iterations/neb0_image05_iter8_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 09:40:56
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 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 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 2 2.36 3 2.36 23 2.36
5 0.857 0.542 0.436- 51 1.66 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 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 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.340 0.656 0.524- 78 1.59 76 1.62 43 1.63 74 1.71
12 0.849 0.308 0.565- 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 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.38
17 0.100 0.540 0.824- 48 1.62 16 2.34 36 2.36 20 2.37
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 17 2.37 18 2.37 38 2.38 15 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 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 2.35 4 2.36 38 2.36
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.606 0.540 0.311- 52 1.68 26 2.35 5 2.36 30 2.37
28 0.352 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 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.599 0.540 0.822- 56 1.66 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.37 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 38 2.37 35 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.660 0.743- 75 1.58 77 1.58 56 1.62 74 1.73
43 0.343 0.592 0.525- 11 1.63 26 1.68
44 0.112 0.590 0.211- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.119 0.598 0.766- 63 1.05 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.858 0.594 0.530- 66 0.98 5 1.66
52 0.616 0.590 0.209- 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 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.596 0.742- 42 1.62 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.055 0.628 0.717- 48 1.05
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.528- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.446 0.743 0.646- 79 1.15
74 0.463 0.687 0.634- 11 1.71 42 1.73
75 0.799 0.677 0.721- 42 1.58
76 0.335 0.681 0.387- 11 1.62
77 0.550 0.681 0.876- 42 1.58
78 0.142 0.667 0.563- 11 1.59
79 0.431 0.788 0.664- 73 1.15
80 0.563 0.728 0.510-
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)
0.848683810 0.307368670 0.062898260
0.849191010 0.385218950 0.444458080
0.098561730 0.307212100 0.192726750
0.098881940 0.383284240 0.317814170
0.857258810 0.541548790 0.436458980
0.103071250 0.537369770 0.306705640
0.847863500 0.458620890 0.065995090
0.845038610 0.229481580 0.442086540
0.099175840 0.458398930 0.192428350
0.094930600 0.228758740 0.313970830
0.339806790 0.656146790 0.523608100
0.848977410 0.307855190 0.564696780
0.849264480 0.383950820 0.938959850
0.098776690 0.308582570 0.694000470
0.099851910 0.386909080 0.812621940
0.851370190 0.537062770 0.949545490
0.100224220 0.539624910 0.824331660
0.850687800 0.464149070 0.561524750
0.845049410 0.228720100 0.942619940
0.100033280 0.465297430 0.691547930
0.095141290 0.229723860 0.815003930
0.348622090 0.307366680 0.063002930
0.349452190 0.384717450 0.443833000
0.598722460 0.307460770 0.192637840
0.599638330 0.383597290 0.317768440
0.352267610 0.538730350 0.433228550
0.605964830 0.539940690 0.310886940
0.351674850 0.458433900 0.067411300
0.344924700 0.229217650 0.441974190
0.600831620 0.459959940 0.196739080
0.595015100 0.228970360 0.313982850
0.348424790 0.307539260 0.564623730
0.350062830 0.384013060 0.939363750
0.598659740 0.308106820 0.693335290
0.599612310 0.386078330 0.812236260
0.350795300 0.536777820 0.951386430
0.598982400 0.540055390 0.822244890
0.350365460 0.463122460 0.562158390
0.345072490 0.228724180 0.942737540
0.600594410 0.464364550 0.691395700
0.595004410 0.229477360 0.814911430
0.602396490 0.660053530 0.743025760
0.342576190 0.591967040 0.524987410
0.112486020 0.589640660 0.210606760
0.334053110 0.177887910 0.540908470
0.083850820 0.177093450 0.216005530
0.362245670 0.589207970 0.046510690
0.118623450 0.598082730 0.765665170
0.333997490 0.177201130 0.041072180
0.084204850 0.179012730 0.714406960
0.857822990 0.593692840 0.529548320
0.615934640 0.590123190 0.209103460
0.833922710 0.178248810 0.541277990
0.584186640 0.177333590 0.215890630
0.862040510 0.589759500 0.044108510
0.592830260 0.596063000 0.742151770
0.834117750 0.177207540 0.040980220
0.583996400 0.178647980 0.714652290
0.012404330 0.593765020 0.150524470
0.933140610 0.174948560 0.601477240
0.182833340 0.173545550 0.155847080
0.262268170 0.593680740 0.106585530
0.055397450 0.628433470 0.716560980
0.933028750 0.173687590 0.101234010
0.183610730 0.175375290 0.654467990
0.947311050 0.621339070 0.527607550
0.513830500 0.594313770 0.150574960
0.433107060 0.174549370 0.601193070
0.683125480 0.173774630 0.155678120
0.762790890 0.593699210 0.105111790
0.433022690 0.173691380 0.101214770
0.683316570 0.175207910 0.654562190
0.446441290 0.743482220 0.646076980
0.463417910 0.686709270 0.633644140
0.798875320 0.676580880 0.721171970
0.335427920 0.681238380 0.386634570
0.550227860 0.680644220 0.876051740
0.142358920 0.666619840 0.562973020
0.430895370 0.788083200 0.664210740
0.563395950 0.727901590 0.510084250
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)
0.84868381 0.30736867 0.06289826
0.84919101 0.38521895 0.44445808
0.09856173 0.30721210 0.19272675
0.09888194 0.38328424 0.31781417
0.85725881 0.54154879 0.43645898
0.10307125 0.53736977 0.30670564
0.84786350 0.45862089 0.06599509
0.84503861 0.22948158 0.44208654
0.09917584 0.45839893 0.19242835
0.09493060 0.22875874 0.31397083
0.33980679 0.65614679 0.52360810
0.84897741 0.30785519 0.56469678
0.84926448 0.38395082 0.93895985
0.09877669 0.30858257 0.69400047
0.09985191 0.38690908 0.81262194
0.85137019 0.53706277 0.94954549
0.10022422 0.53962491 0.82433166
0.85068780 0.46414907 0.56152475
0.84504941 0.22872010 0.94261994
0.10003328 0.46529743 0.69154793
0.09514129 0.22972386 0.81500393
0.34862209 0.30736668 0.06300293
0.34945219 0.38471745 0.44383300
0.59872246 0.30746077 0.19263784
0.59963833 0.38359729 0.31776844
0.35226761 0.53873035 0.43322855
0.60596483 0.53994069 0.31088694
0.35167485 0.45843390 0.06741130
0.34492470 0.22921765 0.44197419
0.60083162 0.45995994 0.19673908
0.59501510 0.22897036 0.31398285
0.34842479 0.30753926 0.56462373
0.35006283 0.38401306 0.93936375
0.59865974 0.30810682 0.69333529
0.59961231 0.38607833 0.81223626
0.35079530 0.53677782 0.95138643
0.59898240 0.54005539 0.82224489
0.35036546 0.46312246 0.56215839
0.34507249 0.22872418 0.94273754
0.60059441 0.46436455 0.69139570
0.59500441 0.22947736 0.81491143
0.60239649 0.66005353 0.74302576
0.34257619 0.59196704 0.52498741
0.11248602 0.58964066 0.21060676
0.33405311 0.17788791 0.54090847
0.08385082 0.17709345 0.21600553
