./iterations/neb0_image04_iter15_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 11:22:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.857 0.542 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 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 0.338 0.658 0.523- 76 1.57 78 1.64 43 1.67 74 1.72
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 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.37
17 0.099 0.540 0.824- 48 1.65 16 2.35 36 2.37 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 23 2.36 24 2.36 2 2.36
26 0.353 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 30 2.36 5 2.36
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 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.33 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 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.660 0.742- 77 1.60 75 1.60 56 1.65 74 1.71
43 0.353 0.593 0.521- 26 1.65 11 1.67
44 0.112 0.589 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 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 0.123 0.599 0.757- 63 0.99 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.00 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.615 0.590 0.210- 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 1.02 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 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 0.042 0.626 0.725- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.00
66 0.945 0.621 0.524- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.446 0.740 0.646- 79 1.16
74 0.463 0.687 0.636- 42 1.71 11 1.72
75 0.803 0.675 0.721- 42 1.60
76 0.355 0.679 0.388- 11 1.57
77 0.553 0.681 0.877- 42 1.60
78 0.132 0.668 0.558- 11 1.64
79 0.427 0.785 0.667- 73 1.16
80 0.575 0.746 0.517-
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)
0.848440150 0.307171110 0.062902970
0.848901090 0.385151830 0.444649860
0.098328540 0.307052420 0.192981790
0.098583950 0.383187130 0.317774060
0.856574310 0.541564100 0.436422710
0.103136020 0.537348690 0.306884210
0.848070220 0.458430350 0.065775530
0.844847950 0.229331260 0.442126310
0.099153950 0.458324930 0.192653010
0.094772350 0.228611930 0.313974410
0.338213680 0.658428540 0.523157990
0.848696350 0.307716670 0.564473990
0.849167970 0.383755310 0.939087740
0.098559650 0.308258060 0.693957110
0.099584170 0.386437770 0.812339530
0.849393040 0.536914580 0.950059650
0.098594690 0.540497770 0.824331240
0.850318910 0.464027160 0.561797810
0.844905540 0.228551980 0.942692550
0.099423140 0.464537720 0.691738950
0.094942940 0.229499840 0.814900360
0.348347390 0.307158220 0.062995240
0.349154530 0.384726290 0.444055800
0.598420750 0.307214620 0.192882650
0.599322650 0.383388900 0.317698440
0.353142940 0.539364730 0.433611850
0.606110170 0.538891230 0.309198720
0.351028210 0.458312800 0.066925830
0.344838590 0.229093050 0.442017050
0.600519320 0.459301050 0.195550720
0.594878020 0.228728210 0.313920660
0.348294040 0.307451920 0.564413780
0.349665990 0.383783420 0.939464060
0.598473540 0.307918940 0.693471710
0.599349450 0.385843040 0.812178890
0.350183650 0.536717530 0.951328670
0.598174260 0.540101800 0.822734090
0.350102910 0.463153970 0.562679460
0.344864970 0.228543600 0.942795470
0.600312320 0.464193840 0.691924330
0.594833270 0.229314260 0.814889040
0.602668430 0.660050850 0.741884740
0.352844240 0.592626400 0.521088950
0.112136470 0.589479610 0.211344110
0.333894080 0.177852540 0.541123700
0.083673180 0.176976920 0.215965180
0.361837890 0.588852240 0.046205220
0.122803180 0.598671410 0.757086740
0.333772620 0.177027230 0.041121230
0.083977570 0.178728130 0.714504000
0.853347130 0.594144340 0.526334090
0.614797000 0.589768540 0.210216040
0.833786140 0.178164100 0.541447040
0.583982430 0.177115230 0.215846200
0.862327920 0.589425970 0.043936620
0.592731670 0.595157760 0.742678790
0.833926650 0.177050400 0.041058330
0.583810000 0.178466830 0.714700100
0.012304920 0.593611330 0.151124440
0.932995300 0.174809780 0.601592030
0.182658130 0.173395800 0.155876840
0.262065690 0.593583600 0.106344340
0.041907040 0.625789220 0.725105720
0.932829550 0.173513280 0.101258980
0.183369130 0.175122350 0.654594950
0.945248370 0.621251090 0.524332440
0.513555390 0.593941090 0.150846910
0.432962160 0.174467240 0.601336570
0.682892650 0.173537350 0.155677340
0.762620560 0.593599170 0.104860980
0.432789140 0.173481950 0.101208980
0.683133080 0.175017460 0.654672710
0.446035920 0.740268240 0.646375710
0.463128300 0.687128460 0.636354330
0.803375180 0.675388260 0.720962280
0.355106560 0.679492400 0.387755500
0.553040490 0.680685080 0.876617200
0.132437480 0.667972830 0.558035590
0.427463530 0.784962060 0.666526430
0.575181910 0.745857180 0.516831710
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)
0.84844015 0.30717111 0.06290297
0.84890109 0.38515183 0.44464986
0.09832854 0.30705242 0.19298179
0.09858395 0.38318713 0.31777406
0.85657431 0.54156410 0.43642271
0.10313602 0.53734869 0.30688421
0.84807022 0.45843035 0.06577553
0.84484795 0.22933126 0.44212631
0.09915395 0.45832493 0.19265301
0.09477235 0.22861193 0.31397441
0.33821368 0.65842854 0.52315799
0.84869635 0.30771667 0.56447399
0.84916797 0.38375531 0.93908774
0.09855965 0.30825806 0.69395711
0.09958417 0.38643777 0.81233953
0.84939304 0.53691458 0.95005965
0.09859469 0.54049777 0.82433124
0.85031891 0.46402716 0.56179781
0.84490554 0.22855198 0.94269255
0.09942314 0.46453772 0.69173895
0.09494294 0.22949984 0.81490036
0.34834739 0.30715822 0.06299524
0.34915453 0.38472629 0.44405580
0.59842075 0.30721462 0.19288265
0.59932265 0.38338890 0.31769844
0.35314294 0.53936473 0.43361185
0.60611017 0.53889123 0.30919872
0.35102821 0.45831280 0.06692583
0.34483859 0.22909305 0.44201705
0.60051932 0.45930105 0.19555072
0.59487802 0.22872821 0.31392066
0.34829404 0.30745192 0.56441378
0.34966599 0.38378342 0.93946406
0.59847354 0.30791894 0.69347171
0.59934945 0.38584304 0.81217889
0.35018365 0.53671753 0.95132867
0.59817426 0.54010180 0.82273409
0.35010291 0.46315397 0.56267946
0.34486497 0.22854360 0.94279547
0.60031232 0.46419384 0.69192433
0.59483327 0.22931426 0.81488904
0.60266843 0.66005085 0.74188474
0.35284424 0.59262640 0.52108895
0.11213647 0.58947961 0.21134411
0.33389408 0.17785254 0.54112370
0.08367318 0.17697692 0.21596518
0.36183789 0.58885224 0.04620522
0.12280318 0.59867141 0.75708674
0.33377262 0.17702723 0.04112123
0.08397757 0.17872813 0.71450400
0.85334713 0.59414434 0.52633409
0.61479700 0.58976854 0.21021604
0.83378614 0.17816410 0.54144704
0.58398243 0.17711523 0.21584620
0.86232792 0.58942597 0.04393662
0.59273167 0.59515776 0.74267879
0.83392665 0.17705040 0.04105833
0.58381000 0.17846683 0.71470010
0.01230492 0.59361133 0.15112444
0.93299530 0.17480978 0.60159203
0.18265813 0.17339580 0.15587684
