18675728 energy(sigma->0) = -447.18123608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1779070E+01 (-0.7250868E+01)
number of electron 325.9999873 magnetization
augmentation part 9.1167865 magnetization
Broyden mixing:
rms(total) = 0.13632E+01 rms(broyden)= 0.13614E+01
rms(prec ) = 0.14301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
1.2003 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38825.98119577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63551030
PAW double counting = 26919.55473029 -26250.63396261
entropy T*S EENTRO = -0.01416661
eigenvalues EBANDS = -2649.87691080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.95754587 eV
energy without entropy = -448.94337925 energy(sigma->0) = -448.95282366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.2634485E+01 (-0.7917426E+00)
number of electron 325.9999871 magnetization
augmentation part 9.0688734 magnetization
Broyden mixing:
rms(total) = 0.91376E+00 rms(broyden)= 0.91174E+00
rms(prec ) = 0.97676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
1.4153 1.1840 0.5211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38834.73705219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.21377429
PAW double counting = 30875.34620980 -30206.02669493
entropy T*S EENTRO = -0.01774281
eigenvalues EBANDS = -2641.46000437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.32306086 eV
energy without entropy = -446.30531805 energy(sigma->0) = -446.31714659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5702917E+00 (-0.1827082E+01)
number of electron 325.9999871 magnetization
augmentation part 9.4218629 magnetization
Broyden mixing:
rms(total) = 0.51272E+00 rms(broyden)= 0.50938E+00
rms(prec ) = 0.59268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
2.2097 0.9669 0.9669 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38853.21926398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74690948
PAW double counting = 33116.09283773 -32446.62906328
entropy T*S EENTRO = -0.00644835
eigenvalues EBANDS = -2625.23677353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89335258 eV
energy without entropy = -446.88690424 energy(sigma->0) = -446.89120313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.9513365E+00 (-0.7295431E-01)
number of electron 325.9999869 magnetization
augmentation part 9.2324884 magnetization
Broyden mixing:
rms(total) = 0.24133E+00 rms(broyden)= 0.23912E+00
rms(prec ) = 0.26186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
2.2765 1.0585 1.0585 0.9165 0.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38881.77578609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65991263
PAW double counting = 35049.29656750 -34380.08529436
entropy T*S EENTRO = -0.06180012
eigenvalues EBANDS = -2598.33406504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94201612 eV
energy without entropy = -445.88021600 energy(sigma->0) = -445.92141608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5984629E-01 (-0.1302644E+00)
number of electron 325.9999873 magnetization
augmentation part 9.3030744 magnetization
Broyden mixing:
rms(total) = 0.29697E+00 rms(broyden)= 0.29537E+00
rms(prec ) = 0.34879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.2603 1.5610 0.9493 0.9493 0.5396 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38886.46521533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11999297
PAW double counting = 35117.21917274 -34447.96273587
entropy T*S EENTRO = -0.03243906
eigenvalues EBANDS = -2594.23908721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00186242 eV
energy without entropy = -445.96942336 energy(sigma->0) = -445.99104940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.7117286E-02 (-0.1757326E+00)
number of electron 325.9999870 magnetization
augmentation part 9.1275087 magnetization
Broyden mixing:
rms(total) = 0.35595E+00 rms(broyden)= 0.35338E+00
rms(prec ) = 0.40309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
2.3017 2.3017 0.9361 0.9361 0.9362 0.4981 0.3264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38885.05283352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.25246572
PAW double counting = 35059.59052364 -34390.28140216
entropy T*S EENTRO = -0.03993464