0.36224567 0.58920797 0.04651069
0.11862345 0.59808273 0.76566517
0.33399749 0.17720113 0.04107218
0.08420485 0.17901273 0.71440696
0.85782299 0.59369284 0.52954832
0.61593464 0.59012319 0.20910346
0.83392271 0.17824881 0.54127799
0.58418664 0.17733359 0.21589063
0.86204051 0.58975950 0.04410851
0.59283026 0.59606300 0.74215177
0.83411775 0.17720754 0.04098022
0.58399640 0.17864798 0.71465229
0.01240433 0.59376502 0.15052447
0.93314061 0.17494856 0.60147724
0.18283334 0.17354555 0.15584708
0.26226817 0.59368074 0.10658553
0.05539745 0.62843347 0.71656098
0.93302875 0.17368759 0.10123401
0.18361073 0.17537529 0.65446799
0.94731105 0.62133907 0.52760755
0.51383050 0.59431377 0.15057496
0.43310706 0.17454937 0.60119307
0.68312548 0.17377463 0.15567812
0.76279089 0.59369921 0.10511179
0.43302269 0.17369138 0.10121477
0.68331657 0.17520791 0.65456219
0.44644129 0.74348222 0.64607698
0.46341791 0.68670927 0.63364414
0.79887532 0.67658088 0.72117197
0.33542792 0.68123838 0.38663457
0.55022786 0.68064422 0.87605174
0.14235892 0.66661984 0.56297302
0.43089537 0.78808320 0.66421074
0.56339595 0.72790159 0.51008425
position of ions in cartesian coordinates (Angst):
6.50354890 7.78448041 0.68164480
6.50743563 9.75613217 4.81670777
0.75528839 7.78051509 2.08862990
0.75774219 9.70713332 3.44423479
6.56925999 13.71537297 4.73001945
0.78984530 13.60953427 3.32384876
6.49726279 11.61512438 0.71520595
6.47561537 5.81189639 4.79100678
0.75999438 11.60950298 2.08539606
0.72746268 5.79358960 3.40258352
2.60397341 16.61770483 5.67447712
6.50579879 7.79680211 6.11976583
6.50799864 9.72401526 10.17575202
0.75693565 7.81522388 7.52106353
0.76517517 9.79893674 8.80659525
6.52413490 13.60175913 10.29047136
0.76802822 13.66664840 8.93349653
6.51890568 11.75513218 6.08538971
6.47569813 5.79261100 10.21541737
0.76656503 11.78421577 7.49448472
0.72907722 5.81803242 8.83240949
2.67152594 7.78443001 0.68277913
2.67788708 9.74343108 4.80993362
4.58807008 7.78681295 2.08766636
4.59508849 9.71506169 3.44373920
2.69946192 13.64399259 4.69501044
4.64356909 13.67464590 3.36916260
2.69491954 11.61038864 0.73055379
2.64319247 5.80521205 4.78978921
4.60423279 11.64903743 2.13211256
4.55966021 5.79894913 3.40271378
2.67001401 7.78880081 6.11897416
2.68256647 9.72559156 10.18012919
4.58758945 7.80317494 7.51385480
4.59488909 9.77789700 8.80241553
2.68817946 13.59454242 10.31042210
4.59006203 13.67755082 8.91088166
2.68488556 11.72913205 6.09225663
2.64432500 5.79271433 10.21669183
4.60241502 11.76058947 7.49283496
4.55957829 5.81178951 8.83140704
4.61622454 16.71664771 8.05236335
2.62519560 14.99227565 5.68942506
0.86199162 14.93335728 2.28240022
2.55988239 4.50522479 5.86196573
0.64255722 4.48510413 2.34090809
2.77592479 14.92239889 0.50404844
0.90902336 15.14716284 8.29771252
2.55945617 4.48783126 0.44510989
0.64527019 4.53371220 7.74221397
6.57358335 15.03598360 5.73885283
4.71996874 14.94557793 2.26610856
6.39043312 4.51436501 5.86597031
4.47668064 4.49118597 2.33966289
6.60590263 14.93636705 0.47801539
4.54291757 15.09601075 8.04289169
6.39192773 4.48799360 0.44411330
4.47522281 4.52447447 7.74487268
0.09505562 15.03781165 1.63127282
7.15074981 4.43078222 6.51836523
1.40107017 4.39524931 1.68895533
2.00978721 15.03567716 1.15509510
0.42451620 15.91583175 7.76555765
7.14989261 4.39884664 1.09709929
1.40702739 4.44158967 7.09263977
7.25933931 15.73615755 5.71782020
3.93753450 15.05170940 1.63181999
3.31894271 4.42067225 6.51528561
5.23485887 4.40105103 1.68712426
5.84534287 15.03614493 1.13912380
3.31829618 4.39894263 1.09689078
5.23632321 4.43735057 7.09366064
3.42112425 18.82957940 7.00170421
3.55121779 17.39173631 6.86696629
6.12186146 17.13522268 7.81552814
2.57041769 17.25317946 4.19005936
4.21645111 17.23813164 9.49400048
1.09091064 16.88294739 6.10108499
3.30199431 19.95915274 7.19822448
4.31735950 18.43498125 5.52791564
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2352
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092029E+04 (-0.1160681E+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 = 23048.29110626
-Hartree energ DENC = -37233.09825157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83464094
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00991422
eigenvalues EBANDS = -533.09584333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.02891941 eV
energy without entropy = 2092.01900519 energy(sigma->0) = 2092.02561467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229741E+04 (-0.2138357E+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 = 23048.29110626
-Hartree energ DENC = -37233.09825157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83464094
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00504105
eigenvalues EBANDS = -2762.83160218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.71171261 eV
energy without entropy = -137.71675366 energy(sigma->0) = -137.71339296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3251270E+03 (-0.3202480E+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 = 23048.29110626
-Hartree energ DENC = -37233.09825157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83464094
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03141551
eigenvalues EBANDS = -3087.92217249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.83873948 eV
energy without entropy = -462.80732397 energy(sigma->0) = -462.82826764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1305597E+02 (-0.1300003E+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 = 23048.29110626
-Hartree energ DENC = -37233.09825157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83464094
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03036181
eigenvalues EBANDS = -3100.97919232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.89470561 eV
energy without entropy = -475.86434380 energy(sigma->0) = -475.88458500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4946732E+00 (-0.4944035E+00)
number of electron 325.9999732 magnetization
augmentation part 12.2412220 magnetization
Broyden mixing:
rms(total) = 0.43009E+01 rms(broyden)= 0.42977E+01
rms(prec ) = 0.44986E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37233.09825157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.83464094
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03036720
eigenvalues EBANDS = -3101.47386017
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.38937885 eV
energy without entropy = -476.35901165 energy(sigma->0) = -476.37925645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2839475E+02 (-0.1491635E+02)
number of electron 325.9999770 magnetization
augmentation part 8.7084091 magnetization
Broyden mixing:
rms(total) = 0.33334E+01 rms(broyden)= 0.33299E+01
rms(prec ) = 0.35304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
0.6919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37632.84428576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45770933
PAW double counting = 19937.30873130 -19268.58447054
entropy T*S EENTRO = 0.02744363
eigenvalues EBANDS = -2693.53273431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.99462587 eV
energy without entropy = -448.02206950 energy(sigma->0) = -448.00377375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1428887E+01 (-0.1629503E+02)
number of electron 325.9999767 magnetization
augmentation part 9.3801385 magnetization
Broyden mixing:
rms(total) = 0.18684E+01 rms(broyden)= 0.18646E+01
rms(prec ) = 0.19862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8390
1.1921 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37653.89234724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.22061918
PAW double counting = 24892.95953720 -24223.13729105
entropy T*S EENTRO = -0.02294125
eigenvalues EBANDS = -2675.72407035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.42351306 eV
energy without entropy = -449.40057181 energy(sigma->0) = -449.41586597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4584729E+01 (-0.9129382E+00)
number of electron 325.9999762 magnetization
augmentation part 9.1051323 magnetization
Broyden mixing:
rms(total) = 0.11151E+01 rms(broyden)= 0.11126E+01
rms(prec ) = 0.11680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
1.2947 0.9930 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37692.22774757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.33683369
PAW double counting = 29911.61185592 -29242.29368728
entropy T*S EENTRO = 0.01809412
eigenvalues EBANDS = -2636.45711384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83878449 eV
energy without entropy = -444.85687861 energy(sigma->0) = -444.84481586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4123336E+00 (-0.2071525E+01)
number of electron 325.9999765 magnetization
augmentation part 9.3022593 magnetization
Broyden mixing:
rms(total) = 0.70255E+00 rms(broyden)= 0.70064E+00
rms(prec ) = 0.80105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9843
1.9400 0.9047 0.6788 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37707.40046677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.42629590
PAW double counting = 32479.63139041 -31810.68787474
entropy T*S EENTRO = -0.04431753
eigenvalues EBANDS = -2622.52445863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42645089 eV
energy without entropy = -444.38213336 energy(sigma->0) = -444.41167838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2885593E+00 (-0.1212126E+01)
number of electron 325.9999756 magnetization
augmentation part 8.9998949 magnetization
Broyden mixing:
rms(total) = 0.91079E+00 rms(broyden)= 0.90652E+00
rms(prec ) = 0.95790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7883
1.9405 0.9047 0.6795 0.4133 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37720.38836914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05576807
PAW double counting = 34951.89106742 -34282.87551771
entropy T*S EENTRO = 0.00529702
eigenvalues EBANDS = -2612.57623627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.71501014 eV
energy without entropy = -444.72030716 energy(sigma->0) = -444.71677582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3044095E+00 (-0.5766026E-01)
number of electron 325.9999757 magnetization
augmentation part 8.9898605 magnetization
Broyden mixing:
rms(total) = 0.82705E+00 rms(broyden)= 0.82693E+00
rms(prec ) = 0.87415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8110
1.6609 0.8570 0.8570 0.4273 0.5319 0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37720.81388182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05498582
PAW double counting = 34915.06775579 -34245.99821483
entropy T*S EENTRO = 0.00393943
eigenvalues EBANDS = -2611.89816548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41060063 eV
energy without entropy = -444.41454006 energy(sigma->0) = -444.41191377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.6847651E+00 (-0.1058063E+00)
number of electron 325.9999761 magnetization
augmentation part 9.1287171 magnetization
Broyden mixing:
rms(total) = 0.30978E+00 rms(broyden)= 0.30819E+00
rms(prec ) = 0.32289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
2.1621 1.2611 1.2611 0.6252 0.4235 0.5317 0.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37720.80952072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81429785
PAW double counting = 34140.79355846 -33471.43076683
entropy T*S EENTRO = -0.02425457
eigenvalues EBANDS = -2611.24213018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.72583554 eV
energy without entropy = -443.70158097 energy(sigma->0) = -443.71775068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3072578E+00 (-0.3377532E+00)
number of electron 325.9999767 magnetization
augmentation part 9.3743118 magnetization
Broyden mixing:
rms(total) = 0.73283E+00 rms(broyden)= 0.72908E+00
rms(prec ) = 0.80862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9008
2.2773 1.0686 1.0686 0.8183 0.5328 0.5328 0.5205 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37728.82968102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89152195
PAW double counting = 34422.18262008 -33752.60327409
entropy T*S EENTRO = -0.01580781
eigenvalues EBANDS = -2604.83145296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03309339 eV
energy without entropy = -444.01728557 energy(sigma->0) = -444.02782411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2680355E+00 (-0.1631797E+00)
number of electron 325.9999764 magnetization
augmentation part 9.1585580 magnetization
Broyden mixing:
rms(total) = 0.20040E+00 rms(broyden)= 0.19656E+00
rms(prec ) = 0.20737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
2.3017 1.5148 0.8958 0.8958 0.7672 0.5486 0.5486 0.4293 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37727.88894712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03722910
PAW double counting = 34649.46332682 -33979.94099778
entropy T*S EENTRO = 0.00491144
eigenvalues EBANDS = -2605.61356084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76505792 eV
energy without entropy = -443.76996937 energy(sigma->0) = -443.76669507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1525697E-02 (-0.2104930E-01)
number of electron 325.9999764 magnetization
augmentation part 9.1244477 magnetization
Broyden mixing:
rms(total) = 0.11927E+00 rms(broyden)= 0.11777E+00
rms(prec ) = 0.13149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9405