0.26206569 0.59358360 0.10634434
0.04190704 0.62578922 0.72510572
0.93282955 0.17351328 0.10125898
0.18336913 0.17512235 0.65459495
0.94524837 0.62125109 0.52433244
0.51355539 0.59394109 0.15084691
0.43296216 0.17446724 0.60133657
0.68289265 0.17353735 0.15567734
0.76262056 0.59359917 0.10486098
0.43278914 0.17348195 0.10120898
0.68313308 0.17501746 0.65467271
0.44603592 0.74026824 0.64637571
0.46312830 0.68712846 0.63635433
0.80337518 0.67538826 0.72096228
0.35510656 0.67949240 0.38775550
0.55304049 0.68068508 0.87661720
0.13243748 0.66797283 0.55803559
0.42746353 0.78496206 0.66652643
0.57518191 0.74585718 0.51683171
position of ions in cartesian coordinates (Angst):
6.50168171 7.77947697 0.68169584
6.50521394 9.75443228 4.81878614
0.75350143 7.77647100 2.09139383
0.75545867 9.70467389 3.44380011
6.56401459 13.71576071 4.72962638
0.79034163 13.60900039 3.32578397
6.49884690 11.61029873 0.71282652
6.47415433 5.80808936 4.79143777
0.75982663 11.60762884 2.08783076
0.72625000 5.78987146 3.40262231
2.59176525 16.67549289 5.66959916
6.50364500 7.79329393 6.11735139
6.50725907 9.71906373 10.17713800
0.75527245 7.80700528 7.52059363
0.76312345 9.78700025 8.80353469
6.50898380 13.59800604 10.29604344
0.75554097 13.68875462 8.93349197
6.51607884 11.75204466 6.08834893
6.47459564 5.78835316 10.21620426
0.76188946 11.76497520 7.49655485
0.72755724 5.81235885 8.83128708
2.66942088 7.77915051 0.68269579
2.67560608 9.74365497 4.81234816
4.58575805 7.78057891 2.09031943
4.59266940 9.70978396 3.44298060
2.70616966 13.66005902 4.69916436
4.64468284 13.64806707 3.35086692
2.68996428 11.60732164 0.72529262
2.64253260 5.80205640 4.79025370
4.60183960 11.63235025 2.11923400
4.55860976 5.79281639 3.40203981
2.66901206 7.78658882 6.11669888
2.67952545 9.71977565 10.18121628
4.58616258 7.79841666 7.51533322
4.59287477 9.77193800 8.80179380
2.68349233 13.59301551 10.30979614
4.58386917 13.67872621 8.91618324
2.68287361 11.72993008 6.09790360
2.64273475 5.78814092 10.21731964
4.60025334 11.75626603 7.49856386
4.55826683 5.80765881 8.83116440
4.61830845 16.71657984 8.03999782
2.70388070 15.00897473 5.64717643
0.85931298 14.92927850 2.29039107
2.55866372 4.50432900 5.86429823
0.64119595 4.48215287 2.34047081
2.77279993 14.91338960 0.50073798
0.94105305 15.16207186 8.20474584
2.55773296 4.48342703 0.44564146
0.64352852 4.52650437 7.74326562
6.53928439 15.04741838 5.70401938
4.71125089 14.93659600 2.27816588
6.38938657 4.51221963 5.86780235
4.47511576 4.48565574 2.33918139
6.60810508 14.92792000 0.47615257
4.54216206 15.07308446 8.04860314
6.39046331 4.48401384 0.44495980
4.47379441 4.51988663 7.74539081
0.09429383 15.03391927 1.63777485
7.14963628 4.42726745 6.51960924
1.39972752 4.39145671 1.68927784
2.00823559 15.03321697 1.15248126
0.32113784 15.84886294 7.85815922
7.14836612 4.39443203 1.09736989
1.40517598 4.43518366 7.09401567
7.24353278 15.73392936 5.68232698
3.93542631 15.04227083 1.63476718
3.31783233 4.41859221 6.51684076
5.23307467 4.39504163 1.68711581
5.84403761 15.03361130 1.13640570
3.31650646 4.39363856 1.09682803
5.23491711 4.43252720 7.09485837
3.41801786 18.74818150 7.00494163
3.54899848 17.40235280 6.89633733
6.15634434 17.10501815 7.81325568
2.72121708 17.20896042 4.20220717
4.23800458 17.23916647 9.50012852
1.01488165 16.91721349 6.04757678
3.27569578 19.88010612 7.22332022
4.40767649 18.88972811 5.60103962
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2359
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088849E+04 (-0.1160686E+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 = 22702.20435606
-Hartree energ DENC = -36888.49732775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58105224
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02278860
eigenvalues EBANDS = -534.54934164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.84888040 eV
energy without entropy = 2088.82609180 energy(sigma->0) = 2088.84128420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229136E+04 (-0.2137408E+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 = 22702.20435606
-Hartree energ DENC = -36888.49732775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58105224
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00337845
eigenvalues EBANDS = -2763.65942802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.28737302 eV
energy without entropy = -140.28399457 energy(sigma->0) = -140.28624687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3250086E+03 (-0.3215014E+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 = 22702.20435606
-Hartree energ DENC = -36888.49732775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58105224
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03135992
eigenvalues EBANDS = -3088.64005614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.29598262 eV
energy without entropy = -465.26462269 energy(sigma->0) = -465.28552931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1219106E+02 (-0.1214660E+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 = 22702.20435606
-Hartree energ DENC = -36888.49732775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58105224
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03172827
eigenvalues EBANDS = -3100.83074436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.48703919 eV
energy without entropy = -477.45531091 energy(sigma->0) = -477.47646310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4610582E+00 (-0.4608257E+00)
number of electron 326.0000015 magnetization
augmentation part 12.2480977 magnetization
Broyden mixing:
rms(total) = 0.42834E+01 rms(broyden)= 0.42802E+01
rms(prec ) = 0.44808E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -36888.49732775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58105224
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03177024
eigenvalues EBANDS = -3101.29176055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.94809734 eV
energy without entropy = -477.91632711 energy(sigma->0) = -477.93750727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3022895E+02 (-0.1463196E+02)
number of electron 325.9999928 magnetization
augmentation part 8.4416734 magnetization
Broyden mixing:
rms(total) = 0.36436E+01 rms(broyden)= 0.36408E+01
rms(prec ) = 0.39017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37282.49722745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24443342
PAW double counting = 19899.87636372 -19231.13854468
entropy T*S EENTRO = -0.00737235
eigenvalues EBANDS = -2697.28303167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.71914875 eV
energy without entropy = -447.71177640 energy(sigma->0) = -447.71669130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5130860E+01 (-0.1476752E+02)
number of electron 326.0000039 magnetization
augmentation part 9.4546526 magnetization
