./iterations/neb0_image01_iter16_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 11:36:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 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 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.68 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.348 0.658 0.521- 76 1.59 78 1.62 43 1.64 74 1.68
12 0.848 0.307 0.564- 2 2.36 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 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.34 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.67 16 2.34 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39
21 0.094 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 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.59 75 1.61 56 1.63 74 1.68
43 0.363 0.593 0.519- 11 1.64 26 1.66
44 0.112 0.589 0.213- 59 1.01 6 1.68
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.96 17 1.67
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.018 0.622 0.739- 48 0.96
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.726 0.640- 74 1.07
74 0.471 0.684 0.633- 73 1.07 42 1.68 11 1.68
75 0.808 0.672 0.721- 42 1.61
76 0.391 0.680 0.387- 11 1.59
77 0.562 0.681 0.875- 42 1.59
78 0.142 0.671 0.538- 11 1.62
79 0.421 0.793 0.668- 80 1.64
80 0.579 0.796 0.566- 79 1.64
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)
0.847811180 0.306655400 0.063421320
0.848075880 0.385019220 0.444725770
0.097641660 0.306687920 0.193225980
0.098004660 0.382910400 0.318079610
0.853690790 0.540674420 0.434752570
0.103296550 0.537101240 0.308505600
0.849149280 0.457897550 0.065154420
0.844146750 0.228833380 0.441996550
0.099050420 0.458105800 0.193080480
0.094215460 0.228197280 0.314245240
0.348178670 0.657735450 0.520587420
0.847637710 0.307314520 0.564203550
0.849064630 0.383025410 0.938976580
0.097721190 0.307379930 0.693134720
0.098900790 0.385279770 0.811960430
0.849412560 0.536620680 0.949218160
0.097768690 0.540241590 0.823108770
0.849708050 0.463847870 0.562909190
0.844120330 0.228086370 0.942800360
0.098688750 0.463902280 0.692993860
0.094111020 0.228859760 0.815008100
0.347569590 0.306612390 0.063446810
0.348408810 0.384767790 0.444380960
0.597672320 0.306546100 0.192993970
0.598474790 0.382764120 0.317704250
0.355357270 0.538981740 0.433206140
0.605373080 0.536886070 0.307126800
0.348680370 0.457815190 0.065566780
0.344335090 0.228736620 0.441955800
0.599460600 0.457899920 0.192539870
0.594267210 0.228044550 0.313978200
0.347785980 0.307183070 0.564252880
0.348430230 0.382997530 0.939174420
0.597756610 0.307378200 0.693261180
0.598760800 0.385172250 0.812584720
0.347477410 0.536496830 0.950047850
0.596985850 0.539056480 0.824368280
0.349207610 0.463199130 0.563743430
0.343963160 0.228047830 0.942866180
0.599603270 0.463564430 0.692601660
0.594059310 0.228853540 0.815131230
0.604052250 0.658448400 0.740731500
0.363153330 0.593255820 0.518511030
0.111534800 0.589490900 0.212920870
0.333288600 0.177619020 0.541591920
0.083141290 0.176554370 0.216064500
0.360656120 0.588561360 0.045932020
0.110704800 0.596342170 0.742543790
0.333101370 0.176427280 0.041095700
0.083331250 0.177860950 0.715016870
0.842402920 0.595774470 0.516975860
0.613759840 0.588677390 0.210171610
0.833291820 0.177781160 0.541816510
0.583340780 0.176366460 0.215886300
0.862140570 0.589056140 0.044259860
0.591135560 0.594161280 0.742578110
0.833362880 0.176481470 0.041088030
0.583247460 0.177891690 0.715057330
0.011774110 0.593083430 0.152593540
0.932576170 0.174525740 0.602034510
0.182153480 0.173082110 0.155878130
0.261129590 0.593135740 0.106135100
0.017875440 0.621886360 0.738679260
0.932235120 0.173147110 0.101465730
0.182657990 0.174530990 0.654888800
0.939750180 0.620838150 0.518864910
0.512453670 0.592803280 0.151144550
0.432466890 0.174355660 0.601864550
0.682243590 0.172966540 0.155564280
0.762046940 0.593057020 0.104680350
0.432147760 0.172993750 0.101279300
0.682584170 0.174618690 0.654902450
0.458164700 0.726158380 0.640357140
0.471459550 0.684269970 0.633166130
0.807813450 0.672131350 0.721144240
0.391021000 0.680037280 0.387133510
0.561825650 0.681022680 0.874833750
0.142491260 0.670559760 0.537932950
0.420665480 0.793266970 0.668390120
0.578836480 0.795833030 0.566056140
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)
0.84781118 0.30665540 0.06342132
0.84807588 0.38501922 0.44472577
0.09764166 0.30668792 0.19322598
0.09800466 0.38291040 0.31807961
0.85369079 0.54067442 0.43475257
0.10329655 0.53710124 0.30850560
0.84914928 0.45789755 0.06515442
0.84414675 0.22883338 0.44199655
0.09905042 0.45810580 0.19308048
0.09421546 0.22819728 0.31424524
0.34817867 0.65773545 0.52058742
0.84763771 0.30731452 0.56420355
0.84906463 0.38302541 0.93897658
0.09772119 0.30737993 0.69313472
0.09890079 0.38527977 0.81196043
0.84941256 0.53662068 0.94921816
0.09776869 0.54024159 0.82310877
0.84970805 0.46384787 0.56290919
0.84412033 0.22808637 0.94280036
0.09868875 0.46390228 0.69299386
0.09411102 0.22885976 0.81500810
0.34756959 0.30661239 0.06344681
0.34840881 0.38476779 0.44438096
0.59767232 0.30654610 0.19299397
0.59847479 0.38276412 0.31770425
0.35535727 0.53898174 0.43320614
0.60537308 0.53688607 0.30712680
0.34868037 0.45781519 0.06556678
0.34433509 0.22873662 0.44195580
0.59946060 0.45789992 0.19253987
0.59426721 0.22804455 0.31397820
0.34778598 0.30718307 0.56425288
0.34843023 0.38299753 0.93917442
0.59775661 0.30737820 0.69326118
0.59876080 0.38517225 0.81258472
0.34747741 0.53649683 0.95004785
0.59698585 0.53905648 0.82436828
0.34920761 0.46319913 0.56374343
0.34396316 0.22804783 0.94286618
0.59960327 0.46356443 0.69260166
0.59405931 0.22885354 0.81513123
0.60405225 0.65844840 0.74073150
0.36315333 0.59325582 0.51851103
0.11153480 0.58949090 0.21292087
0.33328860 0.17761902 0.54159192
0.08314129 0.17655437 0.21606450
0.36065612 0.58856136 0.04593202
0.11070480 0.59634217 0.74254379
0.33310137 0.17642728 0.04109570
0.08333125 0.17786095 0.71501687
0.84240292 0.59577447 0.51697586
0.61375984 0.58867739 0.21017161
0.83329182 0.17778116 0.54181651
0.58334078 0.17636646 0.21588630
0.86214057 0.58905614 0.04425986
0.59113556 0.59416128 0.74257811
0.83336288 0.17648147 0.04108803
0.58324746 0.17789169 0.71505733
0.01177411 0.59308343 0.15259354
0.93257617 0.17452574 0.60203451
0.18215348 0.17308211 0.15587813
0.26112959 0.59313574 0.10613510
0.01787544 0.62188636 0.73867926
0.93223512 0.17314711 0.10146573
0.18265799 0.17453099 0.65488880
0.93975018 0.62083815 0.51886491
0.51245367 0.59280328 0.15114455
0.43246689 0.17435566 0.60186455
0.68224359 0.17296654 0.15556428
0.76204694 0.59305702 0.10468035
0.43214776 0.17299375 0.10127930
0.68258417 0.17461869 0.65490245
0.45816470 0.72615838 0.64035714
0.47145955 0.68426997 0.63316613
0.80781345 0.67213135 0.72114424
0.39102100 0.68003728 0.38713351
0.56182565 0.68102268 0.87483375
0.14249126 0.67055976 0.53793295
0.42066548 0.79326697 0.66839012
0.57883648 0.79583303 0.56605614
position of ions in cartesian coordinates (Angst):
6.49686185 7.76641599 0.68731333
6.49889028 9.75107377 4.81960880
0.74823780 7.76723960 2.09404018
0.75101951 9.69766537 3.44711143
6.54191789 13.69322850 4.71152664
0.79157179 13.60273342 3.34335540
6.50711585 11.59680493 0.70609539
6.46878096 5.79547995 4.79003153
0.75903327 11.60207911 2.09246336
0.72198249 5.77936995 3.40555737
2.66812797 16.65793955 5.64174122
6.49553254 7.78310900 6.11442056
6.50646717 9.70057814 10.17593333
0.74884725 7.78476558 7.51168118
0.75788664 9.75767251 8.79942629
6.50913339 13.59056267 10.28692400
0.74921125 13.68226656 8.92024375
6.51139776 11.74750393 6.10039325
6.46857850 5.77656102 10.21737263
0.75626176 11.74888192 7.51015464
0.72118216 5.79614805 8.83245468
2.66346053 7.76532671 0.68758958
2.66989155 9.74470600 4.81587200
4.58002276 7.76364784 2.09152583
4.58617216 9.69396066 3.44304356
2.72313830 13.65035934 4.69476757
4.63903445 13.59728399 3.32841298
2.67197254 11.59471906 0.71056424
2.63867423 5.79302939 4.78958991
4.59372652 11.59686495 2.08660463
4.55392906 5.77550188 3.40266339
2.66511874 7.77977987 6.11495517
2.67005570 9.69987204 10.17807737
4.58066868 7.78472177 7.51305166
4.58836389 9.75494944 8.80619188
2.66275414 13.58742602 10.29591556
4.57476227 13.65225222 8.93389339
2.67601284 11.73107381 6.10943412