2.4279 1.5474 1.1498 0.8658 0.8658 0.5384 0.5384 0.6821 0.4482 0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37725.20960122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07336780
PAW double counting = 34783.76746179 -34114.23708272
entropy T*S EENTRO = 0.00921432
eigenvalues EBANDS = -2608.34292406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76658362 eV
energy without entropy = -443.77579794 energy(sigma->0) = -443.76965506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1623158E-02 (-0.8627056E-02)
number of electron 325.9999765 magnetization
augmentation part 9.1152015 magnetization
Broyden mixing:
rms(total) = 0.23307E+00 rms(broyden)= 0.23111E+00
rms(prec ) = 0.24576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8605
2.4347 1.4895 1.2187 0.8670 0.8670 0.6895 0.5385 0.5385 0.4483 0.3417
0.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37725.00001696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18711556
PAW double counting = 34760.72931713 -34091.17094660
entropy T*S EENTRO = -0.03094760
eigenvalues EBANDS = -2608.65570877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76820678 eV
energy without entropy = -443.73725917 energy(sigma->0) = -443.75789091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1139104E-01 (-0.5771433E-03)
number of electron 325.9999765 magnetization
augmentation part 9.1157459 magnetization
Broyden mixing:
rms(total) = 0.23807E+00 rms(broyden)= 0.23798E+00
rms(prec ) = 0.25294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7885
2.4348 1.4824 1.2136 0.8645 0.8645 0.6882 0.5382 0.5382 0.4483 0.3418
0.0238 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37724.99902222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19645108
PAW double counting = 34760.40033384 -34090.84217991
entropy T*S EENTRO = -0.03122343
eigenvalues EBANDS = -2608.65415556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75681573 eV
energy without entropy = -443.72559230 energy(sigma->0) = -443.74640792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.7378685E-02 (-0.3648745E-04)
number of electron 325.9999765 magnetization
augmentation part 9.1179128 magnetization
Broyden mixing:
rms(total) = 0.21884E+00 rms(broyden)= 0.21884E+00
rms(prec ) = 0.23244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
2.5008 1.6517 0.8168 0.8168 0.8410 0.8410 0.7976 0.5434 0.5434 0.4297
0.3178 0.1277 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37725.07666044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19910908
PAW double counting = 34761.60656113 -34092.04850637
entropy T*S EENTRO = -0.02839661
eigenvalues EBANDS = -2608.57452430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.74943705 eV
energy without entropy = -443.72104044 energy(sigma->0) = -443.73997151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2382146E-02 (-0.8506563E-03)
number of electron 325.9999765 magnetization
augmentation part 9.1262006 magnetization
Broyden mixing:
rms(total) = 0.13818E+00 rms(broyden)= 0.13788E+00
rms(prec ) = 0.14649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
2.4529 1.9662 1.2339 0.9877 0.9877 0.8725 0.8725 0.6845 0.5442 0.5442
0.4404 0.3322 0.1130 0.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37724.28357049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20817078
PAW double counting = 34781.28028202 -34111.70059226
entropy T*S EENTRO = -0.01812597
eigenvalues EBANDS = -2609.40619946
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.74705490 eV
energy without entropy = -443.72892894 energy(sigma->0) = -443.74101291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1998238E-01 (-0.2144956E-02)
number of electron 325.9999765 magnetization
augmentation part 9.1323286 magnetization
Broyden mixing:
rms(total) = 0.26172E+00 rms(broyden)= 0.26135E+00
rms(prec ) = 0.27753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8562
2.4290 1.9193 1.2770 1.0740 1.0740 0.9311 0.9311 0.6989 0.5431 0.5431
0.4579 0.4097 0.3270 0.1141 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37723.39357622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21687255
PAW double counting = 34752.73245057 -34083.13619454
entropy T*S EENTRO = -0.03247432
eigenvalues EBANDS = -2610.32709578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76703728 eV
energy without entropy = -443.73456296 energy(sigma->0) = -443.75621251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1558103E-01 (-0.5884803E-03)
number of electron 325.9999765 magnetization
augmentation part 9.1480366 magnetization
Broyden mixing:
rms(total) = 0.18637E+00 rms(broyden)= 0.18623E+00
rms(prec ) = 0.19648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
2.4007 1.8160 1.8160 1.2648 1.2648 0.9061 0.9061 0.7593 0.7593 0.5417
0.5417 0.6240 0.4377 0.3304 0.1140 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37723.37037927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22849719
PAW double counting = 34748.32179483 -34078.72570780
entropy T*S EENTRO = -0.02066051
eigenvalues EBANDS = -2610.35798116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75145626 eV
energy without entropy = -443.73079574 energy(sigma->0) = -443.74456942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.9558151E-02 (-0.1055736E-02)
number of electron 325.9999764 magnetization
augmentation part 9.1576872 magnetization
Broyden mixing:
rms(total) = 0.10851E+00 rms(broyden)= 0.10773E+00
rms(prec ) = 0.11210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
2.3803 2.3803 2.2075 2.2075 1.0545 1.0545 0.8861 0.8861 0.5416 0.5416
0.7139 0.7139 0.6647 0.4376 0.3303 0.1140 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37723.31100199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25052268
PAW double counting = 34775.66004918 -34106.07253272
entropy T*S EENTRO = -0.00516858
eigenvalues EBANDS = -2610.45586344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.76101441 eV
energy without entropy = -443.75584583 energy(sigma->0) = -443.75929155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1399328E-01 (-0.7508856E-03)
number of electron 325.9999764 magnetization
augmentation part 9.1687385 magnetization
Broyden mixing:
rms(total) = 0.94621E-01 rms(broyden)= 0.93881E-01
rms(prec ) = 0.98027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0378
2.6986 2.6986 2.4641 1.3792 1.3792 0.9045 0.9045 1.0041 1.0041 0.5419
0.5419 0.7756 0.7756 0.6127 0.4374 0.3303 0.1140 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37722.79349066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23394181
PAW double counting = 34780.22621706 -34110.63675630
entropy T*S EENTRO = 0.00964681
eigenvalues EBANDS = -2610.98754687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77500769 eV