Broyden mixing:
rms(total) = 0.20249E+01 rms(broyden)= 0.20213E+01
rms(prec ) = 0.21437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7944
1.1656 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37309.76742856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.17049302
PAW double counting = 24198.37632291 -23528.25588247
entropy T*S EENTRO = -0.02674953
eigenvalues EBANDS = -2676.43299413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.85000850 eV
energy without entropy = -452.82325897 energy(sigma->0) = -452.84109199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6252461E+01 (-0.8768781E+00)
number of electron 326.0000036 magnetization
augmentation part 9.5129060 magnetization
Broyden mixing:
rms(total) = 0.12599E+01 rms(broyden)= 0.12597E+01
rms(prec ) = 0.13712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
0.4837 0.9606 2.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37350.57411745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51979556
PAW double counting = 29340.47790059 -28671.05210595
entropy T*S EENTRO = 0.01187973
eigenvalues EBANDS = -2633.06713035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.59754760 eV
energy without entropy = -446.60942733 energy(sigma->0) = -446.60150751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.5301400E+00 (-0.3071243E+01)
number of electron 325.9999936 magnetization
augmentation part 8.2246613 magnetization
Broyden mixing:
rms(total) = 0.20254E+01 rms(broyden)= 0.20188E+01
rms(prec ) = 0.22518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9391
1.9906 1.0303 0.3676 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37371.28613704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52338718
PAW double counting = 35129.60757411 -34461.29919360
entropy T*S EENTRO = 0.04225845
eigenvalues EBANDS = -2617.80180696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.12768759 eV
energy without entropy = -447.16994605 energy(sigma->0) = -447.14177374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2519047E+01 (-0.1822428E+01)
number of electron 325.9999992 magnetization
augmentation part 9.0019122 magnetization
Broyden mixing:
rms(total) = 0.88498E+00 rms(broyden)= 0.87801E+00
rms(prec ) = 0.94225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7943
1.9892 1.0278 0.4313 0.2617 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37376.46593997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.64244396
PAW double counting = 34890.98237238 -34222.09306398
entropy T*S EENTRO = 0.01478571
eigenvalues EBANDS = -2609.77546871
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60864034 eV
energy without entropy = -444.62342605 energy(sigma->0) = -444.61356891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3380865E+00 (-0.6722626E-01)
number of electron 325.9999989 magnetization
augmentation part 9.0495217 magnetization
Broyden mixing:
rms(total) = 0.85585E+00 rms(broyden)= 0.85529E+00
rms(prec ) = 0.91057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
1.9898 1.0027 0.3634 0.3634 0.3809 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37376.64809144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.72083088
PAW double counting = 34893.25476915 -34224.36190279
entropy T*S EENTRO = 0.04531425
eigenvalues EBANDS = -2609.36770419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27055387 eV
energy without entropy = -444.31586812 energy(sigma->0) = -444.28565862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2410980E+00 (-0.1986296E-01)
number of electron 325.9999990 magnetization
augmentation part 9.0385639 magnetization
Broyden mixing:
rms(total) = 0.65050E+00 rms(broyden)= 0.65010E+00
rms(prec ) = 0.70041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7776
1.9782 0.9701 0.6719 0.6719 0.4686 0.3411 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37379.24691664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.94780434
PAW double counting = 34835.84452397 -34166.96801528
entropy T*S EENTRO = -0.01506718
eigenvalues EBANDS = -2606.67801532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02945583 eV
energy without entropy = -444.01438865 energy(sigma->0) = -444.02443344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.4576865E-01 (-0.4124531E+00)
number of electron 325.9999978 magnetization
augmentation part 8.8572202 magnetization
Broyden mixing:
rms(total) = 0.10604E+01 rms(broyden)= 0.10494E+01
rms(prec ) = 0.11212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
1.9771 0.9272 0.5608 0.5608 0.5024 0.3918 0.3918 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37383.12434147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.36294710
PAW double counting = 34700.32442850 -34031.38464460
entropy T*S EENTRO = -0.04285700
eigenvalues EBANDS = -2603.20544998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.98368718 eV
energy without entropy = -443.94083018 energy(sigma->0) = -443.96940151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3157359E+00 (-0.3992731E+00)
number of electron 325.9999994 magnetization
augmentation part 9.0424161 magnetization
Broyden mixing:
rms(total) = 0.48213E+00 rms(broyden)= 0.46860E+00
rms(prec ) = 0.49798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
1.8439 1.8439 0.8573 0.8573 0.4874 0.4874 0.3636 0.3093 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37384.55378548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41757079
PAW double counting = 34719.42062489 -34050.38062446
entropy T*S EENTRO = -0.05185230
eigenvalues EBANDS = -2601.60611498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66795128 eV
energy without entropy = -443.61609898 energy(sigma->0) = -443.65066718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.5420886E+00 (-0.6994870E+00)
number of electron 325.9999980 magnetization
augmentation part 8.8620746 magnetization
Broyden mixing:
rms(total) = 0.11292E+01 rms(broyden)= 0.11209E+01
rms(prec ) = 0.11903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8115
1.6313 1.6313 1.4910 0.6573 0.6573 0.5234 0.5234 0.3343 0.3326 0.3326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37385.35338000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90902008
PAW double counting = 34459.03800703 -33789.70345227
entropy T*S EENTRO = -0.00070768
eigenvalues EBANDS = -2602.18575732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21003989 eV
energy without entropy = -444.20933221 energy(sigma->0) = -444.20980400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3724870E+00 (-0.1539248E+00)
number of electron 326.0000005 magnetization
augmentation part 9.1807881 magnetization
Broyden mixing:
rms(total) = 0.68990E+00 rms(broyden)= 0.68811E+00
rms(prec ) = 0.73969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