2.63582409 5.77558495 10.21808594
4.59481982 11.74032547 7.50590427
4.55233590 5.79599052 8.83378907
4.62891280 16.67599587 8.02749986
2.78288028 15.02491555 5.61923884
0.85470233 14.92956443 2.30747883
2.55402387 4.49841482 5.86937245
0.63712002 4.47145129 2.34154716
2.76374391 14.90602272 0.49777724
0.84834195 15.10308107 8.04714011
2.55258911 4.46823258 0.44536479
0.63857570 4.50454199 7.74882372
6.45541782 15.08870338 5.60260181
4.70330303 14.90896131 2.27768438
6.38559855 4.50252121 5.87180639
4.47019873 4.46669224 2.33961596
6.60666940 14.91855361 0.47965561
4.52993091 15.04784741 8.04751205
6.38614309 4.46960501 0.44528166
4.46948361 4.50532052 7.74926220
0.09022618 15.02054956 1.65369587
7.14642445 4.42007380 6.52440451
1.39586033 4.38351213 1.68929182
2.00106216 15.02187438 1.15021367
0.13698128 15.75001833 8.00525920
7.14381095 4.38515834 1.09961050
1.39972644 4.42020676 7.09720020
7.20139960 15.72347115 5.62307393
3.92698372 15.01345443 1.63799279
3.31403702 4.41576632 6.52256261
5.22810085 4.38058519 1.68589055
5.83964191 15.01988070 1.13444817
3.31159150 4.38127431 1.09759011
5.23071075 4.42242787 7.09734813
3.51096191 18.39083236 6.93971682
3.61284168 17.32995811 6.86178597
6.19035525 17.02253300 7.81522763
2.99643303 17.22276016 4.19546650
4.30532614 17.24771660 9.48080081
1.09192477 16.98273059 5.82971924
3.22360164 20.09043794 7.24351751
4.43568183 20.15542648 6.13449756
--------------------------------------------------------------------------------------------------------
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 810241. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9226. 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 2364
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 : 1704
total energy-change (2. order) : 0.2087956E+04 (-0.1160603E+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 = 21705.59444888
-Hartree energ DENC = -35889.87282098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64456860
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00236800
eigenvalues EBANDS = -537.49946439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.95645299 eV
energy without entropy = 2087.95408500 energy(sigma->0) = 2087.95566366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229174E+04 (-0.2141621E+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 = 21705.59444888
-Hartree energ DENC = -35889.87282098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64456860
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00658851
eigenvalues EBANDS = -2766.67755961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.21742172 eV
energy without entropy = -141.22401023 energy(sigma->0) = -141.21961789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3206132E+03 (-0.3167152E+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 = 21705.59444888
-Hartree energ DENC = -35889.87282098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64456860
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00181696
eigenvalues EBANDS = -3087.28240096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.83066854 eV
energy without entropy = -461.82885158 energy(sigma->0) = -461.83006288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1376840E+02 (-0.1360179E+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 = 21705.59444888
-Hartree energ DENC = -35889.87282098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64456860
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02744159
eigenvalues EBANDS = -3101.02517869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.59907089 eV
energy without entropy = -475.57162931 energy(sigma->0) = -475.58992370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.4606402E+00 (-0.4603410E+00)
number of electron 325.9999813 magnetization
augmentation part 12.3508075 magnetization
Broyden mixing:
rms(total) = 0.43382E+01 rms(broyden)= 0.43351E+01
rms(prec ) = 0.45438E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -35889.87282098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64456860
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02819080
eigenvalues EBANDS = -3101.48506965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.05971107 eV
energy without entropy = -476.03152027 energy(sigma->0) = -476.05031413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1902001E+02 (-0.1959486E+02)
number of electron 325.9999840 magnetization
augmentation part 7.8767967 magnetization
Broyden mixing:
rms(total) = 0.41154E+01 rms(broyden)= 0.41135E+01
rms(prec ) = 0.45160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36274.32299906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.98988920
PAW double counting = 19958.78561409 -19290.41118560
entropy T*S EENTRO = 0.02004255
eigenvalues EBANDS = -2718.57738834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.03970407 eV
energy without entropy = -457.05974662 energy(sigma->0) = -457.04638492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.4849107E+01 (-0.4243309E+01)
number of electron 325.9999849 magnetization
augmentation part 9.6017484 magnetization
Broyden mixing:
rms(total) = 0.21986E+01 rms(broyden)= 0.21960E+01
rms(prec ) = 0.23388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
1.1599 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36317.50678813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37322064
PAW double counting = 23573.05332296 -22902.63818322
entropy T*S EENTRO = -0.02342091
eigenvalues EBANDS = -2670.92507132
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.19059689 eV
energy without entropy = -452.16717599 energy(sigma->0) = -452.18278993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6775013E+01 (-0.9869866E+00)
number of electron 325.9999839 magnetization
augmentation part 9.2830400 magnetization
Broyden mixing:
rms(total) = 0.10572E+01 rms(broyden)= 0.10531E+01
rms(prec ) = 0.10993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
1.5471 0.9343 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36360.86623623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20706518
PAW double counting = 29064.04387498 -28394.57466358
entropy T*S EENTRO = -0.06496532
eigenvalues EBANDS = -2624.63698186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41558374 eV
energy without entropy = -445.35061842 energy(sigma->0) = -445.39392863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3616334E+00 (-0.6010128E+00)
number of electron 325.9999821 magnetization
augmentation part 8.9726995 magnetization
Broyden mixing:
rms(total) = 0.90317E+00 rms(broyden)= 0.89773E+00
rms(prec ) = 0.93437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
1.6148 0.3930 0.9265 0.6468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36387.98261924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.08590319
PAW double counting = 32989.96793623 -32320.90616385
entropy T*S EENTRO = 0.00420644
eigenvalues EBANDS = -2600.69953619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05395032 eV
energy without entropy = -445.05815676 energy(sigma->0) = -445.05535247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6784640E+00 (-0.1049019E+00)
number of electron 325.9999832 magnetization
augmentation part 9.0884735 magnetization
Broyden mixing:
rms(total) = 0.40783E+00 rms(broyden)= 0.40674E+00
rms(prec ) = 0.41925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0910
2.1323 1.3138 1.0700 0.3885 0.5502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36399.66676742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.99247908
PAW double counting = 33768.26843011 -33099.03859669
entropy T*S EENTRO = -0.02674353
eigenvalues EBANDS = -2589.38061095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37548630 eV
energy without entropy = -444.34874278 energy(sigma->0) = -444.36657179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.4509245E+00 (-0.3776493E+00)
number of electron 325.9999849 magnetization
augmentation part 9.7025110 magnetization
Broyden mixing:
rms(total) = 0.12245E+01 rms(broyden)= 0.12154E+01
rms(prec ) = 0.13550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9223
2.2040 0.9998 0.9998 0.5335 0.4543 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36418.45386730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60523100