energy without entropy = -443.78465450 energy(sigma->0) = -443.77822330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.9202453E-03 (-0.2540876E-03)
number of electron 325.9999764 magnetization
augmentation part 9.1692441 magnetization
Broyden mixing:
rms(total) = 0.93660E-01 rms(broyden)= 0.93465E-01
rms(prec ) = 0.98087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0149
2.5945 2.4713 2.4713 1.5629 1.5629 0.9166 0.9166 0.9682 0.8702 0.8702
0.5420 0.5420 0.6593 0.6593 0.6801 0.4375 0.3303 0.1140 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37722.78110225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23244379
PAW double counting = 34787.78797625 -34118.20232503
entropy T*S EENTRO = 0.01527745
eigenvalues EBANDS = -2611.00117860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77592794 eV
energy without entropy = -443.79120539 energy(sigma->0) = -443.78102042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3093275E-02 (-0.5629012E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1676385 magnetization
Broyden mixing:
rms(total) = 0.87299E-01 rms(broyden)= 0.87295E-01
rms(prec ) = 0.91708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
2.6421 2.4377 2.4377 1.6633 1.6633 0.9252 0.9252 0.8393 0.8393 0.9487
0.8194 0.8194 0.5418 0.5418 0.7362 0.6088 0.4375 0.3303 0.1140 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37722.82926085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23997694
PAW double counting = 34794.42787318 -34124.84469154
entropy T*S EENTRO = 0.01450850
eigenvalues EBANDS = -2610.95422136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77283466 eV
energy without entropy = -443.78734316 energy(sigma->0) = -443.77767083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1579844E-02 (-0.9115235E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1658642 magnetization
Broyden mixing:
rms(total) = 0.76782E-01 rms(broyden)= 0.76781E-01
rms(prec ) = 0.80901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
2.6421 2.4378 2.4378 1.6635 1.6635 0.9252 0.9252 0.8394 0.8394 0.9488
0.8194 0.8194 0.5418 0.5418 0.7362 0.6088 0.4375 0.3303 0.1140 0.1140
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37722.64535494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24430278
PAW double counting = 34802.69180853 -34133.10960838
entropy T*S EENTRO = 0.01429865
eigenvalues EBANDS = -2611.13968193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77125482 eV
energy without entropy = -443.78555347 energy(sigma->0) = -443.77602104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5586713E-03 (-0.2968236E-03)
number of electron 325.9999764 magnetization
augmentation part 9.1625290 magnetization
Broyden mixing:
rms(total) = 0.68449E-01 rms(broyden)= 0.68442E-01
rms(prec ) = 0.72899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
2.3990 2.3990 2.6174 2.3572 2.3572 1.2022 1.2022 1.0745 1.0745 0.9047
0.9047 0.5419 0.5419 0.7529 0.7529 0.8068 0.8068 0.6342 0.4375 0.3303
0.1140 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37722.31941938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24859562
PAW double counting = 34824.21530424 -34154.63981146
entropy T*S EENTRO = 0.01562388
eigenvalues EBANDS = -2611.46396952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77069615 eV
energy without entropy = -443.78632003 energy(sigma->0) = -443.77590411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3935264E-03 (-0.6580341E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1629408 magnetization
Broyden mixing:
rms(total) = 0.61231E-01 rms(broyden)= 0.61228E-01
rms(prec ) = 0.65526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
2.9799 2.9799 3.1949 3.1949 2.5517 1.3045 1.3045 0.9584 0.9584 0.9227
0.9227 0.5419 0.5419 0.8834 0.7779 0.7779 0.6804 0.6804 0.6512 0.4375
0.3303 0.1140 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37721.96157296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25391658
PAW double counting = 34835.12749897 -34165.55684585
entropy T*S EENTRO = 0.01533459
eigenvalues EBANDS = -2611.82161442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77030262 eV
energy without entropy = -443.78563721 energy(sigma->0) = -443.77541415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6398983E-04 (-0.5783094E-04)
number of electron 325.9999764 magnetization
augmentation part 9.1635606 magnetization
Broyden mixing:
rms(total) = 0.51611E-01 rms(broyden)= 0.51582E-01
rms(prec ) = 0.55434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
2.9638 2.9638 3.1574 3.1574 2.5143 1.2594 1.2594 0.9762 0.9762 0.9161
0.9161 0.9156 0.7863 0.7863 0.5419 0.5419 0.6902 0.6902 0.6485 0.4375
0.3303 0.2142 0.1140 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37721.41078011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25133429
PAW double counting = 34840.53287118 -34170.96564439
entropy T*S EENTRO = 0.01536875
eigenvalues EBANDS = -2612.36636883
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77023863 eV
energy without entropy = -443.78560739 energy(sigma->0) = -443.77536155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.9346478E-03 (-0.6125570E-05)
number of electron 325.9999764 magnetization
augmentation part 9.1639590 magnetization
Broyden mixing:
rms(total) = 0.51950E-01 rms(broyden)= 0.51950E-01
rms(prec ) = 0.55844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
3.6008 2.9246 2.9246 2.9711 2.4709 1.2349 1.2349 0.9866 0.9866 0.9134
0.9134 0.9620 0.7837 0.7837 0.5419 0.5419 0.6878 0.6878 0.6470 0.4375
0.3303 0.1140 0.1140 0.3001 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37721.42600154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25083211
PAW double counting = 34840.89520752 -34171.32794170
entropy T*S EENTRO = 0.01542904
eigenvalues EBANDS = -2612.35167917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77117328 eV
energy without entropy = -443.78660232 energy(sigma->0) = -443.77631629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6942100E-05 (-0.1879885E-05)
number of electron 325.9999764 magnetization
augmentation part 9.1639590 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23048.29110626
-Hartree energ DENC = -37721.40884105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25070667
PAW double counting = 34839.44224606 -34169.87539925
entropy T*S EENTRO = 0.01532433
eigenvalues EBANDS = -2612.36819744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.77118022 eV
energy without entropy = -443.78650455 energy(sigma->0) = -443.77628833
--------------------------------------------------------------------------------------------------------