2.1430 1.0559 1.0559 1.1411 1.1411 0.3245 0.3245 0.4906 0.4906 0.4557
0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37388.15838113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01947035
PAW double counting = 34469.25304244 -33799.81479961
entropy T*S EENTRO = -0.06762333
eigenvalues EBANDS = -2599.15549188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.83755289 eV
energy without entropy = -443.76992956 energy(sigma->0) = -443.81501178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2632296E+00 (-0.2219914E-01)
number of electron 325.9999995 magnetization
augmentation part 9.1045891 magnetization
Broyden mixing:
rms(total) = 0.50651E+00 rms(broyden)= 0.50606E+00
rms(prec ) = 0.53648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8287
2.1987 1.3490 1.3490 1.0062 1.0062 0.6223 0.3274 0.3274 0.5029 0.4591
0.4591 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37384.95115708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89624109
PAW double counting = 34648.10205777 -33978.62358736
entropy T*S EENTRO = -0.07332918
eigenvalues EBANDS = -2602.01077877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.57432328 eV
energy without entropy = -443.50099409 energy(sigma->0) = -443.54988021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1019965E+00 (-0.2649107E+00)
number of electron 326.0000000 magnetization
augmentation part 9.1914981 magnetization
Broyden mixing:
rms(total) = 0.45098E+00 rms(broyden)= 0.43705E+00
rms(prec ) = 0.46075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8146
2.4164 1.5560 1.1277 0.8786 0.8786 0.6460 0.6460 0.3261 0.3261 0.4796
0.4796 0.4907 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37384.44960760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77109623
PAW double counting = 34791.71702157 -34122.20008283
entropy T*S EENTRO = 0.00954611
eigenvalues EBANDS = -2602.61052352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67631977 eV
energy without entropy = -443.68586588 energy(sigma->0) = -443.67950181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2749452E-01 (-0.2231883E-01)
number of electron 326.0000008 magnetization
augmentation part 9.2795602 magnetization
Broyden mixing:
rms(total) = 0.23039E+00 rms(broyden)= 0.22940E+00
rms(prec ) = 0.25964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8104
2.4215 1.7054 1.0084 1.0084 1.0390 0.7563 0.7563 0.3256 0.3256 0.4357
0.4357 0.4369 0.3580 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37385.92228505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89069080
PAW double counting = 34682.73780081 -34013.17496442
entropy T*S EENTRO = -0.06418741
eigenvalues EBANDS = -2601.20211025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.64882525 eV
energy without entropy = -443.58463784 energy(sigma->0) = -443.62742945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3830584E-02 (-0.7986745E-02)
number of electron 326.0000002 magnetization
augmentation part 9.1893644 magnetization
Broyden mixing:
rms(total) = 0.10052E+00 rms(broyden)= 0.97014E-01
rms(prec ) = 0.10810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8340
2.5380 1.4305 1.4305 1.0251 1.0251 0.8694 0.8694 0.3254 0.3254 0.5270
0.5270 0.4957 0.3405 0.3901 0.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37386.53853693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99371606
PAW double counting = 34689.26539365 -34019.72523936
entropy T*S EENTRO = -0.08753620
eigenvalues EBANDS = -2600.63902215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.64499467 eV
energy without entropy = -443.55745847 energy(sigma->0) = -443.61581594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1059720E-01 (-0.2079540E-02)
number of electron 326.0000002 magnetization
augmentation part 9.1822864 magnetization
Broyden mixing:
rms(total) = 0.95351E-01 rms(broyden)= 0.94443E-01
rms(prec ) = 0.10193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8733
2.4798 2.0546 1.2760 1.2760 1.0082 1.0082 0.7234 0.7234 0.6494 0.3255
0.3255 0.4949 0.4949 0.3401 0.3965 0.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37386.59099595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02945108
PAW double counting = 34748.31006517 -34078.76814464
entropy T*S EENTRO = -0.06908331
eigenvalues EBANDS = -2600.65311449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65559186 eV
energy without entropy = -443.58650856 energy(sigma->0) = -443.63256410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.9149664E-03 (-0.2589680E-02)
number of electron 325.9999999 magnetization
augmentation part 9.1419570 magnetization
Broyden mixing:
rms(total) = 0.55241E-01 rms(broyden)= 0.54729E-01
rms(prec ) = 0.60328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8559
2.2997 2.2997 1.2850 1.2850 1.0051 1.0051 0.7418 0.7418 0.6661 0.3254
0.3254 0.4923 0.4923 0.3990 0.3990 0.4465 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37385.61123545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03115576
PAW double counting = 34728.50725067 -34058.95567675
entropy T*S EENTRO = -0.07293367
eigenvalues EBANDS = -2601.63946773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65467690 eV
energy without entropy = -443.58174323 energy(sigma->0) = -443.63036568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2593443E-02 (-0.2824260E-03)
number of electron 325.9999999 magnetization
augmentation part 9.1538690 magnetization
Broyden mixing:
rms(total) = 0.34906E-01 rms(broyden)= 0.34864E-01
rms(prec ) = 0.38041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
2.2387 2.2387 1.2835 1.2835 1.2363 1.2363 1.0128 1.0128 0.6760 0.6760
0.3254 0.3254 0.5829 0.4947 0.4947 0.3405 0.3981 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37385.02809784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99991272
PAW double counting = 34704.23593215 -34034.67251066
entropy T*S EENTRO = -0.07378817
eigenvalues EBANDS = -2602.20494881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65727034 eV
energy without entropy = -443.58348217 energy(sigma->0) = -443.63267429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2909789E-02 (-0.2734055E-03)
number of electron 326.0000000 magnetization
augmentation part 9.1666473 magnetization
Broyden mixing:
rms(total) = 0.17452E-01 rms(broyden)= 0.17229E-01
rms(prec ) = 0.19609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
2.7911 2.7911 1.8254 1.0314 1.0314 1.1472 1.1472 1.0313 1.0313 0.6408
0.6408 0.3255 0.3255 0.5524 0.4915 0.4915 0.3405 0.3983 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37384.28027361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98042493
PAW double counting = 34678.92605303 -34009.34876843
entropy T*S EENTRO = -0.07656986
eigenvalues EBANDS = -2602.94727646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66018013 eV