PAW double counting = 34906.43286279 -34236.91450725
entropy T*S EENTRO = 0.00638784
eigenvalues EBANDS = -2572.97884097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82641079 eV
energy without entropy = -444.83279864 energy(sigma->0) = -444.82854007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5549665E+00 (-0.3216081E+00)
number of electron 325.9999828 magnetization
augmentation part 9.0174382 magnetization
Broyden mixing:
rms(total) = 0.35906E+00 rms(broyden)= 0.33376E+00
rms(prec ) = 0.36019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
2.3246 1.5702 0.8650 0.8650 0.5781 0.3989 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36414.69733211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98024734
PAW double counting = 35095.31296150 -34425.95511825
entropy T*S EENTRO = -0.01177530
eigenvalues EBANDS = -2576.37675054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27144429 eV
energy without entropy = -444.25966898 energy(sigma->0) = -444.26751919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1019607E+00 (-0.3597902E-01)
number of electron 325.9999832 magnetization
augmentation part 9.1346048 magnetization
Broyden mixing:
rms(total) = 0.43884E-01 rms(broyden)= 0.43777E-01
rms(prec ) = 0.49564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
2.0920 2.0920 0.9183 0.9183 0.7966 0.5692 0.3999 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36417.25198274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07091530
PAW double counting = 35074.51945686 -34405.01505024
entropy T*S EENTRO = -0.01838282
eigenvalues EBANDS = -2574.15468448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37340502 eV
energy without entropy = -444.35502219 energy(sigma->0) = -444.36727741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4766241E-03 (-0.1526677E-02)
number of electron 325.9999832 magnetization
augmentation part 9.1379517 magnetization
Broyden mixing:
rms(total) = 0.30615E-01 rms(broyden)= 0.30576E-01
rms(prec ) = 0.33914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
2.4254 2.1481 0.9684 0.9684 0.9657 0.8170 0.5683 0.4004 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36417.13143895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08114705
PAW double counting = 34994.51041409 -34324.96117164
entropy T*S EENTRO = -0.01902728
eigenvalues EBANDS = -2574.33012800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37388164 eV
energy without entropy = -444.35485436 energy(sigma->0) = -444.36753921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.5267697E-02 (-0.1160404E-02)
number of electron 325.9999832 magnetization
augmentation part 9.1628702 magnetization
Broyden mixing:
rms(total) = 0.43063E-01 rms(broyden)= 0.42811E-01
rms(prec ) = 0.47956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
2.4919 2.4919 1.3467 0.8541 0.8541 0.8765 0.7673 0.5624 0.4006 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36418.52897468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16035325
PAW double counting = 34944.13385581 -34274.55167426
entropy T*S EENTRO = -0.02060923
eigenvalues EBANDS = -2573.04842331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37914934 eV
energy without entropy = -444.35854011 energy(sigma->0) = -444.37227959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1504992E-02 (-0.1851106E-03)
number of electron 325.9999832 magnetization
augmentation part 9.1468381 magnetization
Broyden mixing:
rms(total) = 0.10138E-01 rms(broyden)= 0.97449E-02
rms(prec ) = 0.12287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
2.8632 2.4867 1.5157 0.9076 0.9076 0.9237 0.7590 0.7590 0.4006 0.5586
0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36419.24521324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20270743
PAW double counting = 34902.97711549 -34233.39738990
entropy T*S EENTRO = -0.01880293
eigenvalues EBANDS = -2572.37539427
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38065433 eV
energy without entropy = -444.36185140 energy(sigma->0) = -444.37438669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2359635E-02 (-0.7263236E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1405003 magnetization
Broyden mixing:
rms(total) = 0.10393E-01 rms(broyden)= 0.10233E-01
rms(prec ) = 0.11932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.9275 2.5577 1.5505 1.0810 1.0810 0.9656 0.8201 0.8201 0.4006 0.5633
0.7140 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36419.71088253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23082897
PAW double counting = 34890.12141042 -34220.54115114
entropy T*S EENTRO = -0.01901353
eigenvalues EBANDS = -2571.94052923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38301396 eV
energy without entropy = -444.36400043 energy(sigma->0) = -444.37667612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1677617E-02 (-0.3910986E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1392906 magnetization
Broyden mixing:
rms(total) = 0.13489E-01 rms(broyden)= 0.13463E-01
rms(prec ) = 0.14971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
3.1909 2.4522 2.0234 1.2865 1.2865 0.9475 0.9475 0.8443 0.8443 0.4006
0.5623 0.7089 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36419.92466662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23420986
PAW double counting = 34883.67537073 -34214.09535513
entropy T*S EENTRO = -0.01924524
eigenvalues EBANDS = -2571.73132825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38469158 eV
energy without entropy = -444.36544634 energy(sigma->0) = -444.37827650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2541449E-02 (-0.4113975E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1426706 magnetization
Broyden mixing:
rms(total) = 0.49126E-02 rms(broyden)= 0.48792E-02
rms(prec ) = 0.55760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
3.3820 2.4466 2.4466 1.1882 1.1882 1.0627 0.9523 0.9523 0.8703 0.8703
0.4006 0.5623 0.7173 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36420.55357727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24859754
PAW double counting = 34886.07364762 -34216.49737630
entropy T*S EENTRO = -0.01891617
eigenvalues EBANDS = -2571.11593154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38723303 eV
energy without entropy = -444.36831686 energy(sigma->0) = -444.38092764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1152172E-02 (-0.1666413E-04)
number of electron 325.9999832 magnetization
augmentation part 9.1446848 magnetization
Broyden mixing:
rms(total) = 0.27537E-02 rms(broyden)= 0.27297E-02
rms(prec ) = 0.31421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
3.4194 2.4922 2.4922 1.1891 1.1891 1.1674 1.1674 0.9196 0.9196 0.8301
0.8301 0.4006 0.5623 0.7049 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36420.72700547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24811988
PAW double counting = 34887.87204421 -34218.29608856
entropy T*S EENTRO = -0.01883221
eigenvalues EBANDS = -2570.94294614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38838520 eV
energy without entropy = -444.36955299 energy(sigma->0) = -444.38210780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4746455E-03 (-0.6444688E-05)
number of electron 325.9999832 magnetization
augmentation part 9.1460491 magnetization
Broyden mixing:
rms(total) = 0.24674E-02 rms(broyden)= 0.24422E-02
rms(prec ) = 0.29072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
4.2151 2.5486 2.5486 1.6283 1.6283 1.0615 1.0615 1.0857 0.9686 0.9686
0.2292 0.4006 0.8422 0.8422 0.5623 0.7113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36420.85385824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24883231
PAW double counting = 34891.85077500 -34222.27522600
entropy T*S EENTRO = -0.01876512
eigenvalues EBANDS = -2570.81694089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38885985 eV
energy without entropy = -444.37009473 energy(sigma->0) = -444.38260481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.7228760E-03 (-0.9214678E-05)
number of electron 325.9999832 magnetization
augmentation part 9.1468805 magnetization
Broyden mixing:
rms(total) = 0.44383E-02 rms(broyden)= 0.44290E-02
