./iterations/neb0_image04_iter29_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 14:41:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.527- 76 1.59 78 1.62 43 1.64 74 1.65
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 7 2.36 17 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.64 16 2.36 36 2.37 20 2.41
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.354 0.541 0.435- 43 1.63 27 2.37 6 2.37 38 2.39
27 0.606 0.539 0.309- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.601 0.661 0.740- 77 1.60 75 1.61 56 1.66 74 1.66
43 0.357 0.594 0.519- 26 1.63 11 1.64
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.128 0.599 0.755- 63 0.98 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.594 0.595 0.743- 37 1.64 42 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.036 0.624 0.730- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.522- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.440 0.743 0.651- 79 1.04
74 0.463 0.684 0.634- 11 1.65 42 1.66
75 0.803 0.675 0.721- 42 1.61
76 0.361 0.678 0.388- 11 1.59
77 0.555 0.680 0.876- 42 1.60
78 0.130 0.668 0.555- 11 1.62
79 0.421 0.783 0.673- 73 1.04
80 0.590 0.747 0.509-
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)
0.848351590 0.307136490 0.062925440
0.848719210 0.385133090 0.444572110
0.098283500 0.307005590 0.192991270
0.098464200 0.383150730 0.317868920
0.855777210 0.541383370 0.436692540
0.103532550 0.537384330 0.307228000
0.848535660 0.458304250 0.065595890
0.844906410 0.229315200 0.442178020
0.099276740 0.458325820 0.192735550
0.094802230 0.228572260 0.313936940
0.334976860 0.658784650 0.526804400
0.848710640 0.307671890 0.564499230
0.849110680 0.383664910 0.939006470
0.098604700 0.308123230 0.693898560
0.099451550 0.386210570 0.812583080
0.848865290 0.537131100 0.949433360
0.099130270 0.541929800 0.822857920
0.850067090 0.464020490 0.561736700
0.844968550 0.228520870 0.942706440
0.099091900 0.464959470 0.692764070
0.095002820 0.229415780 0.814841170
0.348330570 0.307102520 0.062978780
0.349064960 0.384875530 0.444062290
0.598379710 0.307153370 0.192942420
0.599263710 0.383205070 0.317901770
0.354281410 0.540707320 0.435159230
0.605916930 0.538511380 0.308683190
0.350720410 0.458302520 0.066644840
0.344908330 0.229075610 0.442047280
0.600544010 0.458922290 0.194841640
0.594927230 0.228696010 0.313881460
0.348353450 0.307440180 0.564376650
0.349547460 0.383739670 0.939507600
0.598496240 0.307869650 0.693490680
0.599279140 0.385838610 0.812258780
0.348536120 0.536720800 0.950927370
0.596921430 0.540375250 0.822435750
0.349744260 0.463611900 0.562607260
0.344914420 0.228499660 0.942809650
0.600211820 0.464306300 0.692484350
0.594903590 0.229265110 0.814826950
0.600615430 0.660829560 0.739508500
0.357496830 0.594430890 0.518512310
0.111858390 0.589517630 0.211455460
0.333870410 0.177848160 0.541175340
0.083597860 0.176938820 0.215929590
0.362343300 0.588727720 0.046472250
0.128062600 0.598963870 0.754765550
0.333700920 0.176981800 0.041124370
0.083901800 0.178636700 0.714480770
0.852670070 0.594202560 0.525922370
0.614186270 0.589764300 0.210970960
0.833742170 0.178148040 0.541475250
0.583909030 0.177073560 0.215843050
0.861932200 0.589371750 0.044456400
0.593727920 0.595482830 0.743331870
0.833858150 0.177021950 0.041067490
0.583761960 0.178404220 0.714684600
0.012162750 0.593572930 0.151215900
0.933046000 0.174757850 0.601596140
0.182690580 0.173339860 0.155861870
0.262238270 0.593605970 0.106077160
0.036045040 0.623532980 0.730113490
0.932865120 0.173445070 0.101237380
0.183388300 0.175029490 0.654591830
0.943813720 0.621452490 0.522208370
0.513462340 0.593873110 0.151378650
0.433058680 0.174428890 0.601351210
0.682912730 0.173472190 0.155687770
0.762525440 0.593840380 0.104812660
0.432792140 0.173417260 0.101208670
0.683180570 0.174933400 0.654678280
0.440058060 0.743217550 0.651341200
0.463393590 0.684315470 0.634079770
0.803256200 0.674877530 0.721120300
0.360882120 0.678273260 0.388295480
0.555248230 0.680284130 0.876110910
0.129677310 0.668428310 0.555073910
0.420619810 0.782690740 0.673061490
0.589615550 0.746938450 0.509248740
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)
0.84835159 0.30713649 0.06292544
0.84871921 0.38513309 0.44457211
0.09828350 0.30700559 0.19299127
0.09846420 0.38315073 0.31786892
0.85577721 0.54138337 0.43669254
0.10353255 0.53738433 0.30722800
0.84853566 0.45830425 0.06559589
0.84490641 0.22931520 0.44217802
0.09927674 0.45832582 0.19273555
0.09480223 0.22857226 0.31393694
0.33497686 0.65878465 0.52680440
0.84871064 0.30767189 0.56449923
0.84911068 0.38366491 0.93900647
0.09860470 0.30812323 0.69389856
0.09945155 0.38621057 0.81258308
0.84886529 0.53713110 0.94943336
0.09913027 0.54192980 0.82285792
0.85006709 0.46402049 0.56173670
0.84496855 0.22852087 0.94270644
0.09909190 0.46495947 0.69276407
0.09500282 0.22941578 0.81484117
0.34833057 0.30710252 0.06297878
0.34906496 0.38487553 0.44406229
0.59837971 0.30715337 0.19294242
0.59926371 0.38320507 0.31790177
0.35428141 0.54070732 0.43515923
0.60591693 0.53851138 0.30868319
0.35072041 0.45830252 0.06664484
0.34490833 0.22907561 0.44204728
0.60054401 0.45892229 0.19484164
0.59492723 0.22869601 0.31388146
0.34835345 0.30744018 0.56437665
0.34954746 0.38373967 0.93950760
0.59849624 0.30786965 0.69349068
0.59927914 0.38583861 0.81225878
0.34853612 0.53672080 0.95092737
0.59692143 0.54037525 0.82243575
0.34974426 0.46361190 0.56260726
0.34491442 0.22849966 0.94280965
0.60021182 0.46430630 0.69248435
0.59490359 0.22926511 0.81482695
0.60061543 0.66082956 0.73950850
0.35749683 0.59443089 0.51851231
0.11185839 0.58951763 0.21145546
0.33387041 0.17784816 0.54117534
0.08359786 0.17693882 0.21592959
0.36234330 0.58872772 0.04647225
0.12806260 0.59896387 0.75476555
0.33370092 0.17698180 0.04112437
0.08390180 0.17863670 0.71448077
0.85267007 0.59420256 0.52592237
0.61418627 0.58976430 0.21097096
0.83374217 0.17814804 0.54147525
0.58390903 0.17707356 0.21584305
0.86193220 0.58937175 0.04445640
0.59372792 0.59548283 0.74333187
0.83385815 0.17702195 0.04106749
0.58376196 0.17840422 0.71468460
0.01216275 0.59357293 0.15121590
0.93304600 0.17475785 0.60159614
0.18269058 0.17333986 0.15586187
0.26223827 0.59360597 0.10607716
0.03604504 0.62353298 0.73011349
0.93286512 0.17344507 0.10123738
0.18338830 0.17502949 0.65459183
0.94381372 0.62145249 0.52220837
0.51346234 0.59387311 0.15137865
0.43305868 0.17442889 0.60135121
0.68291273 0.17347219 0.15568777
0.76252544 0.59384038 0.10481266
0.43279214 0.17341726 0.10120867
0.68318057 0.17493340 0.65467828
0.44005806 0.74321755 0.65134120
0.46339359 0.68431547 0.63407977
0.80325620 0.67487753 0.72112030
0.36088212 0.67827326 0.38829548
0.55524823 0.68028413 0.87611091
0.12967731 0.66842831 0.55507391
0.42061981 0.78269074 0.67306149
0.58961555 0.74693845 0.50924874
position of ions in cartesian coordinates (Angst):