energy without entropy = -443.58361027 energy(sigma->0) = -443.63465684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3221700E-02 (-0.1133653E-03)
number of electron 326.0000000 magnetization
augmentation part 9.1673894 magnetization
Broyden mixing:
rms(total) = 0.21963E-01 rms(broyden)= 0.21933E-01
rms(prec ) = 0.23735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
2.9261 2.5180 2.5180 1.0228 1.0228 1.1202 1.1202 1.0473 1.0473 0.9453
0.6725 0.6725 0.3255 0.3255 0.5648 0.4942 0.4942 0.3405 0.3983 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37383.81895146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98147049
PAW double counting = 34673.56127997 -34003.98553526
entropy T*S EENTRO = -0.07546546
eigenvalues EBANDS = -2603.41243037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66340183 eV
energy without entropy = -443.58793637 energy(sigma->0) = -443.63824668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1003576E-02 (-0.1499993E-03)
number of electron 325.9999999 magnetization
augmentation part 9.1571360 magnetization
Broyden mixing:
rms(total) = 0.96401E-02 rms(broyden)= 0.93125E-02
rms(prec ) = 0.10434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0045
3.0874 2.5435 2.5435 1.2264 1.2264 1.0230 1.0230 0.9944 0.9944 0.9671
0.7869 0.6692 0.6692 0.3255 0.3255 0.5643 0.4939 0.4939 0.3405 0.3982
0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37383.68324187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99315018
PAW double counting = 34682.03733167 -34012.47049088
entropy T*S EENTRO = -0.07643583
eigenvalues EBANDS = -2603.55094895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66440541 eV
energy without entropy = -443.58796958 energy(sigma->0) = -443.63892680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1025669E-02 (-0.4300727E-04)
number of electron 325.9999999 magnetization
augmentation part 9.1616399 magnetization
Broyden mixing:
rms(total) = 0.69308E-02 rms(broyden)= 0.68849E-02
rms(prec ) = 0.75309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
4.1525 2.6073 2.1514 1.4775 1.4775 1.0345 1.0345 1.3189 0.9382 0.9382
1.0308 1.0308 0.6673 0.6673 0.3255 0.3255 0.5631 0.4939 0.4939 0.3405
0.3983 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37383.61055891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99280354
PAW double counting = 34684.09139533 -34014.52577220
entropy T*S EENTRO = -0.07733269
eigenvalues EBANDS = -2603.62219641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66543108 eV
energy without entropy = -443.58809839 energy(sigma->0) = -443.63965351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.8230812E-03 (-0.3406281E-04)
number of electron 326.0000000 magnetization
augmentation part 9.1613165 magnetization
Broyden mixing:
rms(total) = 0.16078E-01 rms(broyden)= 0.15943E-01
rms(prec ) = 0.16878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
5.5070 2.4587 2.2405 2.2405 1.2600 1.2600 1.0294 1.0294 0.9582 0.9582
1.0305 1.0305 0.8951 0.6664 0.6664 0.3255 0.3255 0.5641 0.4940 0.4940
0.3405 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37383.49807760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99569870
PAW double counting = 34688.98323633 -34019.42127966
entropy T*S EENTRO = -0.07535319
eigenvalues EBANDS = -2603.73670899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66625416 eV
energy without entropy = -443.59090096 energy(sigma->0) = -443.64113643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.8584271E-04 (-0.3487302E-04)
number of electron 325.9999999 magnetization
augmentation part 9.1569772 magnetization
Broyden mixing:
rms(total) = 0.11775E-01 rms(broyden)= 0.11403E-01
rms(prec ) = 0.12127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
5.5375 2.5156 2.2417 2.2417 1.2741 1.2741 1.0291 1.0291 0.9561 0.9561
1.0542 1.0542 0.9214 0.3255 0.3255 0.6680 0.6680 0.3982 0.3982 0.3405
0.4940 0.4940 0.6089 0.5638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37383.38625017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99805095
PAW double counting = 34685.02609642 -34015.46435416
entropy T*S EENTRO = -0.07809809
eigenvalues EBANDS = -2603.84801523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66634000 eV
energy without entropy = -443.58824191 energy(sigma->0) = -443.64030730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1400037E-03 (-0.7385818E-05)
number of electron 325.9999999 magnetization
augmentation part 9.1585277 magnetization
Broyden mixing:
rms(total) = 0.11047E-01 rms(broyden)= 0.11032E-01
rms(prec ) = 0.11669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
5.9504 2.5271 2.5271 2.4836 1.3715 1.3715 1.0307 1.0307 1.0793 1.0793
1.0603 0.9501 0.9501 0.8800 0.8800 0.3255 0.3255 0.6695 0.6695 0.5638
0.4940 0.4940 0.3405 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37383.37087995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99714950
PAW double counting = 34683.05738325 -34013.49495036
entropy T*S EENTRO = -0.07826468
eigenvalues EBANDS = -2603.86314804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66648000 eV
energy without entropy = -443.58821532 energy(sigma->0) = -443.64039178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.5963621E-04 (-0.1380174E-04)
number of electron 325.9999999 magnetization
augmentation part 9.1606823 magnetization
Broyden mixing:
rms(total) = 0.57902E-02 rms(broyden)= 0.54645E-02
rms(prec ) = 0.57910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
6.8402 2.9322 2.3751 2.2531 2.2531 1.2914 1.2914 1.0306 1.0306 0.9716
0.9716 1.0884 0.9576 0.9576 0.7808 0.7808 0.3255 0.3255 0.6685 0.6685
0.5637 0.4940 0.4940 0.3405 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37383.33230700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99548264
PAW double counting = 34684.43204106 -34014.86955946
entropy T*S EENTRO = -0.07669586
eigenvalues EBANDS = -2603.90173129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66653964 eV
energy without entropy = -443.58984378 energy(sigma->0) = -443.64097435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1549079E-03 (-0.2147666E-05)
number of electron 325.9999999 magnetization
augmentation part 9.1601027 magnetization
Broyden mixing:
rms(total) = 0.37148E-02 rms(broyden)= 0.37115E-02
rms(prec ) = 0.39284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
6.8565 2.9719 2.4350 2.2597 2.2597 1.3118 1.3118 1.0308 1.0308 1.1103
0.9669 0.9669 0.9315 0.9315 0.7604 0.7604 0.3255 0.3255 0.6687 0.6687
0.7011 0.3982 0.3982 0.5639 0.4940 0.4940 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37383.27623690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99430018
PAW double counting = 34684.45960122 -34014.89687177
entropy T*S EENTRO = -0.07681366