rms(prec ) = 0.49357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
5.6491 2.9119 2.2406 2.2406 1.3922 1.3922 1.0416 1.0416 0.2292 0.4006
0.9439 0.9439 0.9825 0.8391 0.8391 0.7106 0.5623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36421.10685112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25096070
PAW double counting = 34895.50252310 -34225.92752433
entropy T*S EENTRO = -0.01873743
eigenvalues EBANDS = -2570.56627674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38958272 eV
energy without entropy = -444.37084529 energy(sigma->0) = -444.38333691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2148123E-03 (-0.5191342E-05)
number of electron 325.9999832 magnetization
augmentation part 9.1468779 magnetization
Broyden mixing:
rms(total) = 0.46437E-02 rms(broyden)= 0.46432E-02
rms(prec ) = 0.51415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4252
6.1930 2.9619 2.3454 2.0058 1.3585 1.3585 1.0826 1.0826 0.2292 0.4006
0.9603 0.9603 0.9871 0.8564 0.8564 0.5623 0.7558 0.6963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36421.14380964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24721868
PAW double counting = 34894.64169145 -34225.06589273
entropy T*S EENTRO = -0.01874400
eigenvalues EBANDS = -2570.52658438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38979754 eV
energy without entropy = -444.37105353 energy(sigma->0) = -444.38354953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2399866E-04 (-0.1155148E-05)
number of electron 325.9999832 magnetization
augmentation part 9.1462740 magnetization
Broyden mixing:
rms(total) = 0.27588E-02 rms(broyden)= 0.27526E-02
rms(prec ) = 0.30423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
6.2063 3.0912 2.3111 2.1231 1.2796 1.2796 1.0816 1.0816 0.9532 0.9532
1.0538 1.0538 1.0492 0.2292 0.4006 0.8419 0.8419 0.5623 0.7095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36421.11689561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24646228
PAW double counting = 34893.68299261 -34224.10674505
entropy T*S EENTRO = -0.01876958
eigenvalues EBANDS = -2570.55318927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38982153 eV
energy without entropy = -444.37105195 energy(sigma->0) = -444.38356501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.5626180E-04 (-0.6049270E-06)
number of electron 325.9999832 magnetization
augmentation part 9.1457652 magnetization
Broyden mixing:
rms(total) = 0.13562E-02 rms(broyden)= 0.13460E-02
rms(prec ) = 0.14924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
6.6521 3.0817 2.3820 2.2568 1.5801 1.5801 1.0850 1.0850 0.2292 1.1494
1.1494 0.4006 0.9584 0.9584 0.5623 0.9781 0.9781 0.8310 0.8310 0.7092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36421.11880553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24656816
PAW double counting = 34894.07256895 -34224.49613432
entropy T*S EENTRO = -0.01879860
eigenvalues EBANDS = -2570.55159954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38987780 eV
energy without entropy = -444.37107920 energy(sigma->0) = -444.38361160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5140333E-04 (-0.5064473E-06)
number of electron 325.9999832 magnetization
augmentation part 9.1452604 magnetization
Broyden mixing:
rms(total) = 0.30201E-03 rms(broyden)= 0.26209E-03
rms(prec ) = 0.29399E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
6.9563 3.1460 2.4897 2.3387 1.6085 1.6085 1.4590 1.0546 1.0546 0.2292
0.4006 1.1118 0.9698 0.9698 0.9705 0.9705 0.5623 0.8417 0.8417 0.8879
0.7085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36421.12566134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24725313
PAW double counting = 34893.98224832 -34224.40567447
entropy T*S EENTRO = -0.01882668
eigenvalues EBANDS = -2570.54559124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38992920 eV
energy without entropy = -444.37110251 energy(sigma->0) = -444.38365364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2340398E-04 (-0.2562519E-06)
number of electron 325.9999832 magnetization
augmentation part 9.1450035 magnetization
Broyden mixing:
rms(total) = 0.48742E-03 rms(broyden)= 0.48063E-03
rms(prec ) = 0.52394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
7.1272 3.0671 2.7759 2.4058 1.6853 1.5092 1.5092 1.1582 1.1582 1.1333
1.1333 0.2292 0.4006 0.9545 0.9545 1.0383 0.5623 0.8458 0.8458 0.7101
0.7901 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36421.12771742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24735941
PAW double counting = 34893.83171340 -34224.25524167
entropy T*S EENTRO = -0.01884069
eigenvalues EBANDS = -2570.54354872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38995260 eV
energy without entropy = -444.37111191 energy(sigma->0) = -444.38367237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1044001E-04 (-0.9715319E-07)
number of electron 325.9999832 magnetization
augmentation part 9.1450865 magnetization
Broyden mixing:
rms(total) = 0.28611E-03 rms(broyden)= 0.28605E-03
rms(prec ) = 0.30951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
7.2019 3.1029 2.8157 2.4057 1.7592 1.5658 1.5658 1.1138 1.1138 1.2041
1.2041 0.2292 0.4006 1.0733 0.5623 0.9765 0.9765 0.9035 0.9035 0.7089
0.8522 0.8369 0.8369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36421.12864026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24720263
PAW double counting = 34893.51663121 -34223.94011649
entropy T*S EENTRO = -0.01883470
eigenvalues EBANDS = -2570.54252853
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38996304 eV
energy without entropy = -444.37112834 energy(sigma->0) = -444.38368481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.6023594E-05 (-0.7114976E-07)
number of electron 325.9999832 magnetization
augmentation part 9.1450865 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21705.59444888
-Hartree energ DENC = -36421.13543815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24733472
PAW double counting = 34893.75114669 -34224.17476242
entropy T*S EENTRO = -0.01882814
eigenvalues EBANDS = -2570.53574486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38996907 eV
energy without entropy = -444.37114092 energy(sigma->0) = -444.38369302
--------------------------------------------------------------------------------------------------------
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 -89.5998 2 -89.6496 3 -89.6012 4 -89.6146 5 -89.7357
6 -89.7588 7 -89.4747 8 -89.9451 9 -89.4832 10 -89.9369
11 -90.5399 12 -89.5760 13 -89.6158 14 -89.5772 15 -89.6532
16 -89.7301 17 -89.7424 18 -89.5875 19 -89.9354 20 -89.5925
21 -89.9444 22 -89.5987 23 -89.6557 24 -89.5998 25 -89.6120
26 -89.8761 27 -89.7138 28 -89.4564 29 -89.9465 30 -89.4590
31 -89.9382 32 -89.5783 33 -89.6149 34 -89.5796 35 -89.6602
36 -89.6956 37 -89.8656 38 -89.6163 39 -89.9353 40 -89.6169
41 -89.9447 42 -90.4981 43 -76.5052 44 -76.6112 45 -76.7382
46 -76.7439 47 -76.5319 48 -76.2690 49 -76.7431 50 -76.7394
51 -76.3160 52 -76.5607 53 -76.7367 54 -76.7411 55 -76.5626
56 -76.5066 57 -76.7427 58 -76.7367 59 -39.8237 60 -40.0414
61 -40.0762 62 -39.7497 63 -40.3647 64 -40.0722 65 -40.0465
66 -40.1900 67 -39.7343 68 -40.0466 69 -40.0716 70 -39.7153
71 -40.0749 72 -40.0422 73 -38.3952 74 -68.4439 75 -80.8806
76 -80.6828 77 -80.6017 78 -80.9072 79 -79.8865 80 -79.6251
E-fermi : -0.5769 XC(G=0): -5.5639 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2472 2.00000
2 -25.1989 2.00000
3 -24.6931 2.00000
4 -24.6230 2.00000
5 -23.9765 2.00000
6 -21.4795 2.00000
7 -21.4364 2.00000
8 -21.3731 2.00000
9 -20.9478 2.00000
10 -20.9475 2.00000
11 -20.9427 2.00000
12 -20.9421 2.00000
13 -20.8973 2.00000
14 -20.8117 2.00000
15 -20.7652 2.00000
16 -20.6578 2.00000
17 -20.5843 2.00000
18 -20.5455 2.00000
19 -20.5067 2.00000
20 -20.5006 2.00000
21 -20.4454 2.00000
22 -20.2283 2.00000
23 -16.4345 2.00000
24 -12.1265 2.00000
25 -11.4538 2.00000
26 -11.1333 2.00000
27 -11.0513 2.00000
28 -10.7324 2.00000
29 -10.7252 2.00000
30 -10.4993 2.00000
31 -10.4190 2.00000
32 -10.2159 2.00000
33 -10.2100 2.00000
34 -10.0950 2.00000
35 -10.0816 2.00000
36 -9.9925 2.00000
37 -9.9880 2.00000
38 -9.8546 2.00000
39 -9.8180 2.00000
40 -9.8061 2.00000
41 -9.5229 2.00000
42 -9.4761 2.00000
43 -9.4130 2.00000
44 -9.3925 2.00000