6.50100307 7.77860017 0.68193935
6.50382018 9.75395766 4.81794354
0.75315629 7.77528497 2.09149657
0.75454101 9.70375202 3.44482813
6.55790634 13.71118351 4.73255060
0.79338028 13.60990302 3.32950972
6.50241362 11.60710510 0.71087971
6.47460231 5.80768262 4.79199817
0.76076759 11.60765138 2.08872527
0.72647897 5.78886677 3.40221624
2.56696118 16.68451180 5.70911625
6.50375451 7.79215982 6.11762493
6.50682005 9.71677424 10.17625726
0.75561768 7.80359055 7.51995911
0.76210717 9.78124614 8.80617411
6.50493960 13.60348966 10.28925617
0.75964517 13.72502250 8.91752522
6.51414912 11.75187573 6.08768667
6.47507850 5.78756526 10.21635479
0.75935114 11.77565653 7.50766435
0.72801611 5.81022993 8.83064562
2.66929199 7.77773984 0.68251741
2.67491969 9.74743465 4.81241849
4.58544356 7.77902768 2.09096717
4.59221774 9.70512824 3.44518414
2.71489387 13.69406173 4.71593372
4.64320203 13.63844691 3.34527999
2.68760557 11.60706128 0.72224746
2.64306702 5.80161471 4.79058131
4.60202880 11.62275770 2.11154951
4.55898686 5.79200089 3.40161499
2.66946732 7.78629149 6.11629649
2.67861714 9.71866763 10.18168813
4.58633654 7.79716833 7.51553881
4.59233598 9.77182580 8.80265959
2.67086714 13.59309832 10.30544715
4.57426861 13.68565166 8.91295006
2.68012524 11.74152770 6.09712115
2.64311369 5.78702809 10.21747331
4.59948320 11.75911422 7.50463295
4.55880570 5.80641403 8.83049151
4.60257610 16.73630160 8.01424589
2.73953396 15.05467561 5.61925272
0.85718203 14.93024140 2.29159780
2.55848234 4.50421807 5.86485787
0.64061876 4.48118794 2.34008511
2.77667294 14.91023598 0.50363186
0.98135651 15.16947876 8.17959050
2.55718352 4.48227646 0.44567549
0.64294788 4.52418879 7.74301387
6.53409601 15.04889288 5.69955746
4.70657081 14.93648861 2.28634715
6.38904962 4.51181289 5.86810807
4.47455329 4.48460040 2.33914725
6.60507264 14.92654681 0.48178557
4.54979642 15.08131725 8.05568074
6.38993839 4.48329331 0.44505907
4.47342628 4.51830096 7.74522283
0.09320437 15.03294674 1.63876602
7.15002480 4.42595226 6.51965378
1.39997618 4.39003996 1.68911561
2.00955809 15.03378352 1.14958576
0.27621675 15.79172096 7.91242972
7.14863870 4.39270453 1.09713581
1.40532288 4.43283187 7.09398186
7.23253892 15.73903005 5.65930788
3.93471326 15.04054916 1.64052979
3.31857197 4.41762095 6.51699941
5.23322854 4.39339138 1.68722884
5.84330870 15.03972023 1.13588205
3.31652945 4.39200021 1.09682467
5.23528103 4.43039828 7.09491874
3.37220892 18.82287631 7.05875393
3.55103142 17.33111046 6.87168733
6.15543259 17.09208330 7.81496818
2.76547577 17.17808424 4.20805907
4.25492271 17.22901193 9.49464172
0.99373019 16.92874906 6.01548028
3.22325167 19.82258222 7.29414236
4.51828292 18.91711257 5.51886100
--------------------------------------------------------------------------------------------------------
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 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2347
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090039E+04 (-0.1161122E+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 = 22714.12239782
-Hartree energ DENC = -36893.80245643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66862475
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00412655
eigenvalues EBANDS = -540.04066265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.03938292 eV
energy without entropy = 2090.03525637 energy(sigma->0) = 2090.03800740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2230118E+04 (-0.2138113E+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 = 22714.12239782
-Hartree energ DENC = -36893.80245643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66862475
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01346004
eigenvalues EBANDS = -2770.14065260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.07819362 eV
energy without entropy = -140.06473357 energy(sigma->0) = -140.07370693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3262064E+03 (-0.3228153E+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 = 22714.12239782
-Hartree energ DENC = -36893.80245643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66862475
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02845868
eigenvalues EBANDS = -3096.33201892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.28455858 eV
energy without entropy = -466.25609989 energy(sigma->0) = -466.27507235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1222377E+02 (-0.1217460E+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 = 22714.12239782
-Hartree energ DENC = -36893.80245643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66862475
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03041639
eigenvalues EBANDS = -3108.55383220
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.50832956 eV
energy without entropy = -478.47791317 energy(sigma->0) = -478.49819076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4280589E+00 (-0.4278373E+00)
number of electron 326.0000061 magnetization
augmentation part 12.2536995 magnetization
Broyden mixing:
rms(total) = 0.43101E+01 rms(broyden)= 0.43069E+01
rms(prec ) = 0.45051E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -36893.80245643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66862475
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03043081
eigenvalues EBANDS = -3108.98187667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.93638845 eV
energy without entropy = -478.90595765 energy(sigma->0) = -478.92624485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3160549E+02 (-0.1460940E+02)
number of electron 326.0000013 magnetization
augmentation part 8.4674648 magnetization
Broyden mixing:
rms(total) = 0.37828E+01 rms(broyden)= 0.37798E+01
rms(prec ) = 0.40542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
0.5972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37290.23428132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34939950
PAW double counting = 19963.44000730 -19294.68192691
entropy T*S EENTRO = -0.00103413
eigenvalues EBANDS = -2701.20733415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.33089768 eV
energy without entropy = -447.32986355 energy(sigma->0) = -447.33055297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6908741E+01 (-0.2901155E+02)
number of electron 326.0000079 magnetization
augmentation part 9.4303639 magnetization
Broyden mixing:
rms(total) = 0.20785E+01 rms(broyden)= 0.20748E+01
rms(prec ) = 0.21918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7827
1.1586 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37321.78136488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32574760
PAW double counting = 24114.66781933 -23444.62568494
entropy T*S EENTRO = -0.03165146
eigenvalues EBANDS = -2677.79877678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.23963908 eV