eigenvalues EBANDS = -2603.95690387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66669455 eV
energy without entropy = -443.58988088 energy(sigma->0) = -443.64108999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.7877814E-05 (-0.5786234E-06)
number of electron 325.9999999 magnetization
augmentation part 9.1601027 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22702.20435606
-Hartree energ DENC = -37383.27097474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99453514
PAW double counting = 34684.60324574 -34015.04035455
entropy T*S EENTRO = -0.07710951
eigenvalues EBANDS = -2603.96227477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66670243 eV
energy without entropy = -443.58959292 energy(sigma->0) = -443.64099926
--------------------------------------------------------------------------------------------------------
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 -89.8475 2 -89.8773 3 -89.8470 4 -89.8550 5 -89.9932
6 -89.9910 7 -89.7181 8 -90.1884 9 -89.7268 10 -90.1806
11 -90.7169 12 -89.8214 13 -89.8609 14 -89.8296 15 -89.9059
16 -89.9762 17 -89.9932 18 -89.8294 19 -90.1757 20 -89.8351
21 -90.1840 22 -89.8456 23 -89.8878 24 -89.8471 25 -89.8438
26 -90.0761 27 -89.9925 28 -89.6956 29 -90.1897 30 -89.7128
31 -90.1829 32 -89.8237 33 -89.8623 34 -89.8282 35 -89.9036
36 -89.9460 37 -90.1184 38 -89.8558 39 -90.1749 40 -89.8724
41 -90.1865 42 -90.5520 43 -76.6097 44 -76.8263 45 -76.9616
46 -76.9661 47 -76.7284 48 -76.3875 49 -76.9649 50 -76.9636
51 -76.5267 52 -76.7955 53 -76.9583 54 -76.9652 55 -76.7784
56 -76.6953 57 -76.9661 58 -76.9601 59 -40.0151 60 -40.2699
61 -40.3031 62 -39.9198 63 -40.2017 64 -40.2993 65 -40.2730
66 -40.3155 67 -39.9282 68 -40.2777 69 -40.2997 70 -39.9107
71 -40.3011 72 -40.2692 73 -36.3888 74 -68.6618 75 -80.8458
76 -80.8305 77 -80.5461 78 -80.9826 79 -77.5760 80 -78.0870
E-fermi : -0.8868 XC(G=0): -5.5435 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3495 2.00000
2 -25.1544 2.00000
3 -24.8248 2.00000
4 -24.5811 2.00000
5 -21.7058 2.00000
6 -21.6627 2.00000
7 -21.5986 2.00000
8 -21.4399 2.00000
9 -21.1753 2.00000
10 -21.1747 2.00000
11 -21.1713 2.00000
12 -21.1682 2.00000
13 -21.0375 2.00000
14 -20.9797 2.00000
15 -20.8140 2.00000
16 -20.7352 2.00000
17 -20.7242 2.00000
18 -20.6741 2.00000
19 -20.6117 2.00000
20 -20.5795 2.00000
21 -20.5256 2.00000
22 -20.4321 2.00000
23 -15.6424 2.00000
24 -12.3657 2.00000
25 -11.6833 2.00000
26 -11.3671 2.00000
27 -11.2915 2.00000
28 -10.9483 2.00000
29 -10.9281 2.00000
30 -10.7356 2.00000
31 -10.6165 2.00000
32 -10.4384 2.00000
33 -10.4242 2.00000
34 -10.3155 2.00000
35 -10.3046 2.00000
36 -10.2104 2.00000
37 -10.1952 2.00000
38 -10.0866 2.00000
39 -10.0510 2.00000
40 -10.0436 2.00000
41 -9.7229 2.00000
42 -9.6785 2.00000
43 -9.6443 2.00000
44 -9.6227 2.00000
45 -9.4956 2.00000
46 -9.3813 2.00000
47 -9.3170 2.00000
48 -9.1567 2.00000
49 -9.0801 2.00000
50 -8.8801 2.00000
51 -8.8529 2.00000
52 -8.7158 2.00000
53 -8.6768 2.00000
54 -8.4841 2.00000
55 -8.3462 2.00000
56 -8.1389 2.00000
57 -8.1033 2.00000
58 -7.9692 2.00000
59 -7.8166 2.00000
60 -7.7950 2.00000
61 -7.6851 2.00000
62 -7.6321 2.00000
63 -7.5913 2.00000
64 -7.5092 2.00000
65 -7.1859 2.00000
66 -7.1295 2.00000
67 -7.0466 2.00000
68 -7.0389 2.00000
69 -6.9564 2.00000
70 -6.9252 2.00000
71 -6.8710 2.00000
72 -6.8561 2.00000
73 -6.7975 2.00000
74 -6.7181 2.00000
75 -6.6661 2.00000
76 -6.5509 2.00000
77 -6.4400 2.00000
78 -6.3468 2.00000
79 -6.3131 2.00000
80 -6.2333 2.00000
81 -5.9883 2.00000
82 -5.8748 2.00000
83 -5.8288 2.00000
84 -5.7766 2.00000
85 -5.7229 2.00000
86 -5.7126 2.00000
87 -5.6922 2.00000
88 -5.6431 2.00000
89 -5.5624 2.00000
90 -5.5531 2.00000
91 -5.3833 2.00000
92 -5.3586 2.00000
93 -5.2892 2.00000
94 -5.1853 2.00000
95 -5.0841 2.00000
96 -5.0521 2.00000
97 -5.0023 2.00000
98 -4.9888 2.00000
99 -4.9858 2.00000
100 -4.9121 2.00000
101 -4.8023 2.00000
102 -4.7755 2.00000
103 -4.7266 2.00000
104 -4.7068 2.00000
105 -4.6871 2.00000
106 -4.6429 2.00000
107 -4.6323 2.00000
108 -4.5840 2.00000
109 -4.5488 2.00000
110 -4.5391 2.00000
111 -4.4756 2.00000
112 -4.4617 2.00000
113 -4.4051 2.00000
114 -4.3989 2.00000
115 -4.3765 2.00000
116 -4.2291 2.00000
117 -4.1923 2.00000
118 -4.1273 2.00000
119 -4.1163 2.00000
120 -4.0816 2.00000
121 -4.0341 2.00000
122 -3.9890 2.00000
123 -3.7682 2.00000
124 -3.7292 2.00000
125 -3.7216 2.00000
126 -3.7063 2.00000
127 -3.6086 2.00000
128 -3.5386 2.00000
129 -3.4965 2.00000
130 -3.4757 2.00000
131 -3.4515 2.00000
132 -3.4306 2.00000
133 -3.2701 2.00000
134 -3.1981 2.00000
135 -3.1551 2.00000
136 -2.7269 2.00000
137 -2.6425 2.00000
138 -2.6281 2.00000
139 -2.5509 2.00000
140 -2.4577 2.00000
141 -2.3310 2.00000
142 -2.3211 2.00000
143 -2.3164 2.00000
144 -2.2985 2.00000
145 -2.2495 2.00000
146 -2.2375 2.00000
147 -2.2243 2.00000
148 -2.1739 2.00000
149 -2.1449 2.00000
150 -2.1052 2.00000
151 -2.0902 2.00000
152 -1.9736 2.00000
153 -1.9614 2.00000
154 -1.9472 2.00000
155 -1.8165 2.00000
156 -1.7417 2.00000
157 -1.6434 2.00000
158 -1.5050 2.00011
159 -1.4436 2.00059
160 -1.1975 2.05045
161 -0.9799 1.70110
162 -0.9625 1.59216
163 -0.8833 0.96993
164 -0.6564 -0.06912
165 0.3034 -0.00000
166 0.6286 -0.00000
167 0.6365 -0.00000
168 0.6982 -0.00000
169 0.7018 -0.00000
170 0.7068 -0.00000
171 0.8794 -0.00000
172 0.9075 -0.00000
173 0.9574 -0.00000
174 0.9909 -0.00000
175 1.0523 -0.00000
176 1.2020 -0.00000
177 1.2240 -0.00000
178 1.3692 -0.00000
179 1.5461 -0.00000
180 1.5928 -0.00000
181 1.6964 -0.00000
182 1.7057 -0.00000
183 2.0692 -0.00000
184 2.0764 -0.00000
185 2.1389 -0.00000
186 2.2138 -0.00000
187 2.2380 -0.00000
188 2.2729 -0.00000
189 2.3978 -0.00000
190 2.4304 -0.00000
191 2.4602 -0.00000
192 2.4810 -0.00000
193 2.5114 -0.00000
194 2.5429 -0.00000
195 2.5569 -0.00000
196 2.8043 -0.00000
197 2.8097 -0.00000
198 2.8798 -0.00000
199 2.9859 -0.00000
200 3.1465 -0.00000
201 3.1707 -0.00000
202 3.1810 -0.00000
203 3.1891 -0.00000
204 3.1987 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3483 2.00000
2 -25.1541 2.00000
3 -24.8243 2.00000
4 -24.5806 2.00000
5 -21.5486 2.00000
6 -21.5470 2.00000
7 -21.5156 2.00000
8 -21.5140 2.00000
9 -21.4394 2.00000
10 -21.4388 2.00000
11 -21.4104 2.00000
12 -20.8558 2.00000
13 -20.8539 2.00000
14 -20.8158 2.00000
15 -20.8132 2.00000
16 -20.8101 2.00000
17 -20.7292 2.00000
18 -20.6279 2.00000
19 -20.6112 2.00000
20 -20.6032 2.00000
21 -20.5641 2.00000
22 -20.5038 2.00000
23 -15.6415 2.00000
24 -11.8361 2.00000
25 -11.8330 2.00000
26 -11.2065 2.00000
27 -11.1979 2.00000
28 -10.9833 2.00000
29 -10.9446 2.00000
30 -10.8298 2.00000
31 -10.8249 2.00000
32 -10.7390 2.00000
33 -10.6365 2.00000
34 -10.5463 2.00000
35 -10.5288 2.00000
36 -10.3521 2.00000
37 -10.3025 2.00000
38 -10.2919 2.00000
39 -10.2581 2.00000