eigenvalues EBANDS = -2595.83624810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00897970 eV
energy without entropy = -445.96904506 energy(sigma->0) = -445.99566816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.5101485E-01 (-0.2272030E+00)
number of electron 325.9999872 magnetization
augmentation part 9.3456430 magnetization
Broyden mixing:
rms(total) = 0.41400E+00 rms(broyden)= 0.41125E+00
rms(prec ) = 0.47730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
2.3938 2.3938 0.9489 0.9489 0.9035 0.6368 0.4501 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38883.63744537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01623062
PAW double counting = 34754.24047600 -34084.79194881
entropy T*S EENTRO = -0.00000537
eigenvalues EBANDS = -2597.24575097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05999455 eV
energy without entropy = -446.05998919 energy(sigma->0) = -446.05999277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1282233E+00 (-0.2396015E-01)
number of electron 325.9999871 magnetization
augmentation part 9.2601514 magnetization
Broyden mixing:
rms(total) = 0.84416E-01 rms(broyden)= 0.82747E-01
rms(prec ) = 0.97484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.5267 2.5267 1.0401 0.9910 0.9910 0.6340 0.6340 0.4617 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38882.76674265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11376345
PAW double counting = 34746.03026462 -34076.57861619
entropy T*S EENTRO = -0.07162584
eigenvalues EBANDS = -2598.01726402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93177127 eV
energy without entropy = -445.86014542 energy(sigma->0) = -445.90789599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5054153E-02 (-0.3753613E-02)
number of electron 325.9999871 magnetization
augmentation part 9.2437933 magnetization
Broyden mixing:
rms(total) = 0.21659E-01 rms(broyden)= 0.19742E-01
rms(prec ) = 0.23747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
2.6062 2.6062 1.1576 0.9114 0.9114 0.7377 0.7377 0.5945 0.4669 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38882.59456192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13299385
PAW double counting = 34721.97631998 -34052.51104203
entropy T*S EENTRO = -0.07847005
eigenvalues EBANDS = -2598.22051460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93682542 eV
energy without entropy = -445.85835537 energy(sigma->0) = -445.91066874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2935662E-02 (-0.4201104E-03)
number of electron 325.9999871 magnetization
augmentation part 9.2370240 magnetization
Broyden mixing:
rms(total) = 0.19412E-01 rms(broyden)= 0.19187E-01
rms(prec ) = 0.22666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
2.7686 2.1900 1.7733 0.9757 0.9757 0.8828 0.6678 0.6678 0.5943 0.4529
0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38882.62857899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.17631782
PAW double counting = 34692.12355647 -34022.65263495
entropy T*S EENTRO = -0.07820188
eigenvalues EBANDS = -2598.23866890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93976108 eV
energy without entropy = -445.86155920 energy(sigma->0) = -445.91369379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2568022E-02 (-0.1709459E-03)
number of electron 325.9999871 magnetization
augmentation part 9.2264208 magnetization
Broyden mixing:
rms(total) = 0.42997E-01 rms(broyden)= 0.42917E-01
rms(prec ) = 0.49629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.9032 2.1605 2.1605 0.9579 0.9579 0.7338 0.7338 0.8950 0.6383 0.6383
0.4645 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38882.93335200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22545261
PAW double counting = 34704.74314542 -34035.28039112
entropy T*S EENTRO = -0.07784839
eigenvalues EBANDS = -2597.97778497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94232911 eV
energy without entropy = -445.86448071 energy(sigma->0) = -445.91637964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1231327E-02 (-0.2417055E-03)
number of electron 325.9999871 magnetization
augmentation part 9.2416583 magnetization
Broyden mixing:
rms(total) = 0.16708E-01 rms(broyden)= 0.16255E-01