energy without entropy = -454.20798763 energy(sigma->0) = -454.22908860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6052653E+01 (-0.8302987E+00)
number of electron 326.0000079 magnetization
augmentation part 9.5023931 magnetization
Broyden mixing:
rms(total) = 0.12719E+01 rms(broyden)= 0.12716E+01
rms(prec ) = 0.13778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
0.4628 0.9586 2.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37363.16970215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59899503
PAW double counting = 29325.23336074 -28655.79489669
entropy T*S EENTRO = -0.00591030
eigenvalues EBANDS = -2634.05310505
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.18698639 eV
energy without entropy = -448.18107609 energy(sigma->0) = -448.18501629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2384861E+01 (-0.1858415E+01)
number of electron 326.0000061 magnetization
augmentation part 8.9287427 magnetization
Broyden mixing:
rms(total) = 0.10227E+01 rms(broyden)= 0.10166E+01
rms(prec ) = 0.10858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
2.0443 0.9890 0.4375 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37390.82829486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69350835
PAW double counting = 35190.26914593 -34521.92224016
entropy T*S EENTRO = 0.02005259
eigenvalues EBANDS = -2609.03856908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80212521 eV
energy without entropy = -445.82217779 energy(sigma->0) = -445.80880940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.8006379E+00 (-0.3665303E+00)
number of electron 326.0000055 magnetization
augmentation part 8.8887239 magnetization
Broyden mixing:
rms(total) = 0.10178E+01 rms(broyden)= 0.10174E+01
rms(prec ) = 0.10820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
1.9382 0.9800 0.4577 0.5163 0.5163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37391.50525533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72369576
PAW double counting = 35298.63726676 -34630.08526594
entropy T*S EENTRO = 0.01235761
eigenvalues EBANDS = -2607.78855818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00148729 eV
energy without entropy = -445.01384489 energy(sigma->0) = -445.00560649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8304254E+00 (-0.2990756E+00)
number of electron 326.0000068 magnetization
augmentation part 9.1816219 magnetization
Broyden mixing:
rms(total) = 0.35473E+00 rms(broyden)= 0.34950E+00
rms(prec ) = 0.38380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8915
1.8252 0.7699 0.7699 0.7744 0.7744 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37389.51570788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15374938
PAW double counting = 34661.64266942 -33992.70258372
entropy T*S EENTRO = -0.03249908
eigenvalues EBANDS = -2608.72096201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17106187 eV
energy without entropy = -444.13856279 energy(sigma->0) = -444.16022884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1487939E+00 (-0.4251199E+00)
number of electron 326.0000068 magnetization
augmentation part 9.3547884 magnetization
Broyden mixing:
rms(total) = 0.59255E+00 rms(broyden)= 0.58785E+00
rms(prec ) = 0.66362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
2.0922 0.7109 0.7109 0.9199 0.9199 0.4767 0.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37390.67116839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35361138
PAW double counting = 34562.10739224 -33892.88287618
entropy T*S EENTRO = -0.02581747
eigenvalues EBANDS = -2608.20526942
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31985581 eV
energy without entropy = -444.29403834 energy(sigma->0) = -444.31124999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.8294980E-01 (-0.3311803E+00)
number of electron 326.0000054 magnetization
augmentation part 8.9453679 magnetization
Broyden mixing:
rms(total) = 0.76506E+00 rms(broyden)= 0.75932E+00
rms(prec ) = 0.82462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
1.9989 1.1342 1.1342 0.9705 0.4970 0.4970 0.4206 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37391.06536459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01825976
PAW double counting = 35179.47350031 -34510.30736788
entropy T*S EENTRO = -0.03077981
eigenvalues EBANDS = -2608.49532545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40280561 eV
energy without entropy = -444.37202581 energy(sigma->0) = -444.39254568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2644258E+00 (-0.4491301E+00)
number of electron 326.0000071 magnetization
augmentation part 9.4144013 magnetization
Broyden mixing:
rms(total) = 0.49228E+00 rms(broyden)= 0.48749E+00
rms(prec ) = 0.56943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8445
2.1343 1.1901 1.1901 0.6145 0.6145 0.5445 0.5445 0.4203 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37392.95113243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86987539
PAW double counting = 34849.93110808 -34180.55353021
entropy T*S EENTRO = -0.01724652
eigenvalues EBANDS = -2606.42172615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.13837980 eV
energy without entropy = -444.12113328 energy(sigma->0) = -444.13263096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.5893266E-01 (-0.1178973E+00)
number of electron 326.0000061 magnetization
augmentation part 9.0850019 magnetization
Broyden mixing:
rms(total) = 0.49017E+00 rms(broyden)= 0.48620E+00
rms(prec ) = 0.51350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
1.9789 1.9789 0.9565 0.7723 0.7723 0.6283 0.6283 0.3899 0.3899 0.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37391.01011539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11827205
PAW double counting = 34921.88684053 -34252.52175701
entropy T*S EENTRO = -0.08232900
eigenvalues EBANDS = -2608.47463035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07944714 eV
energy without entropy = -443.99711814 energy(sigma->0) = -444.05200414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.6895697E-01 (-0.9894465E-01)
number of electron 326.0000069 magnetization
augmentation part 9.2889414 magnetization
Broyden mixing:
rms(total) = 0.26275E+00 rms(broyden)= 0.25761E+00
rms(prec ) = 0.28961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
2.2079 2.2079 1.0662 0.9011 0.9011 0.7518 0.5398 0.5398 0.4265 0.3585
0.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37390.52123243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10965316
PAW double counting = 34835.71137103 -34166.24948001
entropy T*S EENTRO = -0.06260376
eigenvalues EBANDS = -2609.00247021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01049018 eV
energy without entropy = -443.94788642 energy(sigma->0) = -443.98962226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2686187E-01 (-0.2421583E-01)
number of electron 326.0000062 magnetization
augmentation part 9.1487638 magnetization
Broyden mixing:
rms(total) = 0.15132E+00 rms(broyden)= 0.15008E+00
rms(prec ) = 0.15886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
2.3733 1.6645 1.6645 0.8494 0.8494 0.5702 0.5702 0.6556 0.6556 0.4285
0.3662 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37389.01406606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22886174
PAW double counting = 34862.64417663 -34193.15893370
entropy T*S EENTRO = -0.08492573
eigenvalues EBANDS = -2610.65673695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03735204 eV
energy without entropy = -443.95242631 energy(sigma->0) = -444.00904347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.9095657E-02 (-0.2843699E-02)
number of electron 326.0000061 magnetization
augmentation part 9.1127190 magnetization
Broyden mixing:
rms(total) = 0.16160E+00 rms(broyden)= 0.16131E+00
rms(prec ) = 0.18015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
2.6412 2.0626 2.0626 1.0229 0.8306 0.8306 0.7101 0.7101 0.5299 0.5299
0.4202 0.3620 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37389.07508368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29895158
PAW double counting = 34922.84616528 -34253.38322419
entropy T*S EENTRO = -0.07739387
eigenvalues EBANDS = -2610.66013485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04644770 eV
energy without entropy = -443.96905383 energy(sigma->0) = -444.02064975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4833289E-02 (-0.1891778E-02)
number of electron 326.0000063 magnetization
augmentation part 9.1483332 magnetization
Broyden mixing:
rms(total) = 0.12399E+00 rms(broyden)= 0.12208E+00
rms(prec ) = 0.13538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
2.7042 1.9432 1.9432 0.8689 0.8689 0.9091 0.9091 0.5364 0.5364 0.5426
0.5426 0.4128 0.3697 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37389.06254253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32495805
PAW double counting = 34935.62366489 -34266.14990575
entropy T*S EENTRO = -0.05784527
eigenvalues EBANDS = -2610.73388241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05128099 eV
energy without entropy = -443.99343572 energy(sigma->0) = -444.03199923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1751787E-02 (-0.4164229E-03)
number of electron 326.0000063 magnetization
augmentation part 9.1526929 magnetization
Broyden mixing:
rms(total) = 0.78542E-01 rms(broyden)= 0.78499E-01
rms(prec ) = 0.88893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
2.7185 2.1426 2.1426 1.0000 1.0000 0.9289 0.7355 0.7355 0.6318 0.6318
0.5216 0.5216 0.4167 0.3653 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37389.17890408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32344808
PAW double counting = 34928.43617974 -34258.95774886
entropy T*S EENTRO = -0.06760021
eigenvalues EBANDS = -2610.60917591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04952920 eV
energy without entropy = -443.98192900 energy(sigma->0) = -444.02699580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1375086E-02 (-0.6111097E-03)
number of electron 326.0000063 magnetization
augmentation part 9.1664898 magnetization
Broyden mixing:
rms(total) = 0.62396E-01 rms(broyden)= 0.62351E-01
rms(prec ) = 0.67818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0253
2.8608 2.1581 2.1581 1.2905 1.2905 1.1125 0.7546 0.7546 0.8299 0.5303
0.5303 0.6079 0.6079 0.4167 0.3658 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37389.42100448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33123128
PAW double counting = 34930.71845920 -34261.24099445
entropy T*S EENTRO = -0.06784718
eigenvalues EBANDS = -2610.37502068
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05090429 eV
energy without entropy = -443.98305710 energy(sigma->0) = -444.02828856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1780045E-02 (-0.1170757E-02)
number of electron 326.0000064 magnetization
augmentation part 9.1950472 magnetization
Broyden mixing:
rms(total) = 0.27262E-01 rms(broyden)= 0.26549E-01
rms(prec ) = 0.30812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0456
2.8963 2.6672 1.6696 1.4732 1.4732 0.9691 0.9691 0.7621 0.7621 0.8475
0.6526 0.6526 0.5304 0.5304 0.4165 0.3658 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37389.22973578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31249505
PAW double counting = 34896.91743608 -34227.43083186
entropy T*S EENTRO = -0.07499571
eigenvalues EBANDS = -2610.55132415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05268433 eV
energy without entropy = -443.97768862 energy(sigma->0) = -444.02768576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3644160E-02 (-0.9221577E-04)
number of electron 326.0000064 magnetization
augmentation part 9.1942846 magnetization
Broyden mixing:
rms(total) = 0.23716E-01 rms(broyden)= 0.23704E-01
rms(prec ) = 0.26926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
3.3561 2.6386 1.8572 1.6081 1.6081 1.0103 1.0103 0.7420 0.7420 0.7759
0.7759 0.5305 0.5305 0.6310 0.6310 0.4166 0.3658 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37388.99444261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30695620
PAW double counting = 34887.45685798 -34217.97051254
entropy T*S EENTRO = -0.07452941
eigenvalues EBANDS = -2610.78493014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05632849 eV
energy without entropy = -443.98179908 energy(sigma->0) = -444.03148536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1710426E-02 (-0.4255815E-04)
number of electron 326.0000064 magnetization
augmentation part 9.1940740 magnetization
Broyden mixing:
rms(total) = 0.23711E-01 rms(broyden)= 0.23566E-01
rms(prec ) = 0.27026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
3.9091 2.5999 2.0083 1.6996 1.6996 1.1632 1.1632 0.7550 0.7550 0.5304
0.5304 0.8701 0.6600 0.6600 0.7854 0.6899 0.4165 0.3658 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37388.73664747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30780523
PAW double counting = 34884.70395416 -34215.22059512
entropy T*S EENTRO = -0.07705447
eigenvalues EBANDS = -2611.03977328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05803892 eV
energy without entropy = -443.98098445 energy(sigma->0) = -444.03235410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.9130742E-03 (-0.1913947E-04)
number of electron 326.0000064 magnetization
augmentation part 9.1927519 magnetization
Broyden mixing:
rms(total) = 0.20114E-01 rms(broyden)= 0.20108E-01
rms(prec ) = 0.22803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
4.6675 2.5271 2.5271 1.8286 1.8286 1.0469 1.0469 1.0943 1.0943 0.7417
0.7417 0.5303 0.5303 0.7449 0.7449 0.6504 0.6504 0.4165 0.3658 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37388.53377753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30922236
PAW double counting = 34888.95199607 -34219.47022925
entropy T*S EENTRO = -0.07678535