40 -9.7579 2.00000
41 -9.7195 2.00000
42 -9.6985 2.00000
43 -9.5867 2.00000
44 -9.5650 2.00000
45 -9.4486 2.00000
46 -9.3926 2.00000
47 -9.3886 2.00000
48 -9.3828 2.00000
49 -9.3314 2.00000
50 -8.7243 2.00000
51 -8.6787 2.00000
52 -8.6590 2.00000
53 -8.4659 2.00000
54 -8.4590 2.00000
55 -8.3705 2.00000
56 -8.2751 2.00000
57 -8.0814 2.00000
58 -7.9701 2.00000
59 -7.7955 2.00000
60 -7.5445 2.00000
61 -7.5317 2.00000
62 -7.4924 2.00000
63 -7.4316 2.00000
64 -7.3539 2.00000
65 -7.2919 2.00000
66 -7.2062 2.00000
67 -7.0131 2.00000
68 -6.8836 2.00000
69 -6.8433 2.00000
70 -6.8247 2.00000
71 -6.6729 2.00000
72 -6.6416 2.00000
73 -6.4771 2.00000
74 -6.3986 2.00000
75 -6.3621 2.00000
76 -6.0831 2.00000
77 -6.0474 2.00000
78 -5.9923 2.00000
79 -5.9447 2.00000
80 -5.8851 2.00000
81 -5.8716 2.00000
82 -5.8416 2.00000
83 -5.7844 2.00000
84 -5.6995 2.00000
85 -5.6508 2.00000
86 -5.6186 2.00000
87 -5.5484 2.00000
88 -5.4535 2.00000
89 -5.4343 2.00000
90 -5.4005 2.00000
91 -5.3675 2.00000
92 -5.3452 2.00000
93 -5.3138 2.00000
94 -5.2773 2.00000
95 -5.1993 2.00000
96 -5.1614 2.00000
97 -5.0514 2.00000
98 -5.0318 2.00000
99 -5.0012 2.00000
100 -4.9902 2.00000
101 -4.9572 2.00000
102 -4.9082 2.00000
103 -4.8971 2.00000
104 -4.8676 2.00000
105 -4.7993 2.00000
106 -4.7151 2.00000
107 -4.6999 2.00000
108 -4.6300 2.00000
109 -4.5789 2.00000
110 -4.5770 2.00000
111 -4.5102 2.00000
112 -4.4854 2.00000
113 -4.4731 2.00000
114 -4.3662 2.00000
115 -4.3330 2.00000
116 -4.2830 2.00000
117 -4.2794 2.00000
118 -4.1983 2.00000
119 -4.1925 2.00000
120 -4.0587 2.00000
121 -4.0450 2.00000
122 -3.9742 2.00000
123 -3.9416 2.00000
124 -3.9039 2.00000
125 -3.8341 2.00000
126 -3.8234 2.00000
127 -3.7988 2.00000
128 -3.6803 2.00000
129 -3.6395 2.00000
130 -3.4494 2.00000
131 -3.4173 2.00000
132 -3.3649 2.00000
133 -3.3382 2.00000
134 -3.2788 2.00000
135 -3.2570 2.00000
136 -3.2357 2.00000
137 -3.0968 2.00000
138 -3.0847 2.00000
139 -3.0802 2.00000
140 -3.0206 2.00000
141 -2.9025 2.00000
142 -2.8649 2.00000
143 -2.7260 2.00000
144 -2.6693 2.00000
145 -2.6236 2.00000
146 -2.3331 2.00000
147 -2.3292 2.00000
148 -2.2327 2.00000
149 -2.2213 2.00000
150 -2.1799 2.00000
151 -2.1523 2.00000
152 -2.1049 2.00000
153 -2.0534 2.00000
154 -2.0392 2.00000
155 -2.0003 2.00000
156 -1.9225 2.00000
157 -1.9019 2.00000
158 -1.8482 2.00000
159 -1.8349 2.00000
160 -1.7018 2.00000
161 -1.6910 2.00000
162 -1.5026 2.00012
163 -0.9677 1.62624
164 -0.8892 1.01966
165 0.3733 -0.00000
166 0.3853 -0.00000
167 0.8428 -0.00000
168 0.8473 -0.00000
169 1.5480 -0.00000
170 1.5692 -0.00000
171 1.6101 -0.00000
172 1.6166 -0.00000
173 1.6302 -0.00000
174 1.6556 -0.00000
175 1.7893 -0.00000
176 1.7921 -0.00000
177 1.9802 -0.00000
178 1.9980 -0.00000
179 2.1957 -0.00000
180 2.2040 -0.00000
181 2.2496 -0.00000
182 2.2567 -0.00000
183 2.3626 -0.00000
184 2.3694 -0.00000
185 2.3854 -0.00000
186 2.3933 -0.00000
187 2.4007 -0.00000
188 2.4136 -0.00000
189 2.5993 -0.00000
190 2.6072 -0.00000
191 2.6345 -0.00000
192 2.6665 -0.00000
193 2.8123 -0.00000
194 2.8339 -0.00000
195 3.3299 -0.00000
196 3.3340 -0.00000
197 3.4171 -0.00000
198 3.4232 -0.00000
199 3.4894 -0.00000
200 3.5037 -0.00000
201 3.5152 -0.00000
202 3.5274 -0.00000
203 3.6119 -0.00000
204 3.6377 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3490 2.00000
2 -25.1538 2.00000
3 -24.8243 2.00000
4 -24.5808 2.00000
5 -21.6885 2.00000
6 -21.6808 2.00000
7 -21.5982 2.00000
8 -21.4395 2.00000
9 -21.1750 2.00000
10 -21.1741 2.00000
11 -21.1718 2.00000
12 -21.1684 2.00000
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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
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Hartree 33081.47800-27826.71911 32128.34638 75.93691 -55.12571 -46.35205
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Kinetic 4564.99813 4535.03300 4508.81569 4.37411 7.06596 1.67585
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Total -4.5923143 -23.0188118 -18.1990567 -0.4623972 0.1338872 -2.6770787
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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0.414E+02 -.313E+03 0.493E+02 -.696E+02 0.314E+03 -.289E+02 0.283E+02 -.828E+00 -.203E+02 -.616E-03 0.153E-02 0.111E-02
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0.259E+02 0.622E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.210E+02 0.619E+01 -.650E-05 0.825E-03 -.326E-03
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.646E+01 -.420E-04 -.501E-03 -.532E-03
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0.261E+02 0.624E+03 0.507E+02 -.499E+02 -.645E+03 -.571E+02 0.238E+02 0.210E+02 0.641E+01 -.373E-04 -.763E-03 0.267E-04
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.595E+01 0.181E-04 0.554E-03 0.830E-03
0.404E+02 -.863E+02 0.310E+02 -.454E+02 0.873E+02 -.354E+02 0.509E+01 -.953E+00 0.448E+01 -.161E-03 -.151E-03 -.155E-03
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-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.531E+01 0.875E+00 0.471E+01 -.381E-04 -.899E-04 -.365E-04
0.411E+02 -.852E+02 -.290E+02 -.461E+02 0.863E+02 0.334E+02 0.505E+01 -.106E+01 -.443E+01 0.107E-03 -.136E-03 -.137E-03
0.410E+02 -.120E+03 0.145E+01 -.456E+02 0.125E+03 -.385E+01 0.472E+01 -.566E+01 0.280E+01 0.631E-04 0.329E-04 -.251E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.866E+00 -.471E+01 -.332E-04 -.104E-03 -.551E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.872E+00 0.465E+01 -.173E-04 0.127E-03 0.903E-04
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0.372E+02 -.827E+02 0.292E+02 -.423E+02 0.836E+02 -.335E+02 0.509E+01 -.955E+00 0.435E+01 -.118E-03 -.424E-04 -.118E-03
-.413E+02 0.109E+03 -.310E+02 0.466E+02 -.110E+03 0.357E+02 -.528E+01 0.836E+00 -.469E+01 -.439E-04 0.138E-03 -.151E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.874E+00 0.471E+01 -.420E-04 -.901E-04 -.376E-04
0.341E+02 -.845E+02 -.331E+02 -.390E+02 0.854E+02 0.374E+02 0.495E+01 -.943E+00 -.439E+01 -.139E-03 -.130E-03 -.845E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.868E+00 -.470E+01 -.250E-04 -.109E-03 -.479E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.528E+01 0.844E+00 0.466E+01 -.991E-05 0.126E-03 0.826E-04
0.142E+02 -.866E+02 -.163E+02 -.144E+02 0.871E+02 0.164E+02 -.251E+00 0.128E+01 0.497E+00 0.124E-02 -.669E-02 -.155E-02
0.260E+02 -.468E+03 -.405E+02 -.295E+02 0.478E+03 0.432E+02 0.333E+01 -.106E+02 -.322E+01 0.357E-02 -.587E-02 -.333E-02
-.211E+03 -.754E+03 -.713E+02 0.254E+03 0.768E+03 0.642E+02 -.427E+02 -.145E+02 0.715E+01 -.444E-02 -.253E-02 -.323E-02
0.393E+01 -.752E+03 0.353E+03 0.105E+01 0.772E+03 -.400E+03 -.484E+01 -.197E+02 0.467E+02 0.244E-02 -.175E-02 0.559E-02
0.494E+02 -.780E+03 -.334E+03 -.614E+02 0.797E+03 0.377E+03 0.121E+02 -.173E+02 -.434E+02 -.104E-02 -.443E-02 -.584E-02