rms(prec ) = 0.19849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
3.0534 2.3931 1.9433 1.1965 0.8870 0.8870 0.7860 0.7860 0.9264 0.7217
0.7217 0.4618 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38882.74889433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21930756
PAW double counting = 34681.00335079 -34011.53779396
entropy T*S EENTRO = -0.07862038
eigenvalues EBANDS = -2598.15935946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94356043 eV
energy without entropy = -445.86494006 energy(sigma->0) = -445.91735364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2242141E-02 (-0.9880353E-04)
number of electron 325.9999871 magnetization
augmentation part 9.2360167 magnetization
Broyden mixing:
rms(total) = 0.10361E-01 rms(broyden)= 0.10279E-01
rms(prec ) = 0.12150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
3.2656 2.4893 2.4893 1.1841 1.1841 0.9275 0.9275 0.7409 0.7409 0.8554
0.6803 0.6803 0.4632 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38882.28332673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21327343
PAW double counting = 34667.50923302 -33998.04335167
entropy T*S EENTRO = -0.07847876
eigenvalues EBANDS = -2598.62160121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94580257 eV
energy without entropy = -445.86732381 energy(sigma->0) = -445.91964298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2291976E-02 (-0.8649668E-04)
number of electron 325.9999871 magnetization
augmentation part 9.2418504 magnetization
Broyden mixing:
rms(total) = 0.92409E-02 rms(broyden)= 0.91689E-02
rms(prec ) = 0.10928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
3.9642 2.4911 2.4911 1.7859 1.0497 1.0497 0.9485 0.9485 0.7353 0.7353
0.7181 0.7181 0.6321 0.4630 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38882.05348642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21135677
PAW double counting = 34671.49356808 -34002.02855490
entropy T*S EENTRO = -0.07815957
eigenvalues EBANDS = -2598.85126785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94809455 eV
energy without entropy = -445.86993498 energy(sigma->0) = -445.92204136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1150424E-02 (-0.2615196E-04)
number of electron 325.9999871 magnetization
augmentation part 9.2402676 magnetization
Broyden mixing:
rms(total) = 0.31692E-02 rms(broyden)= 0.31479E-02
rms(prec ) = 0.36491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
4.5911 2.7782 2.3286 1.7340 1.2705 1.2705 0.9779 0.9779 0.7384 0.7384
0.9655 0.2960 0.4631 0.6974 0.6974 0.6103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38881.87136048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21195986
PAW double counting = 34671.63780954 -34002.17143717
entropy T*S EENTRO = -0.07819993
eigenvalues EBANDS = -2599.03646613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94924497 eV
energy without entropy = -445.87104504 energy(sigma->0) = -445.92317833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6417914E-03 (-0.1452511E-04)
number of electron 325.9999871 magnetization
augmentation part 9.2398761 magnetization
Broyden mixing:
rms(total) = 0.53910E-02 rms(broyden)= 0.53882E-02
rms(prec ) = 0.61453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
5.0744 2.9267 2.4294 1.4857 1.4857 1.3570 0.9750 0.9750 0.7409 0.7409
0.2960 0.4631 0.8020 0.8020 0.7410 0.7410 0.6491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38881.89139717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21745152
PAW double counting = 34679.07485668 -34009.61036222
entropy T*S EENTRO = -0.07837479
eigenvalues EBANDS = -2599.02051013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.94988676 eV
energy without entropy = -445.87151197 energy(sigma->0) = -445.92376183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.2140163E-03 (-0.3310888E-05)
number of electron 325.9999871 magnetization
augmentation part 9.2388186 magnetization
Broyden mixing:
rms(total) = 0.15215E-02 rms(broyden)= 0.14958E-02
rms(prec ) = 0.16858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
6.1763 2.9927 2.2178 2.2178 1.4730 1.1796 1.1796 0.9958 0.9958 0.9566