45 -9.2565 2.00000
46 -9.1504 2.00000
47 -9.0825 2.00000
48 -8.9228 2.00000
49 -8.8499 2.00000
50 -8.6893 2.00000
51 -8.6344 2.00000
52 -8.5060 2.00000
53 -8.4519 2.00000
54 -8.2601 2.00000
55 -8.1571 2.00000
56 -8.0273 2.00000
57 -7.9278 2.00000
58 -7.7750 2.00000
59 -7.6004 2.00000
60 -7.5703 2.00000
61 -7.4706 2.00000
62 -7.4387 2.00000
63 -7.3899 2.00000
64 -7.3668 2.00000
65 -7.1131 2.00000
66 -7.0452 2.00000
67 -6.9628 2.00000
68 -6.8918 2.00000
69 -6.8829 2.00000
70 -6.7987 2.00000
71 -6.7415 2.00000
72 -6.6783 2.00000
73 -6.6029 2.00000
74 -6.5932 2.00000
75 -6.5295 2.00000
76 -6.4508 2.00000
77 -6.3946 2.00000
78 -6.3446 2.00000
79 -6.1763 2.00000
80 -6.1038 2.00000
81 -6.0416 2.00000
82 -5.9114 2.00000
83 -5.7788 2.00000
84 -5.7652 2.00000
85 -5.6153 2.00000
86 -5.5723 2.00000
87 -5.5292 2.00000
88 -5.5061 2.00000
89 -5.4647 2.00000
90 -5.4444 2.00000
91 -5.3377 2.00000
92 -5.2403 2.00000
93 -5.1956 2.00000
94 -5.1566 2.00000
95 -5.0693 2.00000
96 -4.9388 2.00000
97 -4.9224 2.00000
98 -4.8438 2.00000
99 -4.7692 2.00000
100 -4.7661 2.00000
101 -4.7563 2.00000
102 -4.7435 2.00000
103 -4.5880 2.00000
104 -4.5577 2.00000
105 -4.5001 2.00000
106 -4.4606 2.00000
107 -4.4396 2.00000
108 -4.4217 2.00000
109 -4.4044 2.00000
110 -4.3834 2.00000
111 -4.3414 2.00000
112 -4.3056 2.00000
113 -4.2762 2.00000
114 -4.2090 2.00000
115 -4.1865 2.00000
116 -4.1762 2.00000
117 -4.1625 2.00000
118 -4.0609 2.00000
119 -4.0443 2.00000
120 -3.9739 2.00000
121 -3.9352 2.00000
122 -3.8990 2.00000
123 -3.8603 2.00000
124 -3.8510 2.00000
125 -3.7696 2.00000
126 -3.5439 2.00000
127 -3.4983 2.00000
128 -3.4845 2.00000
129 -3.4757 2.00000
130 -3.3828 2.00000
131 -3.3209 2.00000
132 -3.2875 2.00000
133 -3.2437 2.00000
134 -3.2260 2.00000
135 -3.2066 2.00000
136 -2.9618 2.00000
137 -2.9210 2.00000
138 -2.5231 2.00000
139 -2.4322 2.00000
140 -2.4043 2.00000
141 -2.3219 2.00000
142 -2.2554 2.00000
143 -2.2286 2.00000
144 -2.1669 2.00000
145 -2.1001 2.00000
146 -2.0951 2.00000
147 -2.0768 2.00000
148 -2.0610 2.00000
149 -2.0153 2.00000
150 -2.0053 2.00000
151 -1.9834 2.00000
152 -1.9278 2.00000
153 -1.8690 2.00000
154 -1.8446 2.00000
155 -1.7281 2.00000
156 -1.7114 2.00000
157 -1.5627 2.00000
158 -1.5453 2.00000
159 -1.4241 2.00000
160 -1.2117 2.00007
161 -1.0089 2.00923
162 -0.7532 2.01600
163 -0.5064 0.44195
164 -0.4378 0.08309
165 0.5383 -0.00000
166 0.8651 -0.00000
167 0.8708 -0.00000
168 0.9335 -0.00000
169 0.9361 -0.00000
170 0.9416 -0.00000
171 1.1142 -0.00000
172 1.1417 -0.00000
173 1.1712 -0.00000
174 1.2282 -0.00000
175 1.2786 -0.00000
176 1.4422 -0.00000
177 1.4575 -0.00000
178 1.6052 -0.00000
179 1.7647 -0.00000
180 1.8009 -0.00000
181 1.9279 -0.00000
182 1.9324 -0.00000
183 2.3011 -0.00000
184 2.3063 -0.00000
185 2.3783 -0.00000
186 2.4586 -0.00000
187 2.4618 -0.00000
188 2.5002 -0.00000
189 2.6257 -0.00000
190 2.6744 -0.00000
191 2.6864 -0.00000
192 2.7144 -0.00000
193 2.7509 -0.00000
194 2.7596 -0.00000
195 2.7741 -0.00000
196 3.0424 -0.00000
197 3.0512 -0.00000
198 3.1205 -0.00000
199 3.2141 -0.00000
200 3.3930 -0.00000
201 3.4025 -0.00000
202 3.4096 -0.00000
203 3.4343 -0.00000
204 3.4380 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2445 2.00000
2 -25.2002 2.00000
3 -24.6927 2.00000
4 -24.6225 2.00000
5 -23.9756 2.00000
6 -21.3221 2.00000
7 -21.3203 2.00000
8 -21.2892 2.00000
9 -21.2874 2.00000
10 -21.2112 2.00000
11 -21.1898 2.00000
12 -20.8969 2.00000
13 -20.6323 2.00000
14 -20.6279 2.00000
15 -20.6255 2.00000
16 -20.6236 2.00000
17 -20.5873 2.00000
18 -20.5850 2.00000
19 -20.5342 2.00000
20 -20.5022 2.00000
21 -20.4030 2.00000
22 -20.3670 2.00000
23 -16.4340 2.00000
24 -11.6004 2.00000
25 -11.5915 2.00000
26 -10.9957 2.00000
27 -10.9585 2.00000
28 -10.7777 2.00000
29 -10.7056 2.00000
30 -10.5968 2.00000
31 -10.5827 2.00000
32 -10.5440 2.00000
33 -10.4084 2.00000
34 -10.3496 2.00000
35 -10.2827 2.00000
36 -10.1385 2.00000
37 -10.0758 2.00000
38 -10.0488 2.00000
39 -10.0122 2.00000
40 -9.6032 2.00000
41 -9.5605 2.00000
42 -9.4500 2.00000
43 -9.3845 2.00000
44 -9.3211 2.00000
45 -9.2540 2.00000
46 -9.1579 2.00000
47 -9.1551 2.00000
48 -9.1221 2.00000
49 -9.0751 2.00000
50 -8.5886 2.00000
51 -8.4741 2.00000
52 -8.4219 2.00000
53 -8.2234 2.00000
54 -8.2199 2.00000
55 -8.1362 2.00000
56 -8.0643 2.00000
57 -7.9751 2.00000
58 -7.8302 2.00000
59 -7.6138 2.00000
60 -7.3465 2.00000
61 -7.3265 2.00000
62 -7.2897 2.00000
63 -7.2799 2.00000
64 -7.1872 2.00000
65 -7.1550 2.00000
66 -7.1191 2.00000
67 -6.9997 2.00000
68 -6.9019 2.00000
69 -6.8655 2.00000
70 -6.6372 2.00000
71 -6.5252 2.00000
72 -6.4387 2.00000
73 -6.4207 2.00000
74 -6.3855 2.00000
75 -6.2904 2.00000
76 -6.1662 2.00000
77 -5.9582 2.00000
78 -5.8474 2.00000
79 -5.8076 2.00000
80 -5.7874 2.00000
81 -5.7562 2.00000
82 -5.7346 2.00000
83 -5.6612 2.00000
84 -5.6495 2.00000
85 -5.6004 2.00000
86 -5.4998 2.00000
87 -5.4450 2.00000
88 -5.4196 2.00000
89 -5.2481 2.00000
90 -5.2295 2.00000
91 -5.2176 2.00000
92 -5.1918 2.00000
93 -5.1392 2.00000
94 -5.1261 2.00000
95 -5.1031 2.00000
96 -4.9850 2.00000
97 -4.9682 2.00000
98 -4.9284 2.00000
99 -4.9110 2.00000
100 -4.8540 2.00000
101 -4.7829 2.00000
102 -4.7665 2.00000
103 -4.7418 2.00000
104 -4.6995 2.00000
105 -4.6713 2.00000
106 -4.6488 2.00000
107 -4.5697 2.00000
108 -4.4985 2.00000
109 -4.4454 2.00000
110 -4.3848 2.00000
111 -4.3644 2.00000
112 -4.3202 2.00000
113 -4.2939 2.00000
114 -4.2624 2.00000
115 -4.2124 2.00000
116 -4.1677 2.00000
117 -4.1141 2.00000
118 -4.1043 2.00000
119 -4.0909 2.00000
120 -4.0423 2.00000
121 -3.9897 2.00000
122 -3.9568 2.00000
123 -3.8618 2.00000
124 -3.8227 2.00000
125 -3.7470 2.00000
126 -3.7128 2.00000
127 -3.6660 2.00000
128 -3.6498 2.00000
129 -3.5972 2.00000
130 -3.5724 2.00000
131 -3.4612 2.00000
132 -3.4161 2.00000
133 -3.2414 2.00000
134 -3.2097 2.00000
135 -3.1279 2.00000
136 -3.1041 2.00000
137 -3.0276 2.00000
138 -3.0251 2.00000
139 -2.8714 2.00000
140 -2.8547 2.00000
141 -2.8453 2.00000
142 -2.7981 2.00000
143 -2.6813 2.00000
144 -2.6377 2.00000
145 -2.5218 2.00000
146 -2.4714 2.00000
147 -2.4069 2.00000
148 -2.2544 2.00000
149 -2.1498 2.00000
150 -2.0963 2.00000
151 -2.0934 2.00000
152 -1.9946 2.00000
153 -1.9795 2.00000
154 -1.9443 2.00000
155 -1.9312 2.00000
156 -1.8059 2.00000
157 -1.7982 2.00000
158 -1.7086 2.00000
159 -1.6856 2.00000
160 -1.6271 2.00000
161 -1.6137 2.00000
162 -1.4763 2.00000
163 -1.4646 2.00000
164 -0.5049 0.43227
165 0.6065 -0.00000
166 0.6118 -0.00000
167 1.0796 -0.00000
168 1.0815 -0.00000
169 1.7833 -0.00000
170 1.7912 -0.00000
171 1.8413 -0.00000
172 1.8505 -0.00000
173 1.8666 -0.00000
174 1.8746 -0.00000
175 2.0259 -0.00000
176 2.0287 -0.00000
177 2.2248 -0.00000
178 2.2331 -0.00000
179 2.4211 -0.00000
180 2.4284 -0.00000
181 2.4914 -0.00000
182 2.4963 -0.00000
183 2.5952 -0.00000
184 2.6067 -0.00000
185 2.6192 -0.00000
186 2.6293 -0.00000
187 2.6337 -0.00000
188 2.6454 -0.00000
189 2.8376 -0.00000
190 2.8398 -0.00000
191 2.8724 -0.00000
192 2.8779 -0.00000
193 3.0489 -0.00000
194 3.0662 -0.00000
195 3.5718 -0.00000
196 3.5751 -0.00000
197 3.6449 -0.00000
198 3.6562 -0.00000
199 3.7256 -0.00000
200 3.7277 -0.00000
201 3.7426 -0.00000
202 3.7503 -0.00000
203 3.8575 -0.00000
204 3.8635 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2466 2.00000
2 -25.1982 2.00000
3 -24.6928 2.00000
4 -24.6228 2.00000
5 -23.9763 2.00000
6 -21.4624 2.00000
7 -21.4544 2.00000
8 -21.3727 2.00000
9 -20.9474 2.00000
10 -20.9471 2.00000
11 -20.9429 2.00000
12 -20.9423 2.00000
13 -20.8965 2.00000
14 -20.8116 2.00000
15 -20.7651 2.00000
16 -20.6629 2.00000
17 -20.5841 2.00000
18 -20.5438 2.00000
19 -20.4945 2.00000
20 -20.4848 2.00000
21 -20.4655 2.00000
22 -20.2303 2.00000
23 -16.4344 2.00000
24 -11.8772 2.00000
25 -11.8469 2.00000
26 -11.2417 2.00000
27 -11.2082 2.00000
28 -10.6315 2.00000
29 -10.5668 2.00000
30 -10.2915 2.00000
31 -10.1876 2.00000
32 -10.1026 2.00000
33 -10.0969 2.00000
34 -10.0367 2.00000
35 -9.9812 2.00000
36 -9.9354 2.00000
37 -9.9177 2.00000
38 -9.8952 2.00000
39 -9.8618 2.00000
40 -9.8284 2.00000
41 -9.8165 2.00000
42 -9.5403 2.00000
43 -9.4937 2.00000
44 -9.4347 2.00000
45 -9.4143 2.00000
46 -9.1450 2.00000
47 -9.1029 2.00000
48 -9.0570 2.00000
49 -9.0199 2.00000
50 -8.6968 2.00000
51 -8.5801 2.00000