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 -89.7832 2 -89.8251 3 -89.7818 4 -89.8031 5 -89.9885
6 -89.9603 7 -89.6555 8 -90.1197 9 -89.6715 10 -90.1131
11 -90.9348 12 -89.7541 13 -89.8111 14 -89.7668 15 -89.8651
16 -89.8989 17 -89.9077 18 -89.7900 19 -90.1072 20 -89.7886
21 -90.1161 22 -89.7800 23 -89.8407 24 -89.7826 25 -89.7875
26 -90.1416 27 -90.0023 28 -89.6385 29 -90.1234 30 -89.6707
31 -90.1154 32 -89.7592 33 -89.8104 34 -89.7652 35 -89.8600
36 -89.8878 37 -90.1408 38 -89.8321 39 -90.1063 40 -89.8428
41 -90.1200 42 -90.8848 43 -76.8835 44 -76.7651 45 -76.9053
46 -76.9083 47 -76.6532 48 -76.3920 49 -76.9074 50 -76.9056
51 -76.5604 52 -76.7770 53 -76.9004 54 -76.9076 55 -76.6816
56 -76.8524 57 -76.9090 58 -76.9013 59 -39.9503 60 -40.2049
61 -40.2363 62 -39.8589 63 -39.8479 64 -40.2330 65 -40.2071
66 -40.4736 67 -39.9050 68 -40.2138 69 -40.2322 70 -39.8705
71 -40.2343 72 -40.2029 73 -36.4560 74 -69.8753 75 -81.1805
76 -80.5833 77 -80.9194 78 -81.3479 79 -76.8303 80 -79.2815
E-fermi : -0.7734 XC(G=0): -5.5401 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6975 2.00000
2 -25.5687 2.00000
3 -24.9772 2.00000
4 -24.6224 2.00000
5 -22.3989 2.00000
6 -21.6416 2.00000
7 -21.5984 2.00000
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17 -20.8094 2.00000
18 -20.6724 2.00000
19 -20.6115 2.00000
20 -20.4771 2.00000
21 -20.3870 2.00000
22 -20.3229 2.00000
23 -16.3076 2.00000
24 -12.3190 2.00000
25 -11.6508 2.00000
26 -11.3362 2.00000
27 -11.2418 2.00000
28 -10.9597 2.00000
29 -10.9253 2.00000
30 -10.6913 2.00000
31 -10.6327 2.00000
32 -10.4637 2.00000
33 -10.4483 2.00000
34 -10.2925 2.00000
35 -10.2813 2.00000
36 -10.1776 2.00000
37 -10.1708 2.00000
38 -10.0643 2.00000
39 -10.0032 2.00000
40 -9.9848 2.00000
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50 -8.9206 2.00000
51 -8.8436 2.00000
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55 -8.3483 2.00000
56 -8.2822 2.00000
57 -8.1317 2.00000
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62 -7.6009 2.00000
63 -7.5808 2.00000
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66 -7.2843 2.00000
67 -7.2246 2.00000
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69 -7.0243 2.00000
70 -6.9329 2.00000
71 -6.9034 2.00000
72 -6.8330 2.00000
73 -6.7851 2.00000
74 -6.7022 2.00000
75 -6.6834 2.00000
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78 -6.3586 2.00000
79 -6.3333 2.00000
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81 -6.1134 2.00000
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85 -5.8166 2.00000
86 -5.7667 2.00000
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92 -5.4389 2.00000
93 -5.3895 2.00000
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95 -5.1384 2.00000
96 -5.1083 2.00000
97 -4.9685 2.00000
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99 -4.9273 2.00000
100 -4.9258 2.00000
101 -4.9173 2.00000
102 -4.8030 2.00000
103 -4.7565 2.00000
104 -4.6815 2.00000
105 -4.6508 2.00000
106 -4.6374 2.00000
107 -4.6280 2.00000
108 -4.6119 2.00000
109 -4.5702 2.00000
110 -4.5578 2.00000
111 -4.5310 2.00000
112 -4.4768 2.00000
113 -4.4212 2.00000
114 -4.4111 2.00000
115 -4.3615 2.00000
116 -4.3417 2.00000
117 -4.2841 2.00000
118 -4.1558 2.00000
119 -4.1071 2.00000
120 -4.0657 2.00000
121 -4.0500 2.00000
122 -3.9844 2.00000
123 -3.9680 2.00000
124 -3.7626 2.00000
125 -3.6965 2.00000
126 -3.6780 2.00000
127 -3.6627 2.00000
128 -3.5853 2.00000
129 -3.4967 2.00000
130 -3.4571 2.00000
131 -3.4188 2.00000
132 -3.4133 2.00000
133 -3.3956 2.00000
134 -3.1496 2.00000
135 -3.1119 2.00000
136 -2.9028 2.00000
137 -2.8403 2.00000
138 -2.6136 2.00000
139 -2.5952 2.00000
140 -2.5259 2.00000
141 -2.4163 2.00000
142 -2.3498 2.00000
143 -2.2904 2.00000
144 -2.2877 2.00000
145 -2.2816 2.00000
146 -2.2471 2.00000
147 -2.1966 2.00000
148 -2.1876 2.00000
149 -2.1796 2.00000
150 -2.1190 2.00000
151 -2.0652 2.00000
152 -2.0284 2.00000
153 -1.9137 2.00000
154 -1.8914 2.00000
155 -1.8101 2.00000
156 -1.7045 2.00000
157 -1.6140 2.00000
158 -1.3817 2.00015
159 -1.1941 2.01127
160 -1.0899 2.04775
161 -0.9596 2.03279
162 -0.9194 1.93988
163 -0.7000 0.42328
164 -0.6127 0.01819
165 0.3485 -0.00000
166 0.6728 -0.00000
167 0.6809 -0.00000
168 0.7427 -0.00000
169 0.7486 -0.00000
170 0.7497 -0.00000
171 0.9146 -0.00000
172 0.9504 -0.00000
173 0.9987 -0.00000
174 1.0337 -0.00000
175 1.0908 -0.00000
176 1.2442 -0.00000
177 1.2682 -0.00000
178 1.4218 -0.00000
179 1.5546 -0.00000
180 1.6454 -0.00000
181 1.7236 -0.00000
182 1.7349 -0.00000
183 2.1065 -0.00000
184 2.1180 -0.00000
185 2.1859 -0.00000
186 2.2527 -0.00000
187 2.2673 -0.00000
188 2.3182 -0.00000
189 2.4470 -0.00000
190 2.4686 -0.00000
191 2.5050 -0.00000
192 2.5243 -0.00000
193 2.5523 -0.00000
194 2.5684 -0.00000
195 2.6044 -0.00000
196 2.8469 -0.00000
197 2.8561 -0.00000
198 2.9266 -0.00000
199 3.0265 -0.00000
200 3.1807 -0.00000
201 3.2091 -0.00000
202 3.2227 -0.00000
203 3.2296 -0.00000
204 3.2489 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6955 2.00000
2 -25.5694 2.00000
3 -24.9768 2.00000
4 -24.6217 2.00000
5 -22.3982 2.00000
6 -21.4847 2.00000
7 -21.4829 2.00000
8 -21.4516 2.00000
9 -21.4498 2.00000
10 -21.3791 2.00000
11 -21.3585 2.00000
12 -20.9600 2.00000
13 -20.8636 2.00000
14 -20.8064 2.00000
15 -20.7929 2.00000
16 -20.7906 2.00000
17 -20.7530 2.00000
18 -20.7502 2.00000
19 -20.5382 2.00000
20 -20.5194 2.00000
21 -20.4765 2.00000
22 -20.3412 2.00000
23 -16.3068 2.00000
24 -11.7949 2.00000
25 -11.7839 2.00000
26 -11.1925 2.00000
27 -11.1631 2.00000
28 -11.0151 2.00000
29 -10.9028 2.00000
30 -10.7865 2.00000
31 -10.7765 2.00000
32 -10.7555 2.00000
33 -10.6147 2.00000
34 -10.5416 2.00000
35 -10.5062 2.00000
36 -10.3453 2.00000
37 -10.2656 2.00000
38 -10.2470 2.00000
39 -10.2249 2.00000
40 -9.8433 2.00000
41 -9.7321 2.00000
42 -9.6793 2.00000
43 -9.5572 2.00000
44 -9.5231 2.00000
45 -9.4297 2.00000
46 -9.3694 2.00000
47 -9.3342 2.00000
48 -9.3231 2.00000
49 -9.3137 2.00000
50 -8.8715 2.00000
51 -8.6580 2.00000
52 -8.6311 2.00000
53 -8.4125 2.00000
54 -8.4042 2.00000
55 -8.3357 2.00000
56 -8.2492 2.00000
57 -8.2137 2.00000
58 -8.0050 2.00000
59 -7.8520 2.00000
60 -7.5928 2.00000
61 -7.4759 2.00000
62 -7.4739 2.00000
63 -7.4370 2.00000
64 -7.4127 2.00000
65 -7.3519 2.00000
66 -7.3447 2.00000
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68 -7.2002 2.00000
69 -6.8735 2.00000
70 -6.8362 2.00000
71 -6.6993 2.00000
72 -6.6135 2.00000
73 -6.5765 2.00000
74 -6.4394 2.00000
75 -6.3454 2.00000
76 -6.1986 2.00000
77 -6.0758 2.00000
78 -6.0614 2.00000
79 -6.0373 2.00000
80 -5.9563 2.00000
81 -5.9121 2.00000
82 -5.8779 2.00000
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84 -5.8057 2.00000
85 -5.7424 2.00000