0.193E+03 -.737E+03 0.314E+02 -.230E+03 0.749E+03 -.212E+02 0.377E+02 -.112E+02 -.104E+02 0.405E-02 -.231E-02 0.179E-02
0.886E+02 -.860E+03 -.129E+03 -.911E+02 0.887E+03 0.133E+03 0.231E+01 -.290E+02 -.355E+01 0.241E-02 -.103E-01 -.279E-02
-.177E+03 -.812E+03 0.244E+03 0.180E+03 0.818E+03 -.248E+03 -.291E+01 -.611E+01 0.300E+01 0.232E-02 -.169E-01 -.159E-02
-----------------------------------------------------------------------------------------------
-.817E+02 0.386E+02 0.202E+02 0.568E-13 0.682E-12 -.142E-12 0.817E+02 -.386E+02 -.201E+02 0.959E-02 -.230E-01 -.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50168 7.77948 0.68170 -0.002203 0.000923 0.003935
6.50521 9.75443 4.81879 -0.008471 -0.000157 -0.013239
0.75350 7.77647 2.09139 -0.000653 -0.003449 -0.006155
0.75546 9.70467 3.44380 -0.003609 -0.003860 0.012246
6.56401 13.71576 4.72963 -0.042680 -0.089827 -0.022612
0.79034 13.60900 3.32578 0.012182 -0.057903 0.064192
6.49885 11.61030 0.71283 0.013930 -0.028106 0.001571
6.47415 5.80809 4.79144 0.004717 0.002297 0.001580
0.75983 11.60763 2.08783 0.001318 0.006797 -0.003250
0.72625 5.78987 3.40262 0.003022 -0.000882 -0.000462
2.59177 16.67549 5.66960 -0.188515 -0.435434 1.399523
6.50364 7.79329 6.11735 0.002742 -0.003715 0.006716
6.50726 9.71906 10.17714 -0.000022 -0.003993 -0.011509
0.75527 7.80701 7.52059 0.003007 -0.014495 -0.003488
0.76312 9.78700 8.80353 -0.005469 -0.031364 0.028379
6.50898 13.59801 10.29604 -0.015160 -0.015108 -0.095771
0.75554 13.68875 8.93349 0.075884 0.509170 -0.268881
6.51608 11.75204 6.08835 -0.011592 0.007842 -0.018453
6.47460 5.78835 10.21620 0.004881 0.001400 -0.003021
0.76189 11.76498 7.49655 -0.010060 0.101555 0.074748
0.72756 5.81236 8.83129 0.004809 -0.004499 -0.001665
2.66942 7.77915 0.68270 0.001738 -0.003350 -0.000224
2.67561 9.74365 4.81235 0.001543 0.019689 -0.006921
4.58576 7.78058 2.09032 0.001371 0.000151 -0.000577
4.59267 9.70978 3.44298 0.001983 -0.024031 0.022180
2.70617 13.66006 4.69916 0.056721 0.073324 0.021348
4.64468 13.64807 3.35087 -0.010092 -0.085797 0.033753
2.68996 11.60732 0.72529 -0.003685 0.002809 -0.008753
2.64253 5.80206 4.79025 0.005313 0.002392 0.002011
4.60184 11.63235 2.11923 0.009579 -0.041478 -0.038456
4.55861 5.79282 3.40204 0.003147 0.003380 -0.000814
2.66901 7.78659 6.11670 0.003215 -0.004442 0.001413
2.67953 9.71978 10.18122 -0.003904 0.002618 -0.000338
4.58616 7.79842 7.51533 0.001829 -0.003899 -0.003837
4.59287 9.77194 8.80179 0.000929 0.008052 0.008485
2.68349 13.59302 10.30980 -0.085357 -0.047195 -0.075406
4.58387 13.67873 8.91618 -0.053161 -0.072877 0.039145
2.68287 11.72993 6.09790 -0.013093 0.063310 -0.021508
2.64273 5.78814 10.21732 0.003364 0.000694 -0.001958
4.60025 11.75627 7.49856 0.002155 0.025947 0.039412
4.55827 5.80766 8.83116 0.005594 -0.001941 -0.003080
4.61831 16.71658 8.04000 -0.246679 0.171776 -0.251141
2.70388 15.00897 5.64718 0.096062 0.770764 -0.071081
0.85931 14.92928 2.29039 -0.028775 0.072692 -0.062438
2.55866 4.50433 5.86430 -0.006474 -0.001514 -0.005215
0.64120 4.48215 2.34047 -0.009352 -0.002970 0.003922
2.77280 14.91339 0.50074 0.013036 0.048106 0.087981
0.94105 15.16207 8.20475 -0.070777 0.074981 -0.056632
2.55773 4.48343 0.44564 -0.007337 -0.003438 -0.005059
0.64353 4.52650 7.74327 -0.006913 -0.006877 0.001175
6.53928 15.04742 5.70402 0.074047 0.123674 0.037675
4.71125 14.93660 2.27817 -0.049004 0.068937 -0.038750
6.38939 4.51222 5.86780 -0.007574 -0.000410 -0.006584
4.47512 4.48566 2.33918 -0.008603 -0.001019 0.005810
6.60811 14.92792 0.47615 -0.090079 0.064221 0.143864
4.54216 15.07308 8.04860 0.054549 0.221008 -0.009357
6.39046 4.48401 0.44496 -0.008207 -0.000703 -0.005773
4.47379 4.51989 7.74539 -0.006959 -0.004620 0.003793
0.09429 15.03392 1.63777 0.017916 -0.007123 0.013245
7.14964 4.42727 6.51961 0.009712 -0.003294 0.003640
1.39973 4.39146 1.68928 0.009678 -0.003980 -0.006929
2.00824 15.03322 1.15248 0.031562 -0.005723 -0.040551
0.32114 15.84886 7.85816 0.128570 -0.626438 0.395074
7.14837 4.39443 1.09737 0.009440 -0.005101 0.003194
1.40518 4.43518 7.09402 0.007742 -0.005930 -0.005701
7.24353 15.73393 5.68233 -0.115459 -0.044836 -0.084812
3.93543 15.04227 1.63477 0.029780 -0.012545 0.052302
3.31783 4.41859 6.51684 0.011436 -0.002921 0.003658
5.23307 4.39504 1.68712 0.009598 -0.003001 -0.005121
5.84404 15.03361 1.13641 0.063988 0.026098 -0.053674
3.31651 4.39364 1.09683 0.007597 -0.003482 0.004254
5.23492 4.43253 7.09486 0.009419 -0.006647 -0.005734
3.41802 18.74818 7.00494 -0.455976 1.712444 0.640611
3.54900 17.40235 6.89634 -0.121550 -0.557546 -0.529464
6.15634 17.10502 7.81326 -0.001039 -0.039877 0.022789
2.72122 17.20896 4.20221 0.132200 0.111270 -0.658704
4.23800 17.23917 9.50013 0.091968 -0.077707 -0.034554
1.01488 16.91721 6.04758 0.260255 0.000832 -0.237320
3.27570 19.88011 7.22332 -0.226872 -1.277821 0.278028
4.40768 18.88973 5.60104 0.631827 -0.615828 -0.676680
-----------------------------------------------------------------------------------
total drift: 0.011640 0.011006 0.057549
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.6667024254 eV
energy without entropy= -443.5895929197 energy(sigma->0) = -443.64099926
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.924 0.166 1.795
6 0.710 0.929 0.153 1.792
7 0.726 0.940 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.623 0.927 0.460 2.011
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.711 0.928 0.154 1.793
17 0.704 0.910 0.166 1.780
18 0.726 0.920 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.705 0.917 0.168 1.790
27 0.710 0.923 0.153 1.786
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 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.711 0.925 0.154 1.790
37 0.704 0.916 0.169 1.789
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.771
42 0.625 0.943 0.477 2.045
43 1.238 2.956 0.005 4.199
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.237 2.948 0.008 4.193
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.192
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.142 0.005 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 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 0.135 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.105 0.005 0.000 0.109
74 0.996 2.100 0.007 3.103
75 1.473 3.752 0.005 5.230
76 1.476 3.755 0.006 5.237
77 1.475 3.747 0.006 5.228
78 1.472 3.751 0.005 5.227
79 1.481 3.666 0.003 5.150
80 1.498 3.579 0.001 5.078
--------------------------------------------------
tot 61.78 110.28 4.99 177.06
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 824.010
User time (sec): 821.678
System time (sec): 2.332
Elapsed time (sec): 824.264
Maximum memory used (kb): 1603208.
Average memory used (kb): N/A
Minor page faults: 192287
Major page faults: 0
Voluntary context switches: 10094