0.9566 0.7408 0.7408 0.2960 0.4631 0.6935 0.6935 0.6245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38881.81312599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21532966
PAW double counting = 34680.98032786 -34011.51593418
entropy T*S EENTRO = -0.07839547
eigenvalues EBANDS = -2599.09675201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95010078 eV
energy without entropy = -445.87170531 energy(sigma->0) = -445.92396896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2186780E-03 (-0.3657585E-05)
number of electron 325.9999871 magnetization
augmentation part 9.2392803 magnetization
Broyden mixing:
rms(total) = 0.13693E-02 rms(broyden)= 0.13686E-02
rms(prec ) = 0.15874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
6.5325 3.1044 2.3359 2.3205 1.1158 1.1158 1.2559 1.2559 0.9582 0.9582
1.0333 1.0333 0.7406 0.7406 0.2960 0.4631 0.7028 0.7028 0.6289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38881.73863658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21229305
PAW double counting = 34679.64191427 -34010.17712194
entropy T*S EENTRO = -0.07839847
eigenvalues EBANDS = -2599.16881914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95031946 eV
energy without entropy = -445.87192099 energy(sigma->0) = -445.92418664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.9918433E-04 (-0.1536977E-05)
number of electron 325.9999871 magnetization
augmentation part 9.2381571 magnetization
Broyden mixing:
rms(total) = 0.26974E-02 rms(broyden)= 0.26799E-02
rms(prec ) = 0.31182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
7.0965 3.1365 2.5052 2.5052 1.2496 1.2496 1.3790 1.3790 0.7403 0.7403
0.9735 0.9735 0.9554 0.9554 0.2960 0.8724 0.4631 0.6956 0.6956 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38881.74659179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21437192
PAW double counting = 34681.11888057 -34011.65462824
entropy T*S EENTRO = -0.07835898
eigenvalues EBANDS = -2599.16254146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95041864 eV
energy without entropy = -445.87205966 energy(sigma->0) = -445.92429898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.5047859E-04 (-0.7448638E-06)
number of electron 325.9999871 magnetization
augmentation part 9.2385941 magnetization
Broyden mixing:
rms(total) = 0.79517E-03 rms(broyden)= 0.78960E-03
rms(prec ) = 0.91763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
7.2226 3.3083 2.6144 2.3549 1.4575 1.4575 1.0132 1.0132 1.2503 0.9997
0.9997 1.0394 0.9402 0.9402 0.7402 0.7402 0.2960 0.4631 0.6903 0.6903
0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38881.74159634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21419828
PAW double counting = 34680.58955264 -34011.12499864
entropy T*S EENTRO = -0.07835190
eigenvalues EBANDS = -2599.16772251
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95046912 eV
energy without entropy = -445.87211722 energy(sigma->0) = -445.92435182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2385204E-04 (-0.2130594E-06)
number of electron 325.9999871 magnetization
augmentation part 9.2388541 magnetization
Broyden mixing:
rms(total) = 0.29779E-03 rms(broyden)= 0.28503E-03
rms(prec ) = 0.31822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
7.5473 3.1059 2.8770 2.4436 1.7872 1.7872 1.2362 1.2362 1.0954 1.0954
1.0447 1.0447 0.9314 0.9314 0.7406 0.7406 0.2960 0.4631 0.8156 0.6883
0.6883 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38881.73778701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21415040
PAW double counting = 34680.43522940 -34010.97076436
entropy T*S EENTRO = -0.07835491
eigenvalues EBANDS = -2599.17141584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95049297 eV
energy without entropy = -445.87213807 energy(sigma->0) = -445.92437467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2629372E-04 (-0.3193030E-06)
number of electron 325.9999871 magnetization
augmentation part 9.2389063 magnetization
Broyden mixing:
rms(total) = 0.27204E-03 rms(broyden)= 0.27155E-03
rms(prec ) = 0.29368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
7.6131 3.6833 2.9373 2.2011 2.2011 1.5234 1.2322 1.2322 1.0127 1.0127
0.2960 0.9715 0.9715 0.7405 0.7405 1.0004 1.0004 0.8828 0.8828 0.4631