52 -8.5479 2.00000
53 -8.5290 2.00000
54 -8.2203 2.00000
55 -8.0976 2.00000
56 -8.0330 2.00000
57 -8.0296 2.00000
58 -7.9572 2.00000
59 -7.7184 2.00000
60 -7.5059 2.00000
61 -7.4973 2.00000
62 -7.3827 2.00000
63 -7.2550 2.00000
64 -7.1124 2.00000
65 -7.0447 2.00000
66 -6.9657 2.00000
67 -6.8820 2.00000
68 -6.7962 2.00000
69 -6.7318 2.00000
70 -6.6572 2.00000
71 -6.6152 2.00000
72 -6.6092 2.00000
73 -6.5971 2.00000
74 -6.5782 2.00000
75 -6.5500 2.00000
76 -6.3991 2.00000
77 -6.3923 2.00000
78 -6.3778 2.00000
79 -6.2217 2.00000
80 -6.1460 2.00000
81 -6.0205 2.00000
82 -5.9223 2.00000
83 -5.8618 2.00000
84 -5.8196 2.00000
85 -5.7929 2.00000
86 -5.5657 2.00000
87 -5.5303 2.00000
88 -5.5074 2.00000
89 -5.4487 2.00000
90 -5.2713 2.00000
91 -5.2169 2.00000
92 -5.2047 2.00000
93 -5.1850 2.00000
94 -5.1812 2.00000
95 -5.1737 2.00000
96 -5.1545 2.00000
97 -5.0927 2.00000
98 -5.0140 2.00000
99 -4.9870 2.00000
100 -4.9059 2.00000
101 -4.8834 2.00000
102 -4.7692 2.00000
103 -4.6676 2.00000
104 -4.5754 2.00000
105 -4.5559 2.00000
106 -4.5456 2.00000
107 -4.5196 2.00000
108 -4.4940 2.00000
109 -4.3943 2.00000
110 -4.3678 2.00000
111 -4.2927 2.00000
112 -4.2833 2.00000
113 -4.2628 2.00000
114 -4.2600 2.00000
115 -4.1787 2.00000
116 -4.1587 2.00000
117 -4.1385 2.00000
118 -4.1050 2.00000
119 -4.0692 2.00000
120 -4.0419 2.00000
121 -4.0310 2.00000
122 -3.9467 2.00000
123 -3.7598 2.00000
124 -3.7033 2.00000
125 -3.4107 2.00000
126 -3.3862 2.00000
127 -3.3597 2.00000
128 -3.3396 2.00000
129 -3.2282 2.00000
130 -3.2135 2.00000
131 -3.1979 2.00000
132 -3.1935 2.00000
133 -3.1769 2.00000
134 -3.1325 2.00000
135 -2.9208 2.00000
136 -2.9103 2.00000
137 -2.7417 2.00000
138 -2.7154 2.00000
139 -2.5988 2.00000
140 -2.5448 2.00000
141 -2.5315 2.00000
142 -2.4729 2.00000
143 -2.4516 2.00000
144 -2.4251 2.00000
145 -2.3960 2.00000
146 -2.2542 2.00000
147 -2.1401 2.00000
148 -2.0482 2.00000
149 -2.0089 2.00000
150 -1.9722 2.00000
151 -1.9507 2.00000
152 -1.8472 2.00000
153 -1.8226 2.00000
154 -1.7449 2.00000
155 -1.7359 2.00000
156 -1.4262 2.00000
157 -1.4202 2.00000
158 -1.3657 2.00000
159 -1.3468 2.00000
160 -1.0183 2.00776
161 -1.0084 2.00931
162 -0.8680 2.05920
163 -0.8082 2.06933
164 -0.5057 0.43728
165 0.5800 -0.00000
166 0.6408 -0.00000
167 1.1898 -0.00000
168 1.1968 -0.00000
169 1.2247 -0.00000
170 1.2273 -0.00000
171 1.2883 -0.00000
172 1.3175 -0.00000
173 1.3219 -0.00000
174 1.3238 -0.00000
175 1.3521 -0.00000
176 1.3591 -0.00000
177 1.4092 -0.00000
178 1.4241 -0.00000
179 1.7335 -0.00000
180 1.7465 -0.00000
181 1.8803 -0.00000
182 1.9385 -0.00000
183 1.9788 -0.00000
184 2.0386 -0.00000
185 2.0745 -0.00000
186 2.1048 -0.00000
187 2.2141 -0.00000
188 2.2197 -0.00000
189 2.3261 -0.00000
190 2.3465 -0.00000
191 2.5943 -0.00000
192 2.6961 -0.00000
193 2.7118 -0.00000
194 2.7179 -0.00000
195 2.7478 -0.00000
196 2.7619 -0.00000
197 2.8323 -0.00000
198 2.8678 -0.00000
199 3.1223 -0.00000
200 3.2056 -0.00000
201 3.3207 -0.00000
202 3.3831 -0.00000
203 3.3883 -0.00000
204 3.3977 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2447 2.00000
2 -25.2005 2.00000
3 -24.6929 2.00000
4 -24.6226 2.00000
5 -23.9761 2.00000
6 -21.3086 2.00000
7 -21.3069 2.00000
8 -21.3041 2.00000
9 -21.3023 2.00000
10 -21.2114 2.00000
11 -21.1900 2.00000
12 -20.8969 2.00000
13 -20.6365 2.00000
14 -20.6278 2.00000
15 -20.6145 2.00000
16 -20.6121 2.00000
17 -20.5996 2.00000
18 -20.5971 2.00000
19 -20.5275 2.00000
20 -20.4956 2.00000
21 -20.4057 2.00000
22 -20.3695 2.00000
23 -16.4341 2.00000
24 -11.3683 2.00000
25 -11.3625 2.00000
26 -11.3477 2.00000
27 -11.3297 2.00000
28 -10.8364 2.00000
29 -10.8298 2.00000
30 -10.7765 2.00000
31 -10.7579 2.00000
32 -10.3922 2.00000
33 -10.2845 2.00000
34 -10.1965 2.00000
35 -10.1912 2.00000
36 -9.9298 2.00000
37 -9.6940 2.00000
38 -9.6278 2.00000
39 -9.6177 2.00000
40 -9.6071 2.00000
41 -9.6026 2.00000
42 -9.5801 2.00000
43 -9.5739 2.00000
44 -9.3375 2.00000
45 -9.3109 2.00000
46 -9.2040 2.00000
47 -9.1845 2.00000
48 -9.1647 2.00000
49 -9.1364 2.00000
50 -9.0507 2.00000
51 -8.9963 2.00000
52 -8.5879 2.00000
53 -8.1356 2.00000
54 -7.9914 2.00000
55 -7.9862 2.00000
56 -7.9810 2.00000
57 -7.9762 2.00000
58 -7.9392 2.00000
59 -7.7913 2.00000
60 -7.6806 2.00000
61 -7.4255 2.00000
62 -7.1914 2.00000
63 -7.0283 2.00000
64 -7.0037 2.00000
65 -6.9304 2.00000
66 -6.7989 2.00000
67 -6.7766 2.00000
68 -6.7633 2.00000
69 -6.6736 2.00000
70 -6.6075 2.00000
71 -6.5927 2.00000
72 -6.5619 2.00000
73 -6.5071 2.00000
74 -6.3968 2.00000
75 -6.2804 2.00000
76 -6.2511 2.00000
77 -6.2459 2.00000
78 -6.2154 2.00000
79 -5.9247 2.00000
80 -5.8371 2.00000
81 -5.8112 2.00000
82 -5.8039 2.00000
83 -5.7560 2.00000
84 -5.6354 2.00000
85 -5.5463 2.00000
86 -5.4931 2.00000
87 -5.4671 2.00000
88 -5.3214 2.00000
89 -5.2952 2.00000
90 -5.2817 2.00000
91 -5.2531 2.00000
92 -5.1444 2.00000
93 -5.0972 2.00000
94 -5.0880 2.00000
95 -4.9799 2.00000
96 -4.9675 2.00000
97 -4.9334 2.00000
98 -4.9302 2.00000
99 -4.8899 2.00000
100 -4.8840 2.00000
101 -4.8475 2.00000
102 -4.8339 2.00000
103 -4.7643 2.00000
104 -4.7444 2.00000
105 -4.6731 2.00000
106 -4.6039 2.00000
107 -4.5896 2.00000
108 -4.5496 2.00000
109 -4.3959 2.00000
110 -4.3131 2.00000
111 -4.1782 2.00000
112 -4.1283 2.00000
113 -4.1108 2.00000
114 -4.1009 2.00000
115 -4.0985 2.00000
116 -4.0704 2.00000
117 -4.0212 2.00000
118 -3.9903 2.00000
119 -3.9332 2.00000
120 -3.8716 2.00000
121 -3.8531 2.00000
122 -3.8398 2.00000
123 -3.8204 2.00000
124 -3.8163 2.00000
125 -3.7756 2.00000
126 -3.7592 2.00000
127 -3.7311 2.00000
128 -3.6985 2.00000
129 -3.6393 2.00000
130 -3.6239 2.00000
131 -3.5794 2.00000
132 -3.5213 2.00000
133 -3.4116 2.00000
134 -3.4099 2.00000
135 -3.3564 2.00000
136 -3.2841 2.00000
137 -3.0915 2.00000
138 -3.0502 2.00000
139 -3.0286 2.00000
140 -3.0218 2.00000
141 -2.7076 2.00000
142 -2.7056 2.00000
143 -2.6462 2.00000
144 -2.6400 2.00000
145 -2.5230 2.00000
146 -2.3131 2.00000
147 -2.2804 2.00000
148 -2.2602 2.00000
149 -2.2539 2.00000
150 -2.2203 2.00000
151 -2.2017 2.00000
152 -2.1867 2.00000
153 -2.1747 2.00000
154 -2.1398 2.00000
155 -2.0880 2.00000
156 -1.7066 2.00000
157 -1.6710 2.00000
158 -1.6141 2.00000
159 -1.5917 2.00000
160 -1.5158 2.00000
161 -1.4954 2.00000
162 -1.4784 2.00000
163 -1.4553 2.00000
164 -0.5053 0.43449
165 1.3816 -0.00000
166 1.3856 -0.00000
167 1.3934 -0.00000
168 1.3992 -0.00000
169 1.4663 -0.00000
170 1.4783 -0.00000
171 1.4946 -0.00000
172 1.5004 -0.00000
173 1.5553 -0.00000
174 1.5635 -0.00000
175 1.6153 -0.00000
176 1.6195 -0.00000
177 2.0070 -0.00000
178 2.0088 -0.00000
179 2.0190 -0.00000
180 2.0262 -0.00000
181 2.3643 -0.00000
182 2.3682 -0.00000
183 2.3800 -0.00000
184 2.3913 -0.00000
185 2.8951 -0.00000
186 2.8978 -0.00000
187 2.9364 -0.00000
188 2.9575 -0.00000
189 3.0133 -0.00000
190 3.0174 -0.00000
191 3.0734 -0.00000
192 3.1002 -0.00000
193 3.3678 -0.00000
194 3.3750 -0.00000
195 3.3769 -0.00000
196 3.3861 -0.00000
197 3.5436 -0.00000
198 3.5574 -0.00000
199 3.5790 -0.00000
200 3.5950 -0.00000
201 3.9950 -0.00000
202 4.0021 -0.00000
203 4.0246 -0.00000
204 4.0286 -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
19.164 26.742 0.001 0.001 0.000 0.003 0.002 0.000
26.742 37.321 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.291 -0.000 -0.000 8.002 -0.001 -0.000
0.001 0.002 -0.000 4.291 -0.000 -0.001 8.002 -0.000
0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.002
0.003 0.004 8.002 -0.001 -0.000 14.932 -0.001 -0.000
0.002 0.003 -0.001 8.002 -0.000 -0.001 14.932 -0.000
0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.932
total augmentation occupancy for first ion, spin component: 1
5.544 -2.070 -0.000 0.019 -0.001 0.003 -0.004 0.000
-2.070 0.886 -0.016 -0.027 0.001 0.002 0.005 -0.000
-0.000 -0.016 2.983 0.003 0.010 -0.667 0.003 -0.003
0.019 -0.027 0.003 2.901 0.006 0.004 -0.651 -0.002
-0.001 0.001 0.010 0.006 2.876 -0.003 -0.002 -0.639
0.003 0.002 -0.667 0.004 -0.003 0.157 -0.002 0.001
-0.004 0.005 0.003 -0.651 -0.002 -0.002 0.154 0.000
0.000 -0.000 -0.003 -0.002 -0.639 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 27711.08275-33099.16432 27093.61046 45.37913 -45.36066 -151.57658
Hartree 32124.06066-26826.15974 31123.22027 41.47613 -46.51866 -97.34740
E(xc) -1327.75649 -1329.35127 -1327.25081 0.02222 0.04326 -0.20096
