./iterations/neb0_image09_iter10_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 10:10:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.656 0.520- 76 1.63 43 1.70 74 1.73 78 1.73 80 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.41
17 0.104 0.543 0.821- 48 1.61 20 2.39 16 2.39 36 2.40
18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 17 2.39 15 2.39
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.062- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.436- 43 1.64 6 2.36 38 2.37 27 2.37
27 0.606 0.543 0.314- 52 1.68 26 2.37 5 2.38 30 2.40
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.39 16 2.41
38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.663 0.742- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.320 0.590 0.530- 26 1.64 11 1.70
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.781- 63 1.01 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.541- 66 0.99 5 1.64
52 0.618 0.591 0.208- 67 1.01 27 1.68
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.108 0.627 0.706- 48 1.01
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.954 0.622 0.537- 51 0.99
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.753 0.647- 79 0.94
74 0.453 0.688 0.638- 42 1.68 11 1.73
75 0.790 0.681 0.722- 42 1.59
76 0.271 0.683 0.394- 11 1.63
77 0.540 0.680 0.878- 42 1.60
78 0.141 0.663 0.587- 11 1.73
79 0.437 0.790 0.662- 73 0.94
80 0.551 0.658 0.453- 11 1.74
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)
0.849587720 0.308095120 0.062289570
0.850291220 0.385398910 0.444215110
0.099524610 0.307751450 0.192302760
0.099792030 0.383671210 0.317596080
0.860712020 0.543160950 0.439627990
0.102974450 0.537724340 0.304528010
0.846756560 0.459292200 0.066784460
0.845985600 0.230154420 0.442250380
0.099280380 0.458699960 0.191859840
0.095698050 0.229351550 0.313597930
0.344750060 0.656255740 0.520283410
0.850350490 0.308392230 0.565141950
0.849392730 0.384874930 0.938934270
0.099896520 0.309801860 0.694892970
0.100837360 0.388513690 0.813238430
0.852883220 0.537739580 0.950788950
0.104433770 0.542543160 0.820840730
0.851561220 0.464512410 0.560007840
0.845977700 0.229393150 0.942472280
0.101483580 0.466706440 0.690200040
0.096157690 0.230642630 0.814930400
0.349708810 0.308135220 0.062458450
0.350414970 0.384649350 0.443345420
0.599738940 0.308372940 0.192332760
0.600821960 0.384406280 0.317844450
0.348860820 0.539832860 0.435591150
0.606487380 0.543323500 0.314224150
0.354665570 0.459019910 0.069258930
0.345496540 0.229744260 0.442139450
0.602305090 0.462065550 0.200992140
0.595803250 0.229927050 0.313894020
0.349070390 0.307881970 0.564881600
0.351702750 0.385028240 0.939595000
0.599560650 0.308843640 0.693499720
0.600455760 0.387023370 0.811860490
0.354534660 0.537223970 0.953683540
0.601155060 0.541735840 0.818439820
0.351605290 0.463076200 0.560406710
0.346207950 0.229425870 0.942658380
0.601601410 0.465122510 0.690367100
0.595993420 0.230139840 0.814614980
0.593256470 0.662641680 0.741855620
0.320286850 0.589534410 0.530381750
0.113228460 0.589658370 0.208246620
0.334855110 0.178107650 0.540202090
0.084581240 0.177586760 0.215939020
0.363695910 0.589687200 0.046736220
0.109417670 0.603858280 0.781176960
0.334920120 0.177935530 0.041046850
0.085110690 0.180136350 0.713807030
0.874586600 0.591083010 0.541095110
0.618067490 0.591367570 0.208009350
0.834583820 0.178669840 0.540703330
0.585061980 0.178268810 0.215905950
0.861989170 0.590329970 0.043558260
0.595549610 0.597211900 0.742723750
0.834902940 0.177905890 0.040866190
0.584776420 0.179359860 0.714257280
0.013176220 0.594466720 0.148566050
0.933728000 0.175398080 0.600905300
0.183553220 0.174041440 0.155811870
0.263426030 0.594241710 0.107153150
0.108347440 0.627445090 0.705736850
0.933873640 0.174254670 0.100990050
0.184602430 0.176251040 0.654042420
0.954349670 0.621609670 0.536770910
0.515450430 0.595876730 0.150289400
0.433801170 0.174772420 0.600508380
0.684049060 0.174618150 0.155811260
0.763322450 0.594369250 0.105734870
0.433931100 0.174419560 0.101165720
0.684089160 0.175822670 0.654228860
0.441604600 0.752982420 0.646822980