0.6878 0.6878 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38881.71715437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21335704
PAW double counting = 34679.35231679 -34009.88794144
entropy T*S EENTRO = -0.07836733
eigenvalues EBANDS = -2599.19117929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95051927 eV
energy without entropy = -445.87215194 energy(sigma->0) = -445.92439682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9108815E-05 (-0.1395841E-06)
number of electron 325.9999871 magnetization
augmentation part 9.2389063 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24192.47657514
-Hartree energ DENC = -38881.71070528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21327684
PAW double counting = 34679.55418118 -34010.08965726
entropy T*S EENTRO = -0.07836156
eigenvalues EBANDS = -2599.19771165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95052838 eV
energy without entropy = -445.87216682 energy(sigma->0) = -445.92440786
--------------------------------------------------------------------------------------------------------
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 -89.9220 2 -89.9282 3 -89.9179 4 -89.9117 5 -90.0547
6 -90.0705 7 -89.8013 8 -90.2706 9 -89.7969 10 -90.2631
11 -89.7512 12 -89.8924 13 -89.9295 14 -89.9221 15 -90.0137
16 -90.2225 17 -90.1871 18 -89.9048 19 -90.2537 20 -89.9645
21 -90.2691 22 -89.9234 23 -89.9378 24 -89.9225 25 -89.8984
26 -89.9988 27 -90.1411 28 -89.8036 29 -90.2723 30 -89.8259
31 -90.2666 32 -89.8941 33 -89.9403 34 -89.9039 35 -89.9737
36 -90.2025 37 -90.3086 38 -89.9100 39 -90.2550 40 -89.9646
41 -90.2662 42 -90.0409 43 -76.1287 44 -76.8454 45 -77.0430
46 -77.0436 47 -76.7971 48 -76.2845 49 -77.0452 50 -77.0514
51 -76.3586 52 -76.8216 53 -77.0368 54 -77.0436 55 -76.8343
56 -76.5327 57 -77.0454 58 -77.0402 59 -40.0505 60 -40.3532
61 -40.3813 62 -39.9174 63 -39.4026 64 -40.3777 65 -40.3560
66 -39.8877 67 -39.9942 68 -40.3635 69 -40.3777 70 -39.9456
71 -40.3800 72 -40.3489 73 -37.7089 74 -67.9136 75 -80.2579
76 -79.4706 77 -80.2313 78 -79.5782 79 -77.8267 80 -79.2718
E-fermi : -0.9470 XC(G=0): -5.5271 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6720 2.00000
2 -24.1695 2.00000
3 -24.0221 2.00000
4 -23.3151 2.00000
5 -23.0217 2.00000
6 -22.1690 2.00000
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21 -20.3964 2.00000
22 -20.1644 2.00000
23 -14.8947 2.00000
24 -12.4324 2.00000
25 -11.7386 2.00000
26 -11.4286 2.00000
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29 -10.9414 2.00000
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31 -10.6297 2.00000
32 -10.4779 2.00000
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34 -10.3608 2.00000
35 -10.3490 2.00000
36 -10.2330 2.00000
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39 -10.1085 2.00000
40 -10.0630 2.00000
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120 -3.9940 2.00000
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129 -3.5606 2.00000
130 -3.5485 2.00000
131 -3.5275 2.00000
132 -3.4657 2.00000
133 -3.4252 2.00000
134 -3.3047 2.00000
135 -3.2419 2.00000
136 -3.2231 2.00000
137 -3.0038 2.00000
138 -2.6806 2.00000
139 -2.6706 2.00000
140 -2.6063 2.00000
141 -2.4984 2.00000
142 -2.4208 2.00000
143 -2.4043 2.00000
144 -2.3689 2.00000
145 -2.3625 2.00000
146 -2.3150 2.00000
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148 -2.2787 2.00000
149 -2.2557 2.00000
150 -2.1500 2.00000
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152 -2.0527 2.00000
153 -2.0354 2.00000
154 -2.0212 2.00000
155 -2.0161 2.00000
156 -1.9100 2.00000
157 -1.8405 2.00000
158 -1.7401 2.00000
159 -1.6468 2.00001
160 -1.5127 2.00047
161 -1.0876 1.92196
162 -0.9881 1.33963
163 -0.9680 1.17671
164 -0.6497 -0.05651
165 0.2378 -0.00000
166 0.5638 -0.00000
167 0.5710 -0.00000
168 0.6281 -0.00000
169 0.6319 -0.00000
170 0.6396 -0.00000
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172 0.8520 -0.00000
173 0.8987 -0.00000
174 0.9139 -0.00000
175 1.0084 -0.00000
176 1.1064 -0.00000
177 1.1571 -0.00000
178 1.2938 -0.00000
179 1.5395 -0.00000
180 1.5501 -0.00000
181 1.6441 -0.00000
182 1.6595 -0.00000
183 1.9899 -0.00000
184 2.0042 -0.00000
185 2.0618 -0.00000
186 2.1439 -0.00000
187 2.1977 -0.00000
188 2.2417 -0.00000