eigenvalues EBANDS = -2611.24365033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05895199 eV
energy without entropy = -443.98216665 energy(sigma->0) = -444.03335688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4368246E-03 (-0.1017241E-03)
number of electron 326.0000064 magnetization
augmentation part 9.1846887 magnetization
Broyden mixing:
rms(total) = 0.33160E-02 rms(broyden)= 0.29000E-02
rms(prec ) = 0.31761E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
5.2686 2.5654 2.5654 1.7711 1.7711 1.6933 1.0520 1.0520 0.9392 0.7450
0.7450 0.5303 0.5303 0.7622 0.7307 0.7307 0.6581 0.6581 0.4165 0.3658
0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37388.35580449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31439539
PAW double counting = 34899.41227815 -34229.93361833
entropy T*S EENTRO = -0.07516326
eigenvalues EBANDS = -2611.42574830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05938882 eV
energy without entropy = -443.98422556 energy(sigma->0) = -444.03433440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3189330E-03 (-0.6429335E-05)
number of electron 326.0000064 magnetization
augmentation part 9.1838820 magnetization
Broyden mixing:
rms(total) = 0.39606E-02 rms(broyden)= 0.39179E-02
rms(prec ) = 0.40577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
5.4841 2.8389 2.3854 1.8686 1.8686 1.8886 1.1562 1.1562 0.9771 0.7447
0.7447 0.5303 0.5303 0.7733 0.7733 0.7835 0.7835 0.6391 0.6391 0.3658
0.4165 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37388.27260773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31241503
PAW double counting = 34898.55928703 -34229.07994340
entropy T*S EENTRO = -0.07583878
eigenvalues EBANDS = -2611.50729193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05970775 eV
energy without entropy = -443.98386897 energy(sigma->0) = -444.03442816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1042494E-03 (-0.1725852E-05)
number of electron 326.0000064 magnetization
augmentation part 9.1839122 magnetization
Broyden mixing:
rms(total) = 0.15248E-02 rms(broyden)= 0.14885E-02
rms(prec ) = 0.16473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
6.2343 3.1163 2.2070 2.2070 1.9545 1.9545 1.1554 1.1554 1.1534 0.9293
0.9293 0.7411 0.7411 0.5303 0.5303 0.7488 0.7338 0.7338 0.6468 0.6468
0.4165 0.3658 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37388.20592562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31055983
PAW double counting = 34898.22206176 -34228.74167418
entropy T*S EENTRO = -0.07543860
eigenvalues EBANDS = -2611.57366722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05981200 eV
energy without entropy = -443.98437340 energy(sigma->0) = -444.03466580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1026698E-03 (-0.1884451E-05)
number of electron 326.0000064 magnetization
augmentation part 9.1846697 magnetization
Broyden mixing:
rms(total) = 0.12068E-02 rms(broyden)= 0.12016E-02
rms(prec ) = 0.13478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
6.6787 3.1273 2.2908 2.2908 1.8864 1.8864 1.1697 1.1697 1.0873 1.0873
0.7437 0.7437 0.5303 0.5303 0.9465 0.7673 0.7673 0.7970 0.7970 0.6439
0.6439 0.4165 0.3658 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37388.16640092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30990825
PAW double counting = 34898.30842988 -34228.82783095
entropy T*S EENTRO = -0.07558710
eigenvalues EBANDS = -2611.61270586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05991467 eV
energy without entropy = -443.98432757 energy(sigma->0) = -444.03471897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2037375E-04 (-0.1068848E-05)
number of electron 326.0000064 magnetization
augmentation part 9.1839777 magnetization
Broyden mixing:
rms(total) = 0.88681E-03 rms(broyden)= 0.88181E-03
rms(prec ) = 0.99082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
6.8015 3.2803 2.5110 2.0417 2.0417 1.8206 1.8206 1.1304 1.1304 0.9453
0.9453 1.0485 0.9687 0.7418 0.7418 0.5303 0.5303 0.7433 0.7347 0.7347
0.6485 0.6485 0.4165 0.3658 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37388.14013076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30996319
PAW double counting = 34898.21859041 -34228.73837056
entropy T*S EENTRO = -0.07548761
eigenvalues EBANDS = -2611.63877175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05993504 eV
energy without entropy = -443.98444743 energy(sigma->0) = -444.03477251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2590020E-04 (-0.1277372E-05)
number of electron 326.0000064 magnetization
augmentation part 9.1834586 magnetization
Broyden mixing:
rms(total) = 0.23650E-02 rms(broyden)= 0.23515E-02
rms(prec ) = 0.26841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
7.1472 3.2365 2.6138 2.0730 2.0730 1.8324 1.8324 1.0613 1.0613 1.1167
1.1167 0.9533 0.7443 0.7443 0.5303 0.5303 0.8010 0.8010 0.7929 0.7633
0.7633 0.6437 0.6437 0.4165 0.3658 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37388.12923367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31022764
PAW double counting = 34898.67864441 -34229.19894142
entropy T*S EENTRO = -0.07521682
eigenvalues EBANDS = -2611.64971310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05996094 eV
energy without entropy = -443.98474412 energy(sigma->0) = -444.03488867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.4163936E-05 (-0.1292679E-05)
number of electron 326.0000064 magnetization
augmentation part 9.1834586 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.12239782
-Hartree energ DENC = -37388.13382517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31023776
PAW double counting = 34898.68055593 -34229.20036276
entropy T*S EENTRO = -0.07534924
eigenvalues EBANDS = -2611.64549366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05996511 eV
energy without entropy = -443.98461586 energy(sigma->0) = -444.03484869
--------------------------------------------------------------------------------------------------------
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 -89.9243 2 -89.9552 3 -89.9244 4 -89.9269 5 -90.0733
6 -90.0884 7 -89.8082 8 -90.2666 9 -89.8047 10 -90.2587
11 -90.3114 12 -89.9011 13 -89.9299 14 -89.9107 15 -89.9829
16 -90.0808 17 -90.0705 18 -89.9078 19 -90.2545 20 -89.9205
21 -90.2655 22 -89.9234 23 -89.9700 24 -89.9249 25 -89.9229
26 -90.1500 27 -90.0741 28 -89.7743 29 -90.2699 30 -89.7979
31 -90.2597 32 -89.9063 33 -89.9316 34 -89.9069 35 -89.9758
36 -90.0205 37 -90.1434 38 -89.9310 39 -90.2547 40 -89.9384
41 -90.2651 42 -90.2847 43 -76.5871 44 -76.8493 45 -77.0362
46 -77.0376 47 -76.7636 48 -76.6227 49 -77.0371 50 -77.0393
51 -76.5499 52 -76.8040 53 -77.0309 54 -77.0359 55 -76.8290
56 -76.5515 57 -77.0369 58 -77.0334 59 -40.0472 60 -40.3370
61 -40.3681 62 -39.9648 63 -40.4486 64 -40.3642 65 -40.3426
66 -40.3208 67 -39.9541 68 -40.3447 69 -40.3643 70 -39.9981