Local -64077.24029 55645.38971-62449.35797 -97.04024 92.48220 225.03319
n-local 898.33234 906.74584 908.55028 -1.22272 0.05748 -0.00260
augment -27.44890 -17.25937 -25.00741 0.40046 0.18633 5.34984
Kinetic 4551.65456 4555.08573 4512.06296 10.27754 -1.11877 17.50390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7587194 -20.1567757 -19.6155594 -0.7074815 -0.2288186 -1.2406101
in kB -2.1014743 -15.3545689 -14.9422935 -0.5389291 -0.1743042 -0.9450437
external PRESSURE = -10.7994456 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
-----------------------------------------------------------------------------------------------
-.254E+00 0.138E+03 0.262E+01 0.232E+00 -.139E+03 -.306E+01 0.209E-01 0.525E+00 0.446E+00 -.383E-06 0.216E-03 -.151E-04
-.117E+00 0.789E+02 -.255E+01 0.127E+00 -.792E+02 0.221E+01 -.122E-01 0.269E+00 0.337E+00 -.258E-05 0.176E-03 -.598E-04
-.223E+00 0.138E+03 -.254E+01 0.192E+00 -.139E+03 0.298E+01 0.311E-01 0.514E+00 -.441E+00 0.760E-06 0.231E-03 -.144E-04
0.341E+00 0.845E+02 -.120E+01 -.358E+00 -.841E+02 0.113E+01 0.148E-01 -.445E+00 0.707E-01 0.176E-05 0.172E-03 -.214E-04
-.378E+01 -.337E+02 0.469E+02 0.454E+01 0.342E+02 -.490E+02 -.766E+00 -.548E+00 0.208E+01 -.421E-04 0.690E-04 0.249E-03
0.999E+01 -.432E+02 -.347E+02 -.102E+02 0.422E+02 0.365E+02 0.260E+00 0.995E+00 -.180E+01 0.826E-05 -.132E-03 -.248E-04
-.143E+01 0.255E+02 0.886E+00 0.137E+01 -.248E+02 -.158E+01 0.672E-01 -.668E+00 0.680E+00 -.982E-05 -.876E-04 0.639E-04
-.274E+01 0.207E+03 0.519E+02 0.274E+01 -.206E+03 -.535E+02 -.429E-02 -.110E+01 0.156E+01 0.835E-06 0.382E-03 -.182E-03
0.164E+01 0.246E+02 -.133E+01 -.150E+01 -.240E+02 0.195E+01 -.136E+00 -.559E+00 -.617E+00 0.767E-05 -.863E-04 -.574E-04
-.283E+01 0.208E+03 -.502E+02 0.284E+01 -.207E+03 0.518E+02 -.407E-02 -.131E+01 -.152E+01 0.105E-04 0.304E-03 -.913E-04
-.155E+02 -.347E+03 0.167E+02 0.184E+02 0.347E+03 -.151E+02 -.316E+01 -.594E+00 -.135E+01 -.115E-03 -.728E-03 0.150E-03
-.303E+00 0.137E+03 0.328E+01 0.283E+00 -.138E+03 -.355E+01 0.215E-01 0.261E+00 0.272E+00 0.552E-06 0.302E-03 -.308E-04
-.448E+00 0.845E+02 0.128E+01 0.454E+00 -.840E+02 -.119E+01 -.690E-02 -.439E+00 -.852E-01 -.293E-05 0.159E-03 0.190E-04
-.147E+00 0.137E+03 -.333E+01 0.131E+00 -.137E+03 0.360E+01 0.174E-01 0.281E+00 -.267E+00 0.156E-06 0.290E-03 0.601E-04
0.137E+00 0.787E+02 0.247E+01 -.133E+00 -.789E+02 -.215E+01 -.430E-02 0.265E+00 -.321E+00 0.232E-05 0.160E-03 0.611E-04
-.418E+01 -.412E+02 0.349E+02 0.416E+01 0.402E+02 -.367E+02 0.523E-02 0.926E+00 0.172E+01 -.126E-04 -.113E-03 0.424E-04
0.375E+01 -.333E+02 -.437E+02 -.427E+01 0.336E+02 0.461E+02 0.545E+00 0.440E-01 -.260E+01 0.306E-04 0.351E-04 -.228E-03
-.955E+00 0.199E+02 0.155E+01 0.108E+01 -.192E+02 -.187E+01 -.123E+00 -.700E+00 0.317E+00 -.109E-04 0.203E-04 0.423E-04
-.272E+01 0.209E+03 0.503E+02 0.273E+01 -.207E+03 -.519E+02 -.616E-02 -.134E+01 0.152E+01 0.278E-05 0.195E-03 0.741E-04
0.105E+01 0.196E+02 -.138E+01 -.122E+01 -.189E+02 0.171E+01 0.167E+00 -.636E+00 -.305E+00 0.521E-05 0.101E-04 -.487E-04
-.275E+01 0.207E+03 -.520E+02 0.274E+01 -.206E+03 0.535E+02 0.939E-02 -.111E+01 -.157E+01 0.746E-05 0.323E-03 0.238E-03
-.157E+00 0.139E+03 0.260E+01 0.141E+00 -.139E+03 -.305E+01 0.150E-01 0.514E+00 0.454E+00 -.184E-06 0.217E-03 -.146E-04
0.199E+00 0.801E+02 -.225E+01 -.199E+00 -.804E+02 0.193E+01 -.243E-02 0.287E+00 0.322E+00 0.229E-05 0.183E-03 -.586E-04
-.281E+00 0.139E+03 -.251E+01 0.247E+00 -.139E+03 0.296E+01 0.354E-01 0.492E+00 -.452E+00 -.919E-06 0.231E-03 -.150E-04
-.285E+00 0.850E+02 -.124E+01 0.302E+00 -.845E+02 0.115E+01 -.194E-01 -.442E+00 0.967E-01 -.171E-05 0.180E-03 -.239E-04
0.404E+01 -.838E+01 0.484E+02 -.368E+01 0.764E+01 -.513E+02 -.349E+00 0.840E+00 0.288E+01 0.291E-04 0.672E-04 0.246E-03
-.652E+01 -.425E+02 -.369E+02 0.636E+01 0.414E+02 0.387E+02 0.150E+00 0.110E+01 -.178E+01 0.219E-05 -.917E-04 -.276E-04
0.110E+01 0.271E+02 0.112E+01 -.114E+01 -.263E+02 -.193E+01 0.363E-01 -.823E+00 0.805E+00 0.815E-05 -.853E-04 0.642E-04
-.290E+01 0.207E+03 0.518E+02 0.289E+01 -.206E+03 -.534E+02 0.161E-01 -.110E+01 0.155E+01 0.737E-05 0.391E-03 -.193E-03
-.522E+00 0.267E+02 -.161E+01 0.651E+00 -.260E+02 0.238E+01 -.124E+00 -.760E+00 -.769E+00 -.609E-05 -.798E-04 -.585E-04
-.278E+01 0.209E+03 -.502E+02 0.279E+01 -.207E+03 0.517E+02 -.695E-02 -.133E+01 -.151E+01 0.279E-05 0.258E-03 -.121E-03
-.195E+00 0.138E+03 0.323E+01 0.172E+00 -.138E+03 -.350E+01 0.246E-01 0.274E+00 0.264E+00 -.121E-05 0.303E-03 -.305E-04
0.296E+00 0.847E+02 0.130E+01 -.307E+00 -.843E+02 -.120E+01 0.102E-01 -.424E+00 -.102E+00 0.156E-05 0.164E-03 0.226E-04
-.257E+00 0.137E+03 -.334E+01 0.246E+00 -.138E+03 0.360E+01 0.134E-01 0.310E+00 -.252E+00 0.534E-06 0.289E-03 0.598E-04
-.167E+00 0.796E+02 0.232E+01 0.186E+00 -.799E+02 -.199E+01 -.190E-01 0.299E+00 -.336E+00 -.875E-06 0.170E-03 0.587E-04
0.133E+02 -.402E+02 0.361E+02 -.134E+02 0.391E+02 -.378E+02 0.588E-01 0.107E+01 0.170E+01 0.156E-04 -.961E-04 0.411E-04
-.451E+01 -.620E+01 -.457E+02 0.442E+01 0.550E+01 0.486E+02 0.682E-01 0.740E+00 -.297E+01 -.162E-04 0.733E-04 -.246E-03
0.192E+01 0.247E+02 0.301E+00 -.188E+01 -.242E+02 -.523E+00 -.416E-01 -.523E+00 0.212E+00 0.965E-05 0.196E-04 0.427E-04
-.276E+01 0.209E+03 0.503E+02 0.277E+01 -.207E+03 -.518E+02 -.250E-02 -.135E+01 0.151E+01 0.918E-05 0.187E-03 0.765E-04
-.190E+01 0.241E+02 -.258E+00 0.183E+01 -.236E+02 0.473E+00 0.720E-01 -.531E+00 -.192E+00 -.408E-05 0.164E-04 -.504E-04
-.273E+01 0.207E+03 -.521E+02 0.273E+01 -.206E+03 0.536E+02 -.103E-02 -.110E+01 -.156E+01 0.177E-05 0.298E-03 0.224E-03
0.134E+02 -.348E+03 -.187E+02 -.167E+02 0.348E+03 0.172E+02 0.341E+01 -.356E+00 0.156E+01 0.125E-03 -.675E-03 -.136E-03
-.119E+02 -.200E+03 0.135E+02 0.155E+02 0.194E+03 0.427E+01 -.351E+01 0.654E+01 -.178E+02 0.715E-04 -.238E-03 0.383E-03
-.139E+01 -.452E+03 -.641E+01 0.237E+02 0.473E+03 0.131E+02 -.223E+02 -.213E+02 -.669E+01 0.821E-04 -.453E-03 -.627E-04
0.259E+02 0.616E+03 0.505E+02 -.495E+02 -.637E+03 -.567E+02 0.236E+02 0.209E+02 0.620E+01 0.516E-04 0.647E-03 -.770E-04
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.651E+01 0.533E-04 -.653E-04 -.441E-03
-.932E+00 -.435E+03 0.147E+02 0.237E+02 0.456E+03 -.213E+02 -.227E+02 -.207E+02 0.664E+01 0.111E-03 -.273E-03 0.851E-04
-.323E+02 -.339E+03 -.595E+02 0.646E+02 0.340E+03 0.447E+02 -.316E+02 -.179E+01 0.150E+02 0.161E-03 -.168E-03 -.368E-03
0.262E+02 0.619E+03 0.503E+02 -.500E+02 -.640E+03 -.568E+02 0.238E+02 0.209E+02 0.646E+01 0.451E-04 -.251E-03 0.181E-03
0.258E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.207E+02 -.610E+01 0.449E-04 0.536E-03 0.331E-03
0.344E+02 -.339E+03 0.549E+02 -.657E+02 0.343E+03 -.384E+02 0.314E+02 -.321E+01 -.165E+02 -.223E-03 -.186E-03 0.386E-03
-.460E+02 -.440E+03 -.201E+02 0.682E+02 0.461E+03 0.261E+02 -.222E+02 -.209E+02 -.608E+01 -.140E-04 -.279E-03 -.770E-04
0.258E+02 0.616E+03 0.504E+02 -.493E+02 -.636E+03 -.565E+02 0.236E+02 0.208E+02 0.613E+01 0.975E-05 0.660E-03 -.795E-04
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.237E+02 0.210E+02 -.654E+01 0.171E-04 -.126E-03 -.435E-03
-.472E+02 -.451E+03 0.732E+01 0.696E+02 0.472E+03 -.137E+02 -.225E+02 -.210E+02 0.647E+01 -.399E-04 -.386E-03 0.600E-04
0.751E+01 -.204E+03 -.139E+02 -.106E+02 0.198E+03 -.314E+01 0.315E+01 0.602E+01 0.171E+02 -.228E-04 -.185E-03 -.372E-03
0.260E+02 0.619E+03 0.505E+02 -.496E+02 -.640E+03 -.570E+02 0.237E+02 0.210E+02 0.651E+01 0.206E-04 -.230E-03 0.175E-03
0.259E+02 0.615E+03 -.505E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.208E+02 -.606E+01 0.143E-04 0.493E-03 0.329E-03
0.403E+02 -.854E+02 0.315E+02 -.455E+02 0.863E+02 -.360E+02 0.513E+01 -.856E+00 0.452E+01 0.191E-04 -.107E-03 0.108E-04
-.411E+02 0.108E+03 -.307E+02 0.463E+02 -.108E+03 0.353E+02 -.526E+01 0.805E+00 -.466E+01 0.322E-04 0.103E-03 0.366E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.850E+00 0.470E+01 0.780E-04 -.401E-04 -.102E-03
0.418E+02 -.852E+02 -.289E+02 -.468E+02 0.862E+02 0.333E+02 0.508E+01 -.103E+01 -.448E+01 0.451E-04 -.890E-04 -.167E-04
0.444E+02 -.120E+03 -.152E+02 -.512E+02 0.127E+03 0.147E+02 0.621E+01 -.598E+01 0.525E+00 0.102E-03 -.173E-03 -.479E-04