189 2.3254 -0.00000
190 2.3597 -0.00000
191 2.3939 -0.00000
192 2.4113 -0.00000
193 2.4654 -0.00000
194 2.4963 -0.00000
195 2.5577 -0.00000
196 2.7144 -0.00000
197 2.7329 -0.00000
198 2.7851 -0.00000
199 2.9293 -0.00000
200 3.0040 -0.00000
201 3.1029 -0.00000
202 3.1091 -0.00000
203 3.1187 -0.00000
204 3.1521 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6709 2.00000
2 -24.1690 2.00000
3 -24.0217 2.00000
4 -23.3162 2.00000
5 -23.0197 2.00000
6 -22.1681 2.00000
7 -21.6273 2.00000
8 -21.6239 2.00000
9 -21.5937 2.00000
10 -21.5909 2.00000
11 -21.5035 2.00000
12 -21.4792 2.00000
13 -20.9358 2.00000
14 -20.9328 2.00000
15 -20.8970 2.00000
16 -20.8932 2.00000
17 -20.6666 2.00000
18 -20.6455 2.00000
19 -20.6073 2.00000
20 -20.5049 2.00000
21 -20.4035 2.00000
22 -20.1646 2.00000
23 -14.8936 2.00000
24 -11.9036 2.00000
25 -11.8973 2.00000
26 -11.2611 2.00000
27 -11.2469 2.00000
28 -11.0185 2.00000
29 -11.0104 2.00000
30 -10.8961 2.00000
31 -10.8916 2.00000
32 -10.7168 2.00000
33 -10.6968 2.00000
34 -10.5827 2.00000
35 -10.5499 2.00000
36 -10.3676 2.00000
37 -10.3614 2.00000
38 -10.3356 2.00000
39 -10.3230 2.00000
40 -9.7768 2.00000
41 -9.7482 2.00000
42 -9.6380 2.00000
43 -9.6287 2.00000
44 -9.5882 2.00000
45 -9.4697 2.00000
46 -9.4636 2.00000
47 -9.4312 2.00000
48 -9.3438 2.00000
49 -9.2880 2.00000
50 -8.7404 2.00000
51 -8.7052 2.00000
52 -8.5759 2.00000
53 -8.5369 2.00000
54 -8.5163 2.00000
55 -8.4316 2.00000
56 -8.2653 2.00000
57 -8.0912 2.00000
58 -7.7181 2.00000
59 -7.6419 2.00000
60 -7.6106 2.00000
61 -7.5940 2.00000
62 -7.5072 2.00000
63 -7.4049 2.00000
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65 -7.0192 2.00000
66 -6.9380 2.00000
67 -6.8364 2.00000
68 -6.7522 2.00000
69 -6.7161 2.00000
70 -6.5970 2.00000
71 -6.4986 2.00000
72 -6.4141 2.00000
73 -6.3151 2.00000
74 -6.1929 2.00000
75 -6.1063 2.00000
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77 -6.0268 2.00000
78 -5.9940 2.00000
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80 -5.8387 2.00000
81 -5.8356 2.00000
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84 -5.5324 2.00000
85 -5.5292 2.00000
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91 -5.2921 2.00000
92 -5.2462 2.00000
93 -5.2019 2.00000
94 -5.1356 2.00000
95 -5.1069 2.00000
96 -5.0480 2.00000
97 -5.0220 2.00000
98 -5.0065 2.00000
99 -4.9727 2.00000
100 -4.9526 2.00000
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103 -4.7694 2.00000
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120 -4.0410 2.00000
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125 -3.8715 2.00000
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127 -3.7821 2.00000
128 -3.7577 2.00000
129 -3.6827 2.00000
130 -3.6089 2.00000
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136 -3.2959 2.00000
137 -3.2482 2.00000
138 -3.1695 2.00000
139 -3.1277 2.00000
140 -3.1007 2.00000
141 -3.0562 2.00000
142 -2.9991 2.00000
143 -2.9552 2.00000
144 -2.9312 2.00000
145 -2.6353 2.00000
146 -2.5569 2.00000
147 -2.4073 2.00000
148 -2.4015 2.00000
149 -2.2926 2.00000
150 -2.2737 2.00000
151 -2.2092 2.00000
152 -2.2033 2.00000
153 -2.1145 2.00000
154 -2.1030 2.00000
155 -2.0553 2.00000
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159 -1.8908 2.00000
160 -1.8578 2.00000
161 -1.7993 2.00000
162 -1.7301 2.00000
163 -1.6554 2.00001
164 -0.9722 1.21173
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170 1.5001 -0.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.1691 2.00000
3 -24.0217 2.00000
4 -23.3147 2.00000
5 -23.0211 2.00000
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160 -1.3267 2.02187
161 -1.3132 2.02653
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30400.57638-36132.50595 29924.34041 32.07005 104.76360 -2.49162
Hartree 34799.30382-29758.52879 33841.06262 -2.14952 94.00614 11.74714
E(xc) -1328.33175 -1329.92867 -1327.69242 0.25822 -0.11096 -0.25610
Local -69457.44109 61624.77369-67987.31414 -29.55908 -202.44441 -17.12896
n-local 889.00132 907.69141 907.97535 -1.23323 0.74895 4.14154
augment -22.39350 -20.71142 -24.03169 -0.03355 -0.07845 0.85448
Kinetic 4567.14369 4547.23026 4504.13793 -0.21992 3.37461 2.29734