71 -40.3673 72 -40.3366 73 -36.9673 74 -68.2263 75 -80.6558
76 -80.2628 77 -80.3470 78 -80.9753 79 -77.7381 80 -77.7587
E-fermi : -0.9781 XC(G=0): -5.5456 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1957 2.00000
2 -24.9650 2.00000
3 -24.3866 2.00000
4 -24.3746 2.00000
5 -21.7772 2.00000
6 -21.7436 2.00000
7 -21.7333 2.00000
8 -21.6289 2.00000
9 -21.2447 2.00000
10 -21.2446 2.00000
11 -21.2423 2.00000
12 -21.2409 2.00000
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14 -21.0248 2.00000
15 -20.9244 2.00000
16 -20.8070 2.00000
17 -20.8053 2.00000
18 -20.7449 2.00000
19 -20.6724 2.00000
20 -20.5435 2.00000
21 -20.4669 2.00000
22 -20.4391 2.00000
23 -15.4919 2.00000
24 -12.4356 2.00000
25 -11.7462 2.00000
26 -11.4362 2.00000
27 -11.3596 2.00000
28 -10.9998 2.00000
29 -10.9855 2.00000
30 -10.8026 2.00000
31 -10.6726 2.00000
32 -10.4980 2.00000
33 -10.4749 2.00000
34 -10.3682 2.00000
35 -10.3653 2.00000
36 -10.2597 2.00000
37 -10.2304 2.00000
38 -10.1402 2.00000
39 -10.1127 2.00000
40 -10.1004 2.00000
41 -9.7716 2.00000
42 -9.7217 2.00000
43 -9.7002 2.00000
44 -9.6856 2.00000
45 -9.5546 2.00000
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48 -9.2270 2.00000
49 -9.1467 2.00000
50 -8.9238 2.00000
51 -8.9055 2.00000
52 -8.7601 2.00000
53 -8.7303 2.00000
54 -8.5278 2.00000
55 -8.3681 2.00000
56 -8.1745 2.00000
57 -8.0689 2.00000
58 -7.9687 2.00000
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60 -7.8546 2.00000
61 -7.7410 2.00000
62 -7.7040 2.00000
63 -7.6298 2.00000
64 -7.5199 2.00000
65 -7.1957 2.00000
66 -7.1054 2.00000
67 -7.0486 2.00000
68 -6.9981 2.00000
69 -6.9455 2.00000
70 -6.9292 2.00000
71 -6.8867 2.00000
72 -6.8228 2.00000
73 -6.8046 2.00000
74 -6.7095 2.00000
75 -6.6468 2.00000
76 -6.5898 2.00000
77 -6.4515 2.00000
78 -6.3487 2.00000
79 -6.3007 2.00000
80 -6.1231 2.00000
81 -5.9826 2.00000
82 -5.8956 2.00000
83 -5.8161 2.00000
84 -5.7801 2.00000
85 -5.7528 2.00000
86 -5.7226 2.00000
87 -5.6531 2.00000
88 -5.6142 2.00000
89 -5.5824 2.00000
90 -5.4695 2.00000
91 -5.3908 2.00000
92 -5.3213 2.00000
93 -5.1988 2.00000
94 -5.1344 2.00000
95 -5.0993 2.00000
96 -5.0631 2.00000
97 -5.0613 2.00000
98 -4.9936 2.00000
99 -4.9149 2.00000
100 -4.8526 2.00000
101 -4.8105 2.00000
102 -4.7846 2.00000
103 -4.7599 2.00000
104 -4.7332 2.00000
105 -4.7005 2.00000
106 -4.6792 2.00000
107 -4.6502 2.00000
108 -4.6024 2.00000
109 -4.5747 2.00000
110 -4.5332 2.00000
111 -4.5039 2.00000
112 -4.4727 2.00000
113 -4.4367 2.00000
114 -4.4364 2.00000
115 -4.3835 2.00000
116 -4.2742 2.00000
117 -4.2321 2.00000
118 -4.1849 2.00000
119 -4.1805 2.00000
120 -4.1068 2.00000
121 -4.0795 2.00000
122 -4.0592 2.00000
123 -3.8194 2.00000
124 -3.8020 2.00000
125 -3.7782 2.00000
126 -3.7651 2.00000
127 -3.6484 2.00000
128 -3.5960 2.00000
129 -3.5589 2.00000
130 -3.5494 2.00000
131 -3.5277 2.00000
132 -3.5097 2.00000
133 -3.2725 2.00000
134 -3.2266 2.00000
135 -2.9912 2.00000
136 -2.7089 2.00000
137 -2.6937 2.00000
138 -2.6232 2.00000
139 -2.5308 2.00000
140 -2.4103 2.00000
141 -2.4078 2.00000
142 -2.3922 2.00000
143 -2.3827 2.00000
144 -2.3657 2.00000
145 -2.3173 2.00000
146 -2.3068 2.00000
147 -2.2919 2.00000
148 -2.2441 2.00000
149 -2.2089 2.00000
150 -2.1678 2.00000
151 -2.0376 2.00000
152 -2.0228 2.00000
153 -1.9926 2.00000
154 -1.9524 2.00000
155 -1.8718 2.00000
156 -1.8110 2.00000
157 -1.7074 2.00000
158 -1.5188 2.00089
159 -1.4581 2.00357
160 -1.2509 2.06599
161 -1.0777 1.73837
162 -1.0421 1.51198
163 -0.9749 0.97359
164 -0.7205 -0.06980
165 0.2322 -0.00000
166 0.5561 -0.00000
167 0.5624 -0.00000
168 0.6261 -0.00000
169 0.6321 -0.00000
170 0.6342 -0.00000
171 0.8153 -0.00000
172 0.8389 -0.00000
173 0.8864 -0.00000
174 0.9211 -0.00000
175 0.9837 -0.00000
176 1.1246 -0.00000
177 1.1431 -0.00000
178 1.2938 -0.00000
179 1.4910 -0.00000
180 1.5207 -0.00000
181 1.6306 -0.00000
182 1.6372 -0.00000
183 1.9951 -0.00000
184 2.0017 -0.00000
185 2.0619 -0.00000
186 2.1417 -0.00000
187 2.1811 -0.00000
188 2.2027 -0.00000
189 2.3259 -0.00000
190 2.3658 -0.00000
191 2.3865 -0.00000
192 2.4074 -0.00000
193 2.4458 -0.00000
194 2.4779 -0.00000
195 2.5064 -0.00000
196 2.7287 -0.00000
197 2.7333 -0.00000
198 2.7931 -0.00000
199 2.9161 -0.00000
200 3.0703 -0.00000
201 3.0952 -0.00000
202 3.1016 -0.00000
203 3.1160 -0.00000
204 3.1255 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1946 2.00000
2 -24.9649 2.00000
3 -24.3857 2.00000
4 -24.3744 2.00000
5 -21.7430 2.00000
6 -21.6204 2.00000
7 -21.6177 2.00000
8 -21.5866 2.00000
9 -21.5844 2.00000
10 -21.4741 2.00000
11 -21.4357 2.00000
12 -20.9264 2.00000
13 -20.9235 2.00000
14 -20.9215 2.00000
15 -20.8872 2.00000
16 -20.8838 2.00000
17 -20.8118 2.00000
18 -20.6794 2.00000
19 -20.6523 2.00000
20 -20.6230 2.00000
21 -20.5236 2.00000
22 -20.4384 2.00000
23 -15.4911 2.00000
24 -11.9073 2.00000
25 -11.9006 2.00000
26 -11.2647 2.00000
27 -11.2607 2.00000
28 -11.0411 2.00000
29 -11.0141 2.00000
30 -10.8980 2.00000
31 -10.8911 2.00000
32 -10.7852 2.00000
33 -10.6917 2.00000
34 -10.5986 2.00000
35 -10.5822 2.00000
36 -10.4103 2.00000
37 -10.3635 2.00000
38 -10.3571 2.00000
39 -10.3181 2.00000
40 -9.7824 2.00000
41 -9.7600 2.00000
42 -9.7361 2.00000
43 -9.6336 2.00000
44 -9.6243 2.00000
45 -9.4788 2.00000
46 -9.4605 2.00000
47 -9.4580 2.00000
48 -9.4199 2.00000
49 -9.3609 2.00000
50 -8.7407 2.00000
51 -8.7363 2.00000
52 -8.6816 2.00000
53 -8.5317 2.00000
54 -8.5205 2.00000
55 -8.4353 2.00000
56 -8.3244 2.00000
57 -8.1072 2.00000
58 -7.8890 2.00000
59 -7.8011 2.00000
60 -7.6130 2.00000
61 -7.6052 2.00000
62 -7.5289 2.00000
63 -7.5066 2.00000
64 -7.3880 2.00000
65 -7.2748 2.00000
66 -7.0169 2.00000
67 -6.9473 2.00000
68 -6.8856 2.00000
69 -6.7896 2.00000
70 -6.7379 2.00000
71 -6.7204 2.00000
72 -6.6556 2.00000
73 -6.5591 2.00000
74 -6.4238 2.00000
75 -6.1890 2.00000
76 -6.0862 2.00000
77 -6.0692 2.00000
78 -6.0325 2.00000
79 -5.9841 2.00000
80 -5.9247 2.00000
81 -5.8565 2.00000
82 -5.8444 2.00000
83 -5.7134 2.00000
84 -5.6787 2.00000
85 -5.6414 2.00000
86 -5.5632 2.00000
87 -5.5329 2.00000
88 -5.5127 2.00000
89 -5.4622 2.00000
90 -5.4384 2.00000
91 -5.4249 2.00000
92 -5.3723 2.00000
93 -5.3135 2.00000
94 -5.2532 2.00000
95 -5.2324 2.00000
96 -5.1665 2.00000
97 -5.0708 2.00000
98 -5.0516 2.00000
99 -5.0038 2.00000
100 -4.9903 2.00000
101 -4.9542 2.00000
102 -4.9316 2.00000
103 -4.9122 2.00000
104 -4.7642 2.00000
105 -4.7366 2.00000
106 -4.7241 2.00000
107 -4.7079 2.00000
108 -4.6854 2.00000
109 -4.5979 2.00000
110 -4.5768 2.00000
111 -4.5645 2.00000
112 -4.4861 2.00000
113 -4.4627 2.00000
114 -4.3933 2.00000
115 -4.3685 2.00000
116 -4.2847 2.00000
117 -4.2735 2.00000
118 -4.2418 2.00000
119 -4.2192 2.00000
120 -4.1281 2.00000
121 -4.1063 2.00000
122 -4.0407 2.00000
123 -3.9949 2.00000
124 -3.9593 2.00000
125 -3.9126 2.00000
126 -3.8929 2.00000
127 -3.8717 2.00000
128 -3.7468 2.00000
129 -3.7101 2.00000