86 -5.7121 2.00000
87 -5.5609 2.00000
88 -5.4989 2.00000
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91 -5.3753 2.00000
92 -5.3026 2.00000
93 -5.2956 2.00000
94 -5.2906 2.00000
95 -5.2572 2.00000
96 -5.1921 2.00000
97 -5.1278 2.00000
98 -5.0828 2.00000
99 -5.0358 2.00000
100 -4.9689 2.00000
101 -4.9530 2.00000
102 -4.9404 2.00000
103 -4.8981 2.00000
104 -4.8603 2.00000
105 -4.8243 2.00000
106 -4.7747 2.00000
107 -4.7256 2.00000
108 -4.5997 2.00000
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110 -4.5751 2.00000
111 -4.5546 2.00000
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113 -4.4927 2.00000
114 -4.4520 2.00000
115 -4.4084 2.00000
116 -4.3384 2.00000
117 -4.2532 2.00000
118 -4.2470 2.00000
119 -4.1703 2.00000
120 -4.1653 2.00000
121 -4.0364 2.00000
122 -4.0000 2.00000
123 -3.9206 2.00000
124 -3.9096 2.00000
125 -3.8653 2.00000
126 -3.7988 2.00000
127 -3.7838 2.00000
128 -3.7579 2.00000
129 -3.6391 2.00000
130 -3.5973 2.00000
131 -3.4241 2.00000
132 -3.3612 2.00000
133 -3.3246 2.00000
134 -3.2931 2.00000
135 -3.2207 2.00000
136 -3.1946 2.00000
137 -3.0614 2.00000
138 -3.0500 2.00000
139 -3.0316 2.00000
140 -2.9802 2.00000
141 -2.9112 2.00000
142 -2.8683 2.00000
143 -2.8455 2.00000
144 -2.8193 2.00000
145 -2.6385 2.00000
146 -2.6065 2.00000
147 -2.3477 2.00000
148 -2.2753 2.00000
149 -2.2697 2.00000
150 -2.1964 2.00000
151 -2.1603 2.00000
152 -2.1483 2.00000
153 -2.1186 2.00000
154 -1.9861 2.00000
155 -1.9754 2.00000
156 -1.9000 2.00000
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159 -1.8057 2.00000
160 -1.6600 2.00000
161 -1.6566 2.00000
162 -1.0893 2.04801
163 -0.9572 2.02911
164 -0.7003 0.42497
165 0.4168 -0.00000
166 0.4261 -0.00000
167 0.8807 -0.00000
168 0.8839 -0.00000
169 1.5776 -0.00000
170 1.5950 -0.00000
171 1.6360 -0.00000
172 1.6588 -0.00000
173 1.6855 -0.00000
174 1.7027 -0.00000
175 1.8310 -0.00000
176 1.8440 -0.00000
177 2.0150 -0.00000
178 2.0383 -0.00000
179 2.2213 -0.00000
180 2.2365 -0.00000
181 2.3029 -0.00000
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183 2.4022 -0.00000
184 2.4120 -0.00000
185 2.4247 -0.00000
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190 2.6449 -0.00000
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192 2.7322 -0.00000
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200 3.5312 -0.00000
201 3.5531 -0.00000
202 3.5657 -0.00000
203 3.6223 -0.00000
204 3.6829 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.6972 2.00000
2 -25.5681 2.00000
3 -24.9769 2.00000
4 -24.6218 2.00000
5 -22.3984 2.00000
6 -21.6245 2.00000
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10 -21.1103 2.00000
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100 -5.0107 2.00000
101 -4.9772 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
Ewald 28991.23156-34487.99538 28544.98928 166.59928 -85.58163 -9.54498
Hartree 33396.60130-28163.19051 32472.81833 98.44613 -50.93992 6.23466
E(xc) -1327.89597 -1328.91280 -1326.88580 0.20053 -0.07523 -0.11086
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Kinetic 4574.80530 4531.10833 4503.02077 -3.07285 17.72495 2.98392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 1.4786516 -24.5709288 -20.5391524 0.6045779 2.7248616 -2.3469358
in kB 1.1263735 -18.7170818 -15.6458471 0.4605416 2.0756829 -1.7877952
external PRESSURE = -11.0788518 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.623E+03 0.501E+02 -.495E+02 -.644E+03 -.563E+02 0.236E+02 0.210E+02 0.625E+01 -.363E-02 0.106E+00 -.801E-02
0.261E+02 0.625E+03 -.498E+02 -.499E+02 -.646E+03 0.563E+02 0.238E+02 0.210E+02 -.649E+01 -.392E-02 0.984E-01 0.409E-02
-.425E+02 -.451E+03 0.653E+01 0.645E+02 0.473E+03 -.133E+02 -.219E+02 -.214E+02 0.678E+01 0.150E-01 -.119E+00 -.681E-01
-.299E+01 -.199E+03 -.156E+02 0.107E+01 0.192E+03 -.127E+01 0.195E+01 0.640E+01 0.170E+02 -.120E+00 0.285E-01 -.107E+00
0.261E+02 0.625E+03 0.507E+02 -.499E+02 -.646E+03 -.571E+02 0.238E+02 0.210E+02 0.643E+01 -.247E-02 0.987E-01 -.262E-03
0.260E+02 0.621E+03 -.504E+02 -.497E+02 -.642E+03 0.564E+02 0.237E+02 0.207E+02 -.595E+01 -.436E-02 0.104E+00 0.143E-02
0.404E+02 -.863E+02 0.306E+02 -.454E+02 0.872E+02 -.351E+02 0.508E+01 -.949E+00 0.445E+01 -.304E-02 -.167E-01 -.311E-02
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.817E+00 -.467E+01 0.256E-02 0.161E-01 0.181E-02
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.868E+00 0.470E+01 0.285E-02 0.145E-01 -.217E-02
0.407E+02 -.847E+02 -.289E+02 -.457E+02 0.857E+02 0.333E+02 0.505E+01 -.101E+01 -.441E+01 0.159E-01 -.193E-01 -.150E-01
0.296E+02 -.119E+03 0.564E+01 -.312E+02 0.121E+03 -.716E+01 0.267E+01 -.469E+01 0.308E+01 0.195E-01 -.430E-01 0.331E-02
-.415E+02 0.110E+03 -.310E+02 0.468E+02 -.111E+03 0.357E+02 -.529E+01 0.862E+00 -.470E+01 0.332E-02 0.146E-01 0.318E-02
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.527E+01 0.876E+00 0.465E+01 0.242E-02 0.162E-01 -.209E-02
-.343E+02 -.117E+03 0.212E+02 0.398E+02 0.123E+03 -.214E+02 -.549E+01 -.591E+01 -.262E-04 -.735E-02 -.157E-01 0.270E-02
0.374E+02 -.830E+02 0.283E+02 -.426E+02 0.840E+02 -.326E+02 0.514E+01 -.954E+00 0.430E+01 -.399E-02 -.151E-01 -.174E-02
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.827E+00 -.468E+01 0.293E-02 0.162E-01 0.210E-02
-.416E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.358E+02 -.529E+01 0.869E+00 0.470E+01 0.363E-02 0.145E-01 -.270E-02
0.338E+02 -.841E+02 -.330E+02 -.388E+02 0.850E+02 0.375E+02 0.497E+01 -.911E+00 -.444E+01 0.151E-01 -.185E-01 -.171E-01
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.860E+00 -.470E+01 0.325E-02 0.146E-01 0.311E-02
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.840E+00 0.466E+01 0.145E-02 0.161E-01 -.165E-02
0.110E+02 -.875E+02 -.155E+02 -.116E+02 0.893E+02 0.160E+02 -.276E+00 0.232E+01 0.551E+00 0.800E-01 -.419E+00 -.120E+00
0.308E+02 -.474E+03 -.703E+02 -.382E+02 0.483E+03 0.769E+02 0.769E+01 -.912E+01 -.687E+01 0.298E+00 -.532E+00 -.362E+00
-.223E+03 -.767E+03 -.719E+02 0.268E+03 0.783E+03 0.647E+02 -.444E+02 -.151E+02 0.725E+01 -.258E+00 -.309E+00 -.182E+00
0.369E+02 -.761E+03 0.364E+03 -.378E+02 0.782E+03 -.407E+03 0.952E+00 -.220E+02 0.428E+02 0.217E+00 -.203E+00 0.237E+00
0.532E+02 -.788E+03 -.336E+03 -.659E+02 0.806E+03 0.381E+03 0.126E+02 -.176E+02 -.447E+02 -.119E-01 -.441E+00 -.224E+00
0.215E+03 -.740E+03 0.763E+01 -.255E+03 0.753E+03 0.315E+01 0.384E+02 -.125E+02 -.103E+02 0.240E+00 -.302E+00 0.863E-02
0.586E+02 -.847E+03 -.953E+02 -.614E+02 0.878E+03 0.996E+02 0.284E+01 -.336E+02 -.423E+01 0.108E+00 -.429E+00 -.175E+00
-.197E+03 -.844E+03 0.259E+03 0.204E+03 0.857E+03 -.268E+03 -.612E+01 -.126E+02 0.903E+01 0.697E-01 -.118E+01 -.655E-01