0.453169810 0.688115640 0.638296140
0.789832870 0.680887780 0.721799170
0.270618580 0.682781860 0.394170600
0.539688650 0.680231830 0.878046440
0.140512140 0.662832990 0.587467340
0.436810410 0.789633220 0.661903370
0.550717410 0.658383980 0.452647160
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)
0.84958772 0.30809512 0.06228957
0.85029122 0.38539891 0.44421511
0.09952461 0.30775145 0.19230276
0.09979203 0.38367121 0.31759608
0.86071202 0.54316095 0.43962799
0.10297445 0.53772434 0.30452801
0.84675656 0.45929220 0.06678446
0.84598560 0.23015442 0.44225038
0.09928038 0.45869996 0.19185984
0.09569805 0.22935155 0.31359793
0.34475006 0.65625574 0.52028341
0.85035049 0.30839223 0.56514195
0.84939273 0.38487493 0.93893427
0.09989652 0.30980186 0.69489297
0.10083736 0.38851369 0.81323843
0.85288322 0.53773958 0.95078895
0.10443377 0.54254316 0.82084073
0.85156122 0.46451241 0.56000784
0.84597770 0.22939315 0.94247228
0.10148358 0.46670644 0.69020004
0.09615769 0.23064263 0.81493040
0.34970881 0.30813522 0.06245845
0.35041497 0.38464935 0.44334542
0.59973894 0.30837294 0.19233276
0.60082196 0.38440628 0.31784445
0.34886082 0.53983286 0.43559115
0.60648738 0.54332350 0.31422415
0.35466557 0.45901991 0.06925893
0.34549654 0.22974426 0.44213945
0.60230509 0.46206555 0.20099214
0.59580325 0.22992705 0.31389402
0.34907039 0.30788197 0.56488160
0.35170275 0.38502824 0.93959500
0.59956065 0.30884364 0.69349972
0.60045576 0.38702337 0.81186049
0.35453466 0.53722397 0.95368354
0.60115506 0.54173584 0.81843982
0.35160529 0.46307620 0.56040671
0.34620795 0.22942587 0.94265838
0.60160141 0.46512251 0.69036710
0.59599342 0.23013984 0.81461498
0.59325647 0.66264168 0.74185562
0.32028685 0.58953441 0.53038175
0.11322846 0.58965837 0.20824662
0.33485511 0.17810765 0.54020209
0.08458124 0.17758676 0.21593902
0.36369591 0.58968720 0.04673622
0.10941767 0.60385828 0.78117696
0.33492012 0.17793553 0.04104685
0.08511069 0.18013635 0.71380703
0.87458660 0.59108301 0.54109511
0.61806749 0.59136757 0.20800935
0.83458382 0.17866984 0.54070333
0.58506198 0.17826881 0.21590595
0.86198917 0.59032997 0.04355826
0.59554961 0.59721190 0.74272375
0.83490294 0.17790589 0.04086619
0.58477642 0.17935986 0.71425728
0.01317622 0.59446672 0.14856605
0.93372800 0.17539808 0.60090530
0.18355322 0.17404144 0.15581187
0.26342603 0.59424171 0.10715315
0.10834744 0.62744509 0.70573685
0.93387364 0.17425467 0.10099005
0.18460243 0.17625104 0.65404242
0.95434967 0.62160967 0.53677091
0.51545043 0.59587673 0.15028940
0.43380117 0.17477242 0.60050838
0.68404906 0.17461815 0.15581126
0.76332245 0.59436925 0.10573487
0.43393110 0.17441956 0.10116572
0.68408916 0.17582267 0.65422886
0.44160460 0.75298242 0.64682298
0.45316981 0.68811564 0.63829614
0.78983287 0.68088778 0.72179917
0.27061858 0.68278186 0.39417060
0.53968865 0.68023183 0.87804644
0.14051214 0.66283299 0.58746734
0.43681041 0.78963322 0.66190337
0.55071741 0.65838398 0.45264716
position of ions in cartesian coordinates (Angst):
6.51047566 7.80287863 0.67504827
6.51586665 9.76068987 4.81407464
0.76266704 7.79417477 2.08403501
0.76471631 9.71693380 3.44187129
6.59572228 13.75620285 4.76436283
0.78910351 13.61851418 3.30024922
6.48878019 11.63212612 0.72376056
6.48287225 5.82893687 4.79278235
0.76079548 11.61712693 2.07923497
0.73334373 5.80860323 3.39854230
2.64185418 16.62046412 5.63844659
6.51632084 7.81040330 6.12459025
6.50898143 9.74741945 10.17547481
0.76551702 7.84610387 7.53073579
0.77272677 9.83957542 8.81327631
6.53572940 13.61890015 10.30394706
0.80028642 13.74055658 8.89566441
6.52559878 11.76433420 6.06895056
6.48281171 5.80965680 10.21381714
0.77767882 11.81990064 7.47987729
0.73686599 5.84130138 8.83161263
2.67985358 7.80389421 0.67687846
2.68526496 9.74170637 4.80464959
4.59585947 7.80991475 2.08436013
4.60415876 9.73555033 3.44456294
2.67335535 13.67191498 4.72061455
4.64757344 13.76031963 3.40532881
2.71783773 11.62523004 0.75057703
2.64757454 5.81854908 4.79158018
4.61552414 11.70236453 2.17820408
4.56569989 5.82317845 3.40175111
2.67496131 7.79748035 6.12176877
2.69513334 9.75130221 10.18263531