130 -3.5114 2.00000
131 -3.4967 2.00000
132 -3.4223 2.00000
133 -3.4058 2.00000
134 -3.3300 2.00000
135 -3.3233 2.00000
136 -3.1608 2.00000
137 -3.1599 2.00000
138 -3.1484 2.00000
139 -3.0924 2.00000
140 -3.0058 2.00000
141 -2.9544 2.00000
142 -2.9235 2.00000
143 -2.7479 2.00000
144 -2.6812 2.00000
145 -2.4159 2.00000
146 -2.4055 2.00000
147 -2.3989 2.00000
148 -2.2979 2.00000
149 -2.2882 2.00000
150 -2.2327 2.00000
151 -2.2221 2.00000
152 -2.1280 2.00000
153 -2.1141 2.00000
154 -2.0486 2.00000
155 -1.9811 2.00000
156 -1.9714 2.00000
157 -1.9521 2.00000
158 -1.9085 2.00000
159 -1.8977 2.00000
160 -1.7643 2.00000
161 -1.7478 2.00000
162 -1.4557 2.00376
163 -1.0741 1.71817
164 -0.9844 1.05324
165 0.3036 -0.00000
166 0.3165 -0.00000
167 0.7729 -0.00000
168 0.7793 -0.00000
169 1.4628 -0.00000
170 1.4919 -0.00000
171 1.5484 -0.00000
172 1.5540 -0.00000
173 1.5650 -0.00000
174 1.5851 -0.00000
175 1.7172 -0.00000
176 1.7221 -0.00000
177 1.9071 -0.00000
178 1.9213 -0.00000
179 2.1242 -0.00000
180 2.1452 -0.00000
181 2.1748 -0.00000
182 2.1871 -0.00000
183 2.2902 -0.00000
184 2.2943 -0.00000
185 2.3112 -0.00000
186 2.3170 -0.00000
187 2.3350 -0.00000
188 2.3454 -0.00000
189 2.5314 -0.00000
190 2.5329 -0.00000
191 2.5597 -0.00000
192 2.5730 -0.00000
193 2.7379 -0.00000
194 2.7599 -0.00000
195 3.2549 -0.00000
196 3.2608 -0.00000
197 3.3461 -0.00000
198 3.3537 -0.00000
199 3.4167 -0.00000
200 3.4368 -0.00000
201 3.4476 -0.00000
202 3.4600 -0.00000
203 3.5595 -0.00000
204 3.5856 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1953 2.00000
2 -24.9644 2.00000
3 -24.3860 2.00000
4 -24.3745 2.00000
5 -21.7612 2.00000
6 -21.7501 2.00000
7 -21.7432 2.00000
8 -21.6285 2.00000
9 -21.2440 2.00000
10 -21.2435 2.00000
11 -21.2434 2.00000
12 -21.2413 2.00000
13 -21.0566 2.00000
14 -21.0247 2.00000
15 -20.9269 2.00000
16 -20.8048 2.00000
17 -20.7822 2.00000
18 -20.7662 2.00000
19 -20.6741 2.00000
20 -20.5324 2.00000
21 -20.4752 2.00000
22 -20.4385 2.00000
23 -15.4919 2.00000
24 -12.1903 2.00000
25 -12.1514 2.00000
26 -11.5377 2.00000
27 -11.4900 2.00000
28 -10.8923 2.00000
29 -10.8296 2.00000
30 -10.4819 2.00000
31 -10.4180 2.00000
32 -10.4107 2.00000
33 -10.4039 2.00000
34 -10.3337 2.00000
35 -10.2477 2.00000
36 -10.2335 2.00000
37 -10.2113 2.00000
38 -10.2069 2.00000
39 -10.1525 2.00000
40 -10.1240 2.00000
41 -10.1099 2.00000
42 -9.7933 2.00000
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44 -9.7224 2.00000
45 -9.7084 2.00000
46 -9.4240 2.00000
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48 -9.3561 2.00000
49 -9.2546 2.00000
50 -8.8823 2.00000
51 -8.8581 2.00000
52 -8.8365 2.00000
53 -8.7995 2.00000
54 -8.3619 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28735.37587-34212.01077 28190.69172 100.75791 -44.07010 -55.19119
Hartree 33129.63921-27894.02397 32152.51541 72.43449 -47.77038 -49.23976
E(xc) -1327.77942 -1329.21927 -1327.35128 0.03839 0.11729 -0.15416
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n-local 893.91924 910.16787 909.86221 0.47642 -1.41681 4.00711
augment -23.31868 -21.58052 -23.66592 0.12707 0.63277 1.66739
Kinetic 4560.33217 4540.43278 4513.80981 5.12948 4.61428 0.44263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1723774 -19.2564373 -17.9722113 -0.7383710 0.5068894 -0.5562016
in kB -3.1783385 -14.6687296 -13.6904613 -0.5624594 0.3861266 -0.4236906
external PRESSURE = -10.5125098 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.624E+03 -.501E+02 -.500E+02 -.645E+03 0.565E+02 0.239E+02 0.210E+02 -.644E+01 -.226E-05 -.190E-02 -.615E-03
-.359E+01 -.429E+03 0.958E+01 0.264E+02 0.450E+03 -.160E+02 -.229E+02 -.209E+02 0.644E+01 0.118E-03 0.396E-02 0.216E-03
-.202E+02 -.350E+03 -.851E+02 0.536E+02 0.356E+03 0.812E+02 -.335E+02 -.591E+01 0.380E+01 0.169E-02 0.610E-02 -.290E-02
0.263E+02 0.624E+03 0.505E+02 -.501E+02 -.645E+03 -.568E+02 0.239E+02 0.210E+02 0.636E+01 -.351E-05 -.230E-02 -.116E-04
0.259E+02 0.619E+03 -.504E+02 -.496E+02 -.639E+03 0.563E+02 0.237E+02 0.206E+02 -.588E+01 0.184E-04 -.141E-02 0.592E-03
0.387E+02 -.310E+03 0.479E+02 -.669E+02 0.311E+03 -.271E+02 0.282E+02 -.111E+01 -.209E+02 -.924E-03 0.645E-02 0.150E-02
-.478E+02 -.440E+03 -.204E+02 0.699E+02 0.461E+03 0.263E+02 -.220E+02 -.214E+02 -.586E+01 -.396E-03 0.449E-02 0.422E-03
0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.210E+02 0.616E+01 -.376E-04 -.106E-02 0.696E-05
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.644E+01 -.326E-04 -.194E-02 -.610E-03
-.451E+02 -.447E+03 0.692E+01 0.676E+02 0.468E+03 -.135E+02 -.226E+02 -.211E+02 0.661E+01 -.472E-03 0.360E-02 0.463E-03
-.360E+01 -.202E+03 -.164E+02 0.201E+01 0.199E+03 -.638E+00 0.163E+01 0.267E+01 0.171E+02 -.280E-02 0.983E-02 -.397E-02
0.261E+02 0.624E+03 0.507E+02 -.500E+02 -.645E+03 -.570E+02 0.238E+02 0.209E+02 0.637E+01 -.245E-04 -.228E-02 -.738E-05
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 -.364E-04 -.144E-02 0.597E-03
0.402E+02 -.860E+02 0.313E+02 -.454E+02 0.869E+02 -.358E+02 0.511E+01 -.946E+00 0.449E+01 -.193E-04 0.543E-03 0.715E-04
-.412E+02 0.109E+03 -.307E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.834E+00 -.466E+01 -.543E-05 -.182E-03 0.388E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.357E+02 -.530E+01 0.877E+00 0.469E+01 0.109E-04 -.339E-03 -.850E-04
0.418E+02 -.854E+02 -.287E+02 -.469E+02 0.865E+02 0.332E+02 0.511E+01 -.109E+01 -.443E+01 0.117E-04 0.573E-03 0.878E-04
0.480E+02 -.116E+03 -.239E+01 -.537E+02 0.121E+03 0.185E+00 0.572E+01 -.542E+01 0.230E+01 0.190E-03 0.785E-03 -.429E-03
-.416E+02 0.110E+03 -.309E+02 0.468E+02 -.111E+03 0.356E+02 -.529E+01 0.872E+00 -.469E+01 0.630E-05 -.356E-03 -.404E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.871E+00 0.464E+01 0.131E-04 -.204E-03 0.692E-04
-.357E+02 -.115E+03 0.230E+02 0.411E+02 0.121E+03 -.232E+02 -.553E+01 -.578E+01 0.150E+00 -.126E-03 0.822E-03 0.255E-03
0.372E+02 -.823E+02 0.299E+02 -.423E+02 0.833E+02 -.343E+02 0.511E+01 -.957E+00 0.440E+01 0.438E-05 0.638E-03 0.893E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.841E+00 -.467E+01 -.821E-05 -.189E-03 0.366E-04
-.416E+02 0.110E+03 0.311E+02 0.468E+02 -.111E+03 -.358E+02 -.529E+01 0.877E+00 0.469E+01 0.875E-05 -.341E-03 -.880E-04
0.348E+02 -.851E+02 -.333E+02 -.399E+02 0.861E+02 0.378E+02 0.507E+01 -.102E+01 -.447E+01 -.990E-04 0.580E-03 0.102E-03
-.417E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.870E+00 -.469E+01 0.140E-04 -.362E-03 -.337E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.847E+00 0.465E+01 -.768E-05 -.204E-03 0.786E-04
0.769E+01 -.652E+02 -.559E+01 -.718E+01 0.621E+02 0.468E+01 -.755E+00 0.462E+01 0.124E+01 0.119E-02 -.417E-02 -.150E-02
0.186E+02 -.485E+03 -.312E+02 -.207E+02 0.496E+03 0.331E+02 0.226E+01 -.106E+02 -.195E+01 0.371E-02 0.138E-02 -.430E-02
-.213E+03 -.754E+03 -.733E+02 0.255E+03 0.767E+03 0.669E+02 -.425E+02 -.135E+02 0.631E+01 -.557E-02 0.348E-02 -.516E-02