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5844628 -17.4228256 -16.9652943 -0.8670439 0.2594877 -0.8361926
in kB -5.7775191 -13.2719627 -12.9234350 -0.6604770 0.1976666 -0.6369757
external PRESSURE = -10.6576389 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.529E+01 0.921E+00 0.463E+01 0.618E-05 -.336E-03 0.124E-04
-.247E+02 -.124E+03 0.242E+02 0.294E+02 0.130E+03 -.245E+02 -.467E+01 -.628E+01 0.300E+00 0.140E-03 0.163E-02 0.344E-03
0.379E+02 -.845E+02 0.310E+02 -.431E+02 0.855E+02 -.353E+02 0.520E+01 -.980E+00 0.437E+01 0.140E-03 0.103E-02 0.287E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.831E+00 -.470E+01 0.709E-04 -.347E-03 0.347E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 0.668E-04 -.502E-03 -.668E-04
0.328E+02 -.851E+02 -.321E+02 -.376E+02 0.861E+02 0.366E+02 0.486E+01 -.972E+00 -.443E+01 -.460E-03 0.991E-03 0.398E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.358E+02 -.531E+01 0.860E+00 -.470E+01 0.400E-04 -.499E-03 0.498E-04
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.350E+02 -.528E+01 0.860E+00 0.466E+01 0.374E-04 -.337E-03 -.220E-04
-.109E+01 -.533E+02 0.101E+02 0.134E+01 0.454E+02 -.112E+02 -.297E+00 0.734E+01 0.109E+01 0.444E-04 -.284E-02 -.237E-04
0.244E+02 -.595E+03 -.552E+02 -.293E+02 0.609E+03 0.550E+02 0.489E+01 -.138E+02 0.176E+00 0.219E-03 0.160E-02 0.151E-02
-.204E+03 -.823E+03 -.577E+02 0.249E+03 0.838E+03 0.504E+02 -.448E+02 -.147E+02 0.732E+01 -.789E-02 0.644E-02 -.573E-02
0.123E+03 -.865E+03 0.338E+03 -.141E+03 0.882E+03 -.375E+03 0.180E+02 -.174E+02 0.372E+02 0.427E-02 0.493E-02 0.844E-02
0.464E+02 -.805E+03 -.325E+03 -.582E+02 0.819E+03 0.369E+03 0.119E+02 -.146E+02 -.435E+02 -.376E-02 0.635E-02 -.120E-01
0.185E+03 -.763E+03 -.338E+02 -.207E+03 0.774E+03 0.410E+02 0.220E+02 -.110E+02 -.717E+01 0.930E-02 0.100E-01 0.428E-02
0.143E+02 -.828E+03 -.288E+02 -.165E+02 0.876E+03 0.358E+02 0.224E+01 -.472E+02 -.693E+01 0.152E-03 -.110E-01 -.726E-03
-.238E+03 -.693E+03 0.235E+03 0.271E+03 0.695E+03 -.249E+03 -.329E+02 -.262E+01 0.142E+02 -.351E-02 0.115E-01 0.148E-01
-----------------------------------------------------------------------------------------------
-.806E+02 0.706E+02 0.402E+02 -.568E-13 -.227E-12 0.114E-12 0.806E+02 -.707E+02 -.401E+02 -.133E-02 0.120E+00 0.974E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51015 7.80131 0.67655 0.002845 -0.000274 0.005968
6.51525 9.75962 4.81513 0.002357 -0.003873 -0.002851
0.76253 7.79275 2.08561 0.002098 -0.000816 -0.002451
0.76343 9.71649 3.44209 0.003195 -0.002489 0.010147
6.59215 13.75258 4.76559 0.001302 0.004558 0.008830
0.79021 13.61931 3.30203 0.044032 0.026347 0.037186
6.49115 11.62908 0.72262 0.029218 -0.010914 -0.004236
6.48247 5.82675 4.79275 0.000426 -0.001154 -0.003536
0.76095 11.61741 2.08280 0.010040 -0.005812 0.008008
0.73310 5.80645 3.39861 0.000799 -0.000687 0.003323
2.68988 16.68262 5.61084 -0.311209 0.223471 0.030372
6.51523 7.80825 6.12404 0.000012 -0.004079 0.007950
6.50877 9.74513 10.17616 0.004365 -0.013770 -0.006896
0.76502 7.84304 7.52947 0.002584 0.000226 -0.005192
0.77099 9.83435 8.81287 0.004902 0.012200 -0.001665
6.53238 13.61472 10.30570 0.013872 0.016817 0.010295
0.79672 13.75522 8.89415 -0.006601 -0.062748 0.016298
6.52328 11.76407 6.06796 0.002858 -0.021770 0.022950
6.48268 5.80835 10.21465 0.001699 0.000284 -0.003314
0.77641 11.81523 7.47895 0.002772 0.043252 0.012365
0.73681 5.83917 8.83121 0.001709 -0.001054 0.006111
2.67930 7.80164 0.67789 0.000543 0.001367 0.005345
2.68387 9.74520 4.80451 -0.002622 0.047339 0.009366
4.59527 7.80779 2.08542 0.000522 -0.009157 -0.004707
4.60378 9.73098 3.44664 -0.001896 -0.008981 0.008003
2.68772 13.70562 4.72546 0.038770 -0.104077 -0.104046
4.65100 13.73490 3.38681 0.005738 -0.010696 -0.013459
2.71494 11.62458 0.74896 -0.014419 -0.010646 -0.002497
2.64756 5.81717 4.79146 0.002003 0.004719 -0.006552
4.61677 11.68717 2.16741 -0.001161 -0.030999 -0.023007
4.56557 5.82068 3.40142 0.002130 -0.003121 0.002542
2.67510 7.79780 6.12097 0.001216 0.014881 0.003898
2.69272 9.74930 10.18422 -0.004633 -0.004084 -0.005864
4.59404 7.82035 7.51610 -0.000456 -0.001079 -0.001527
4.60002 9.79972 8.80019 -0.004068 -0.004382 0.012563
2.71496 13.60417 10.33413 -0.008921 0.008827 0.005065