-----------------------------------------------------------------------------------------------
-.100E+03 0.382E+02 0.348E+02 -.568E-13 0.273E-11 -.568E-13 0.994E+02 -.360E+02 -.336E+02 0.926E+00 -.219E+01 -.105E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50355 7.78448 0.68164 -0.000127 -0.002194 0.001295
6.50744 9.75613 4.81671 0.002691 -0.006941 0.017038
0.75529 7.78052 2.08863 0.002654 -0.006421 0.001306
0.75774 9.70713 3.44423 -0.008375 0.005128 -0.018523
6.56926 13.71537 4.73002 0.021584 0.128504 0.092443
0.78985 13.60953 3.32385 -0.014875 0.045551 -0.053761
6.49726 11.61512 0.71521 -0.030808 0.019569 0.015478
6.47562 5.81190 4.79101 0.001877 0.002765 -0.003357
0.75999 11.60950 2.08540 0.005691 -0.002102 -0.015361
0.72746 5.79359 3.40258 0.001169 -0.004051 0.002559
2.60397 16.61770 5.67448 -0.241610 0.832390 -1.168019
6.50580 7.79680 6.11977 0.004395 0.000021 -0.002032
6.50800 9.72402 10.17575 -0.000340 0.010350 0.023394
0.75694 7.81522 7.52106 0.000755 -0.004143 0.015071
0.76518 9.79894 8.80660 -0.002849 -0.023051 -0.027539
6.52413 13.60176 10.29047 -0.155680 -0.000299 0.029225
0.76803 13.66665 8.93350 -0.107870 0.095223 0.160588
6.51891 11.75513 6.08539 -0.002162 -0.026485 0.021122
6.47570 5.79261 10.21542 0.005661 -0.001635 -0.004738
0.76657 11.78422 7.49448 -0.029857 -0.175274 -0.061471
0.72908 5.81803 8.83241 0.005672 0.001029 -0.003597
2.67153 7.78443 0.68278 0.003387 -0.002573 -0.000638
2.67789 9.74343 4.80993 -0.003462 0.001684 0.003706
4.58807 7.78681 2.08767 0.000835 0.004061 0.007747
4.59509 9.71506 3.44374 0.005560 0.012714 -0.002680
2.69946 13.64399 4.69501 0.000960 0.303519 0.129063
4.64357 13.67465 3.36916 0.047645 -0.055735 -0.144539
2.69492 11.61039 0.73055 0.029532 0.032785 0.012899
2.64319 5.80521 4.78979 0.006164 0.000541 -0.011976
4.60423 11.64904 2.13211 -0.004494 -0.062128 -0.023167
4.55966 5.79895 3.40271 0.005181 -0.001137 0.007560
2.67001 7.78880 6.11897 0.000027 0.006575 0.003400
2.68257 9.72559 10.18013 -0.002192 0.010046 0.026496
4.58759 7.80317 7.51385 0.004570 -0.002251 0.001312
4.59489 9.77790 8.80242 -0.003633 -0.001139 -0.009852
2.68818 13.59454 10.31042 0.012479 0.002440 0.004578
4.59006 13.67755 8.91088 -0.044803 0.110313 0.083296
2.68489 11.72913 6.09226 0.003138 -0.007779 0.067926
2.64432 5.79271 10.21669 0.002795 -0.002919 -0.004114
4.60242 11.76059 7.49283 0.007068 0.023947 -0.011063
4.55958 5.81179 8.83141 0.003854 -0.002019 0.002380
4.61622 16.71665 8.05236 0.016179 0.086579 -0.118342
2.62520 14.99228 5.68943 0.603821 -0.294565 -0.455277
0.86199 14.93336 2.28240 -0.016466 -0.040081 0.069885
2.55988 4.50522 5.86197 0.006172 0.011319 0.005708
0.64256 4.48510 2.34091 0.003392 0.001288 -0.010810
2.77592 14.92240 0.50405 0.040279 -0.067456 -0.066997
0.90902 15.14716 8.29771 -0.751763 2.671472 -1.618980
2.55946 4.48783 0.44511 0.003431 0.000163 0.008354
0.64527 4.53371 7.74221 0.001702 -0.003894 -0.010270
6.57358 15.03598 5.73885 -0.060297 -0.048072 -0.030091
4.71997 14.94558 2.26611 -0.078404 -0.000411 0.194269
6.39043 4.51437 5.86597 0.004450 0.005737 0.005661
4.47668 4.49119 2.33966 0.004684 0.008104 -0.007289
6.60590 14.93637 0.47802 0.083194 -0.053809 -0.093308
4.54292 15.09601 8.04289 -0.081766 -0.343185 0.078988
6.39193 4.48799 0.44411 0.002713 0.002792 0.009451
4.47522 4.52447 7.74487 0.002946 -0.000116 -0.010261
0.09506 15.03781 1.63127 0.000745 -0.015375 0.003227
7.15075 4.43078 6.51837 -0.001870 -0.002665 -0.005322
1.40107 4.39525 1.68896 -0.002440 -0.003181 0.004180
2.00979 15.03568 1.15510 -0.008709 -0.001570 -0.019352
0.42452 15.91583 7.76556 1.049610 -2.408598 1.570667
7.14989 4.39885 1.09710 -0.002913 -0.004753 -0.007578
1.40703 4.44159 7.09264 -0.002518 -0.004478 0.004236
7.25934 15.73616 5.71782 -0.070792 -0.073495 -0.206732
3.93753 15.05171 1.63182 -0.004609 -0.023585 0.006282
3.31894 4.42067 6.51529 0.000101 -0.002879 -0.006420
5.23486 4.40105 1.68712 -0.004217 -0.002219 0.006768
5.84534 15.03614 1.13912 -0.034470 0.002618 -0.000894
3.31830 4.39894 1.09689 -0.004067 -0.002781 -0.004918
5.23632 4.43735 7.09366 -0.000567 -0.006108 0.003449
3.42112 18.82958 7.00170 -0.759000 3.719234 0.896639
3.55122 17.39174 6.86697 0.611240 0.214396 -0.632835
6.12186 17.13522 7.81553 0.520243 0.205734 -0.125939
2.57042 17.25318 4.19006 0.244288 -0.870857 0.536199
4.21645 17.23813 9.49400 -0.127813 0.081965 0.133903
1.09091 16.88295 6.10108 -1.375500 0.294059 0.515775
3.30199 19.95915 7.19822 0.136992 -3.139299 -0.120427
4.31736 18.43498 5.52792 0.519792 -1.150908 0.334949
-----------------------------------------------------------------------------------
total drift: 0.048664 -0.010427 0.077306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.7711802222 eV
energy without entropy= -443.7865045473 energy(sigma->0) = -443.77628833
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.711
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.922 0.162 1.787
6 0.708 0.930 0.151 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.060 1.724
10 0.706 0.917 0.149 1.772
11 0.628 0.947 0.479 2.055
12 0.725 0.927 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.923 0.057 1.705
15 0.723 0.920 0.060 1.703
16 0.711 0.925 0.151 1.787
17 0.704 0.927 0.187 1.818
18 0.725 0.921 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.726 0.922 0.056 1.703
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.913 0.155 1.775
27 0.709 0.922 0.151 1.781
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.934 0.058 1.719
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.924 0.151 1.785
37 0.705 0.906 0.158 1.769
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.149 1.771
42 0.627 0.964 0.500 2.091
43 1.240 2.960 0.006 4.206
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.933 0.009 4.188
48 1.231 2.941 0.006 4.178
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.243 2.943 0.009 4.195
52 1.246 2.936 0.009 4.191
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.931 0.009 4.187
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 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.123 0.004 0.000 0.128
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.105 0.004 0.000 0.109
74 1.010 2.049 0.009 3.067
75 1.473 3.759 0.006 5.238
76 1.476 3.738 0.006 5.220
77 1.475 3.751 0.006 5.232
78 1.471 3.773 0.005 5.249
79 1.474 3.723 0.003 5.200
80 1.501 3.571 0.002 5.074
--------------------------------------------------
tot 61.77 110.33 5.02 177.11
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 851.340
User time (sec): 849.464
System time (sec): 1.876
Elapsed time (sec): 851.459
Maximum memory used (kb): 1576364.
Average memory used (kb): N/A
Minor page faults: 182901
Major page faults: 0
Voluntary context switches: 8869