-.702E+00 -.754E+03 0.350E+03 0.797E+01 0.772E+03 -.395E+03 -.738E+01 -.172E+02 0.449E+02 0.344E-02 0.353E-02 0.838E-02
0.474E+02 -.781E+03 -.335E+03 -.582E+02 0.797E+03 0.379E+03 0.108E+02 -.161E+02 -.437E+02 -.172E-02 0.120E-02 -.825E-02
0.195E+03 -.742E+03 0.377E+02 -.234E+03 0.754E+03 -.287E+02 0.395E+02 -.117E+02 -.900E+01 0.532E-02 0.308E-02 0.262E-02
0.874E+02 -.858E+03 -.125E+03 -.921E+02 0.896E+03 0.133E+03 0.454E+01 -.394E+02 -.731E+01 0.292E-02 -.935E-02 -.361E-02
-.162E+03 -.812E+03 0.221E+03 0.164E+03 0.816E+03 -.224E+03 -.230E+01 -.497E+01 0.271E+01 -.199E-02 -.108E-01 0.462E-02
-----------------------------------------------------------------------------------------------
-.732E+02 0.487E+02 0.206E+02 0.142E-12 -.193E-11 0.000E+00 0.732E+02 -.488E+02 -.206E+02 0.609E-02 0.523E-01 -.789E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50100 7.77860 0.68194 -0.000845 -0.001659 0.000243
6.50382 9.75396 4.81794 0.007764 -0.004539 0.007216
0.75316 7.77528 2.09150 0.000218 0.003486 0.003049
0.75454 9.70375 3.44483 0.004588 -0.000601 -0.002387
6.55791 13.71118 4.73255 -0.000211 0.000264 0.021211
0.79338 13.60990 3.32951 0.039590 0.038012 0.009488
6.50241 11.60711 0.71088 0.035497 0.042497 -0.051590
6.47460 5.80768 4.79200 0.001970 -0.003498 0.002926
0.76077 11.60765 2.08873 0.015228 0.005936 0.026646
0.72648 5.78887 3.40222 0.000908 -0.004407 -0.005410
2.56696 16.68451 5.70912 0.075456 0.035900 -0.688706
6.50375 7.79216 6.11762 -0.000354 0.003900 -0.002267
6.50682 9.71677 10.17626 -0.005807 -0.021120 0.001244
0.75562 7.80359 7.51996 0.004155 0.003244 -0.005389
0.76211 9.78125 8.80617 0.000798 0.036073 -0.014787
6.50494 13.60349 10.28926 0.042307 0.059527 -0.025579
0.75965 13.72502 8.91753 0.032702 -0.307281 0.125864
6.51415 11.75188 6.08769 0.003424 -0.003302 0.033560
6.47508 5.78757 10.21635 -0.000837 -0.003210 0.007085
0.75935 11.77566 7.50766 0.006718 0.058447 0.040655
0.72802 5.81023 8.83065 0.000534 -0.011831 -0.000185
2.66929 7.77774 0.68252 0.001753 0.000287 0.001409
2.67492 9.74743 4.81242 -0.011197 0.041718 0.018573
4.58544 7.77903 2.09097 -0.000397 -0.012771 -0.002623
4.59222 9.70513 3.44518 -0.007721 -0.004187 -0.005075
2.71489 13.69406 4.71593 -0.009455 -0.120135 -0.057943
4.64320 13.63845 3.34528 -0.034005 0.016066 -0.002545
2.68761 11.60706 0.72225 -0.022510 -0.001702 -0.024447
2.64307 5.80161 4.79058 0.001181 -0.002590 0.000373
4.60203 11.62276 2.11155 -0.005726 0.003483 -0.006192
4.55899 5.79200 3.40161 0.002494 -0.005437 -0.003268
2.66947 7.78629 6.11630 0.004105 0.020323 -0.006111
2.67862 9.71867 10.18169 -0.000290 -0.011631 -0.001063
4.58634 7.79717 7.51554 0.000716 0.006423 0.005964
4.59234 9.77183 8.80266 -0.005054 0.001641 0.001401
2.67087 13.59310 10.30545 0.021104 0.020976 0.044779
4.57427 13.68565 8.91295 -0.022554 0.087667 -0.044894
2.68013 11.74153 6.09712 -0.016182 0.088112 -0.007578
2.64311 5.78703 10.21747 0.004156 -0.007087 0.003753
4.59948 11.75911 7.50463 -0.017572 0.014400 -0.002244
4.55881 5.80641 8.83049 0.001265 -0.004573 -0.004213
4.60258 16.73630 8.01425 0.293661 -0.327384 0.272115
2.73953 15.05468 5.61925 -0.143051 -0.389151 0.116331
0.85718 14.93024 2.29160 -0.019636 -0.015061 0.006767
2.55848 4.50422 5.86486 0.006440 0.004977 0.003114
0.64062 4.48119 2.34009 0.006585 0.000781 -0.000901
2.77667 14.91024 0.50363 -0.019422 -0.031566 0.005020
0.98136 15.16948 8.17959 -0.038068 0.205764 -0.150275
2.55718 4.48228 0.44568 0.006440 0.001503 0.000970
0.64295 4.52419 7.74301 0.006196 -0.001825 -0.002120
6.53410 15.04889 5.69956 0.074870 -0.036415 0.010717
4.70657 14.93649 2.28635 0.013924 -0.007907 -0.010084
6.38905 4.51181 5.86811 0.005358 0.001558 0.001907
4.47455 4.48460 2.33915 0.006278 0.001485 -0.000598
6.60507 14.92655 0.48179 0.007339 -0.007249 -0.008664
4.54980 15.08132 8.05568 0.038819 -0.041374 0.048954
6.38994 4.48329 0.44506 0.006245 0.000955 0.000374
4.47343 4.51830 7.74522 0.006814 -0.000371 -0.001822
0.09320 15.03295 1.63877 -0.006219 -0.001381 0.003868
7.15002 4.42595 6.51965 -0.002567 -0.003893 -0.004193
1.39998 4.39004 1.68912 -0.004319 -0.003933 0.003406
2.00956 15.03378 1.14959 0.023284 0.018881 -0.001857
0.27622 15.79172 7.91243 -0.065918 -0.037342 0.099653
7.14864 4.39270 1.09714 -0.003718 -0.003958 -0.004962
1.40532 4.43283 7.09398 -0.002364 -0.006975 0.001324
7.23254 15.73903 5.65931 -0.094563 0.042411 -0.064796
3.93471 15.04055 1.64053 -0.007149 0.010190 0.026604
3.31857 4.41762 6.51700 -0.001144 -0.002821 -0.003487
5.23323 4.39339 1.68723 -0.004230 -0.002348 0.005130
5.84331 15.03972 1.13588 -0.037603 0.036018 0.030036
3.31653 4.39200 1.09682 -0.003771 -0.003456 -0.003548
5.23528 4.43040 7.09492 -0.002409 -0.006284 0.002571
3.37221 18.82288 7.05875 -0.243433 1.486758 0.329069
3.55103 17.33111 6.87169 0.179040 0.491932 -0.057014
6.15543 17.09208 7.81497 0.008548 0.013929 -0.037691
2.76548 17.17808 4.20806 -0.108748 0.078326 0.016017
4.25492 17.22901 9.49464 0.006523 0.018264 -0.057117
0.99373 16.92875 6.01548 -0.046881 0.011425 -0.082411
3.22325 19.82258 7.29414 -0.154251 -0.867351 0.159561
4.51828 18.91711 5.51886 0.165186 -0.683936 -0.042913
-----------------------------------------------------------------------------------
total drift: 0.017742 0.006852 0.003262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0599651078 eV
energy without entropy= -443.9846158640 energy(sigma->0) = -444.03484869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.166 1.793
6 0.711 0.922 0.152 1.785
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.629 0.960 0.490 2.078
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.924 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.712 0.920 0.152 1.784
17 0.706 0.921 0.171 1.798
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.063 1.719
26 0.704 0.917 0.174 1.795
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.924 0.153 1.788
37 0.704 0.916 0.172 1.792
38 0.726 0.915 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.626 0.954 0.486 2.067
43 1.237 2.976 0.005 4.219
44 1.247 2.935 0.009 4.192
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 2.950 0.010 4.203
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.119 0.006 0.000 0.125
74 0.993 2.140 0.006 3.140
75 1.472 3.753 0.005 5.231
76 1.475 3.750 0.006 5.230
77 1.474 3.749 0.006 5.229
78 1.472 3.756 0.005 5.232
79 1.476 3.708 0.005 5.189
80 1.495 3.571 0.001 5.067
--------------------------------------------------
tot 61.82 110.39 5.04 177.24
total amount of memory used by VASP MPI-rank0 810209. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9194. 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): 836.104
User time (sec): 834.244
System time (sec): 1.860
Elapsed time (sec): 836.197
Maximum memory used (kb): 1601852.
Average memory used (kb): N/A
Minor page faults: 184091
Major page faults: 0
Voluntary context switches: 9261