4.60636 13.71356 8.87504 -0.001227 0.123224 -0.067716
2.69516 11.74077 6.07341 -0.003540 0.077807 -0.011943
2.65292 5.80846 10.21618 0.003741 -0.001347 -0.003200
4.61033 11.77792 7.48541 -0.007488 -0.004192 -0.005897
4.56718 5.82646 8.82792 0.000779 -0.000641 0.002907
4.53369 16.78678 8.05429 -0.077313 -0.063216 0.090646
2.55333 15.00421 5.67572 -0.103678 -0.331931 0.145954
0.86724 14.92979 2.25866 0.006050 -0.005134 0.002135
2.56598 4.51038 5.85502 0.000822 0.006957 0.000165
0.64797 4.49581 2.33989 0.001039 -0.000129 0.001214
2.78700 14.93096 0.50617 0.017463 -0.015307 -0.004164
0.83709 15.30270 8.46726 -0.012748 0.074209 -0.018126
2.56611 4.50415 0.44497 0.000115 0.001309 -0.001744
0.65138 4.55965 7.73568 -0.000798 0.002115 0.002381
6.69685 14.96826 5.85474 0.064133 -0.029808 -0.000740
4.72691 14.97969 2.27146 0.022030 -0.005219 0.004192
6.39559 4.52329 5.86003 0.000009 -0.001803 -0.001838
4.48325 4.51230 2.33966 -0.000308 -0.000055 -0.000042
6.60241 14.94717 0.47320 0.015884 -0.016428 -0.009889
4.56831 15.11905 8.05408 -0.023566 0.023716 0.060049
6.39773 4.50397 0.44316 -0.000021 0.000787 -0.001678
4.48096 4.54015 7.74055 0.000570 -0.000049 0.001929
0.10070 15.05379 1.61462 -0.021953 0.007279 -0.019203
7.15525 4.44113 6.51273 0.003725 -0.001270 0.001143
1.40662 4.40601 1.68852 0.003390 -0.002674 -0.002004
2.01918 15.04806 1.15908 0.000846 0.004849 0.001371
0.82719 15.86411 7.63904 0.144545 0.033323 -0.106982
7.15630 4.41104 1.09445 0.003661 -0.002549 0.000617
1.41429 4.46115 7.08872 0.003438 -0.002121 -0.001963
7.30028 15.74782 5.78930 -0.011227 0.048105 -0.025303
3.94885 15.08577 1.63621 -0.019124 0.011997 0.008988
3.32448 4.42558 6.50821 0.004996 -0.001220 0.000936
5.24162 4.41999 1.68813 0.003030 -0.001155 -0.001436
5.84908 15.05502 1.14410 -0.037395 0.024063 0.022770
3.32474 4.41531 1.09664 0.003111 -0.001958 0.001743
5.24219 4.45028 7.09034 0.004140 -0.004424 -0.002107
3.38214 19.06021 7.02928 -0.049711 -0.568397 0.016374
3.41627 17.43796 6.97831 0.001666 0.010358 -0.017092
6.04699 17.23545 7.81303 -0.131818 0.033188 -0.038580
2.02582 17.27365 4.25558 0.079204 0.077941 0.094120
4.15440 17.22124 9.54476 0.061421 -0.049154 0.095176
1.06758 16.79072 6.36120 0.108621 -0.142405 0.023101
3.34256 20.01209 7.16614 -0.005637 0.794113 0.056529
4.23767 16.66569 4.93256 0.123103 -0.190381 -0.327575
-----------------------------------------------------------------------------------
total drift: 0.019208 0.017523 0.071419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9505283761 eV
energy without entropy= -445.8721668204 energy(sigma->0) = -445.92440786
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.172 1.796
6 0.713 0.920 0.153 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.598 0.900 0.464 1.962
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.904 0.153 1.775
17 0.709 0.906 0.186 1.801
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.725 0.924 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.706 0.925 0.184 1.816
27 0.714 0.903 0.152 1.770
28 0.727 0.938 0.059 1.724
29 0.706 0.914 0.148 1.769
30 0.728 0.928 0.058 1.715
31 0.707 0.915 0.148 1.769
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.778
37 0.707 0.902 0.174 1.783
38 0.727 0.919 0.055 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.950 0.480 2.059
43 1.243 2.963 0.006 4.212
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.957 0.008 4.205
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.199
52 1.247 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.963 0.005 4.206
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.133 0.006 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.008 0.001 0.144
74 1.010 2.078 0.006 3.095
75 1.475 3.748 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.229
78 1.471 3.737 0.003 5.211
79 1.471 3.751 0.007 5.229
80 1.476 3.730 0.004 5.210
--------------------------------------------------
tot 61.81 110.36 5.05 177.22
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 802.312
User time (sec): 800.088
System time (sec): 2.224
Elapsed time (sec): 802.533
Maximum memory used (kb): 1592812.
Average memory used (kb): N/A
Minor page faults: 178717
Major page faults: 0
Voluntary context switches: 9756