-.415E+02 0.108E+03 -.311E+02 0.467E+02 -.109E+03 0.358E+02 -.528E+01 0.825E+00 -.470E+01 0.458E-04 -.449E-04 0.242E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.573E-04 0.932E-04 -.388E-05
-.432E+02 -.116E+03 0.166E+02 0.492E+02 0.121E+03 -.163E+02 -.602E+01 -.543E+01 -.320E+00 -.137E-03 -.193E-03 0.551E-04
0.381E+02 -.820E+02 0.299E+02 -.432E+02 0.830E+02 -.342E+02 0.516E+01 -.948E+00 0.438E+01 0.223E-04 -.720E-04 0.114E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.526E+01 0.808E+00 -.467E+01 0.517E-04 0.961E-04 0.511E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.528E+01 0.837E+00 0.470E+01 0.391E-04 -.405E-04 -.735E-04
0.346E+02 -.844E+02 -.328E+02 -.396E+02 0.854E+02 0.372E+02 0.502E+01 -.914E+00 -.440E+01 0.271E-05 -.886E-04 -.137E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.357E+02 -.529E+01 0.843E+00 -.469E+01 0.551E-04 -.489E-04 0.322E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.526E+01 0.808E+00 0.465E+01 0.406E-04 0.909E-04 0.386E-05
0.105E+02 -.137E+03 -.783E+01 -.110E+02 0.142E+03 0.823E+01 0.567E+00 -.611E+01 -.439E+00 0.139E-04 -.931E-04 0.171E-04
0.544E+01 -.490E+03 -.330E+01 -.480E+01 0.489E+03 0.276E+01 -.846E+00 0.269E+01 0.489E+00 0.622E-04 -.695E-03 0.286E-04
-.208E+03 -.744E+03 -.517E+02 0.249E+03 0.757E+03 0.451E+02 -.413E+02 -.127E+02 0.663E+01 -.568E-04 -.786E-03 -.184E-03
-.520E+02 -.771E+03 0.324E+03 0.623E+02 0.790E+03 -.368E+03 -.103E+02 -.182E+02 0.438E+02 0.169E-03 -.769E-03 0.273E-03
0.510E+02 -.777E+03 -.325E+03 -.611E+02 0.795E+03 0.368E+03 0.101E+02 -.179E+02 -.434E+02 0.714E-04 -.579E-03 -.315E-03
0.204E+03 -.743E+03 0.546E+02 -.245E+03 0.755E+03 -.488E+02 0.407E+02 -.120E+02 -.590E+01 -.261E-04 -.951E-03 0.324E-03
0.193E+03 -.699E+03 -.189E+03 -.205E+03 0.705E+03 0.199E+03 0.114E+02 -.611E+01 -.106E+02 0.339E-03 -.491E-06 0.319E-03
-.204E+03 -.680E+03 0.204E+03 0.215E+03 0.683E+03 -.215E+03 -.116E+02 -.298E+01 0.106E+02 0.885E-04 -.104E-03 0.185E-04
-----------------------------------------------------------------------------------------------
-.765E+02 -.770E+00 0.898E+00 -.568E-13 0.341E-12 -.199E-12 0.765E+02 0.726E+00 -.918E+00 0.156E-02 -.108E-02 0.553E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49686 7.76642 0.68731 -0.000098 -0.000792 -0.001950
6.49889 9.75107 4.81961 -0.001393 0.000290 0.001494
0.74824 7.76724 2.09404 0.000741 -0.001495 0.002699
0.75102 9.69767 3.44711 -0.001467 -0.001730 0.000008
6.54192 13.69323 4.71153 -0.011763 0.000056 0.005888
0.79157 13.60273 3.34336 0.004556 -0.022493 0.036908
6.50712 11.59680 0.70610 0.003114 0.001516 -0.011538
6.46878 5.79548 4.79003 0.003688 0.005757 -0.006649
0.75903 11.60208 2.09246 0.000555 0.006035 0.003733
0.72198 5.77937 3.40556 0.000644 0.005153 0.005509
2.66813 16.65794 5.64174 -0.286345 -0.488907 0.246605
6.49553 7.78311 6.11442 0.001795 -0.003483 -0.001860
6.50647 9.70058 10.17593 -0.000249 -0.002082 0.001080
0.74885 7.78477 7.51168 0.001757 -0.004210 -0.001225
0.75789 9.75767 8.79943 0.000134 -0.007148 0.006338
6.50913 13.59056 10.28692 -0.018467 -0.013620 -0.030916
0.74921 13.68227 8.92024 0.024347 0.348865 -0.229327
6.51140 11.74750 6.10039 -0.001186 0.007399 -0.006693
6.46858 5.77656 10.21737 0.001339 0.005746 -0.008269
0.75626 11.74888 7.51015 -0.003044 0.020879 0.020462
0.72118 5.79615 8.83245 0.003057 0.003718 0.004188
2.66346 7.76533 0.68759 -0.000400 -0.001614 -0.003743
2.66989 9.74471 4.81587 -0.001714 0.005902 0.003365
4.58002 7.76365 2.09153 0.002121 -0.001782 0.002400
4.58617 9.69396 3.44304 -0.001388 -0.004035 0.004077
2.72314 13.65036 4.69477 0.017132 0.103223 0.057455
4.63903 13.59728 3.32841 -0.012825 -0.025649 0.031250
2.67197 11.59472 0.71056 -0.002403 0.001981 -0.004998
2.63867 5.79303 4.78959 0.001788 0.006854 -0.005894
4.59373 11.59686 2.08660 0.005948 -0.002924 -0.007078
4.55393 5.77550 3.40266 0.001542 0.008221 0.006121
2.66512 7.77978 6.11496 0.002265 -0.002186 -0.004460
2.67006 9.69987 10.17808 -0.000973 -0.000328 0.003058
4.58067 7.78472 7.51305 0.002076 -0.001139 0.005815
4.58836 9.75495 8.80619 0.000070 0.003263 -0.003222
2.66275 13.58743 10.29592 -0.001168 -0.009472 -0.022947
4.57476 13.65225 8.93389 -0.017142 0.047741 -0.039836
2.67601 11.73107 6.10943 -0.003443 0.027164 -0.009587
2.63582 5.77558 10.21809 0.002563 0.004721 -0.008077
4.59482 11.74033 7.50590 0.001848 0.012718 0.023265
4.55234 5.79599 8.83379 -0.000307 0.003816 0.005939
4.62891 16.67600 8.02750 0.137545 -0.303947 0.099832
2.78288 15.02492 5.61924 0.021217 0.124675 -0.095180
0.85470 14.92956 2.30748 -0.006161 0.025647 -0.022936
2.55402 4.49841 5.86937 0.006020 -0.004184 0.008429
0.63712 4.47145 2.34155 0.005004 -0.005529 -0.009477
2.76374 14.90602 0.49778 -0.013207 0.021096 0.042837
0.84834 15.10308 8.04714 0.605762 -0.819928 0.184745
2.55259 4.46823 0.44536 0.004206 -0.005032 0.007598
0.63858 4.50454 7.74882 0.005129 -0.005438 -0.009074
6.45542 15.08870 5.60260 0.020537 0.018406 -0.006078
4.70330 14.90896 2.27768 -0.014082 0.030961 -0.017889
6.38560 4.50252 5.87181 0.005115 -0.004752 0.007202
4.47020 4.46669 2.33962 0.004373 -0.001788 -0.006315
6.60667 14.91855 0.47966 -0.031629 0.033294 0.057095
4.52993 15.04785 8.04751 0.021840 -0.001660 0.052970
6.38614 4.46961 0.44528 0.004350 -0.003394 0.007202
4.46948 4.50532 7.74926 0.005541 -0.006482 -0.008361
0.09023 15.02055 1.65370 0.002681 -0.001930 0.004028
7.14642 4.42007 6.52440 -0.002413 -0.001751 -0.004914
1.39586 4.38351 1.68929 -0.001976 -0.000384 0.001894
2.00106 15.02187 1.15021 0.022056 -0.004434 -0.021017
0.13698 15.75002 8.00526 -0.620796 0.439523 0.046431
7.14381 4.38516 1.09961 -0.001603 -0.000666 -0.005225
1.39973 4.42021 7.09720 -0.002064 -0.001747 0.002863
7.20140 15.72347 5.62307 -0.016654 -0.018155 -0.017255
3.92698 15.01345 1.63799 0.009738 -0.003358 0.015433
3.31404 4.41577 6.52256 -0.000342 -0.000099 -0.004365
5.22810 4.38059 1.68589 -0.002124 0.000769 0.005491
5.83964 15.01988 1.13445 0.026342 0.006372 -0.022826
3.31159 4.38127 1.09759 -0.002298 -0.000297 -0.002841
5.23071 4.42243 7.09735 -0.001436 -0.002451 0.003560
3.51096 18.39083 6.93972 0.076611 -0.745629 -0.039699
3.61284 17.32996 6.86179 -0.207106 0.933348 -0.044433
6.19036 17.02253 7.81523 0.033732 0.030633 0.010125
2.99643 17.22276 4.19547 0.106668 0.126159 -0.245633
4.30533 17.24772 9.48080 -0.010541 0.048996 0.053825
1.09192 16.98273 5.82972 0.052261 0.033896 -0.056803
3.22360 20.09044 7.24352 0.084580 -0.034256 -0.090010
4.43568 20.15543 6.13450 -0.044183 0.067591 0.049381
-----------------------------------------------------------------------------------
total drift: -0.027705 -0.045260 -0.019240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3899690664 eV
energy without entropy= -444.3711409224 energy(sigma->0) = -444.38369302
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.485 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.924 0.061 1.708
16 0.709 0.930 0.152 1.791
17 0.704 0.918 0.158 1.780
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.916 0.164 1.783
27 0.709 0.929 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.930 0.152 1.791
37 0.704 0.917 0.165 1.785
38 0.724 0.921 0.056 1.701
39 0.706 0.918 0.149 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.958 0.488 2.074
43 1.236 2.969 0.005 4.210
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 2.935 0.009 4.192
48 1.243 2.947 0.010 4.200
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.933 0.009 4.190
56 1.235 2.974 0.005 4.215
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.152 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
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 0.138 0.004 0.000 0.142
74 0.959 2.258 0.008 3.225
75 1.472 3.755 0.005 5.231
76 1.474 3.753 0.006 5.233
77 1.474 3.751 0.006 5.231
78 1.472 3.754 0.005 5.230
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.003 5.053
--------------------------------------------------
tot 61.82 110.39 5.00 177.21
total amount of memory used by VASP MPI-rank0 810241. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9226. 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): 792.307
User time (sec): 790.267
System time (sec): 2.040
Elapsed time (sec): 792.547
Maximum memory used (kb): 1576472.
Average memory used (kb): N/A
Minor page faults: 167852
Major page faults: 0
Voluntary context switches: 8843