4.59449322 7.82183580 7.51563678
4.60135253 9.80183127 8.79834321
2.71683455 13.60584171 10.33531648
4.60671134 13.72011023 8.86964512
2.69438650 11.72796046 6.07327322
2.65302614 5.81048547 10.21583396
4.61013176 11.77978571 7.48168776
4.56715718 5.82856762 8.82819434
4.54618366 16.78219572 8.03968224
2.45439016 14.93066637 5.74788492
0.86768101 14.93380581 2.25682277
2.56602819 4.51078997 5.85431050
0.64815450 4.49759780 2.34018730
2.78703813 14.93453596 0.50649257
0.83847855 15.29343557 8.46581782
2.56652637 4.50643082 0.44483539
0.65221173 4.56216923 7.73571237
6.70204457 14.96988653 5.86398839
4.73631298 14.97709335 2.25425141
6.39549927 4.52502810 5.85974257
4.48338846 4.51487154 2.33982892
6.60550921 14.95081489 0.47205219
4.56375622 15.12510802 8.04909039
6.39794472 4.50568015 0.44287753
4.48120018 4.54250369 7.74059185
0.10097069 15.05558304 1.61004891
7.15525104 4.44216685 6.51216697
1.40658668 4.40780832 1.68857375
2.01866001 15.04988440 1.16124655
0.83027727 15.89079984 7.64825374
7.15636709 4.41320862 1.09445543
1.41462688 4.46376909 7.08802776
7.31327696 15.74301082 5.81712591
3.94994819 15.09129324 1.62872530
3.32426175 4.42632126 6.50786545
5.24193635 4.42241419 1.68856714
5.84941627 15.05311450 1.14587628
3.32525741 4.41738466 1.09635921
5.24224364 4.45292010 7.09004826
3.38406021 19.07018337 7.00978881
3.47268557 17.42735432 6.91738123
6.05256827 17.24430009 7.82232527
2.07377724 17.29226994 4.27172928
4.13568809 17.22768737 9.51561756
1.07675858 16.78704087 6.36653631
3.34732185 19.99840886 7.17321892
4.22020258 16.67436435 4.90545496
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2365
Maximum index for augmentation-charges 4214 (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) : 0.2098040E+04 (-0.1161214E+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 = 24247.16771648
-Hartree energ DENC = -38420.72317099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35752783
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00057221
eigenvalues EBANDS = -538.85025750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.03974092 eV
energy without entropy = 2098.03916871 energy(sigma->0) = 2098.03955018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240143E+04 (-0.2150660E+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 = 24247.16771648
-Hartree energ DENC = -38420.72317099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35752783
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02107225
eigenvalues EBANDS = -2779.01388191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.10338345 eV
energy without entropy = -142.12445570 energy(sigma->0) = -142.11040753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3240014E+03 (-0.3206065E+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 = 24247.16771648
-Hartree energ DENC = -38420.72317099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35752783
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01460431
eigenvalues EBANDS = -3102.97959403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.10477213 eV
energy without entropy = -466.09016782 energy(sigma->0) = -466.09990403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1286450E+02 (-0.1281457E+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 = 24247.16771648
-Hartree energ DENC = -38420.72317099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35752783
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01538195
eigenvalues EBANDS = -3115.84331547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.96927121 eV
energy without entropy = -478.95388926 energy(sigma->0) = -478.96414389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4476658E+00 (-0.4474342E+00)
number of electron 325.9999941 magnetization
augmentation part 12.2097539 magnetization
Broyden mixing:
rms(total) = 0.42716E+01 rms(broyden)= 0.42683E+01
rms(prec ) = 0.44563E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38420.72317099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.35752783
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01540836
eigenvalues EBANDS = -3116.29095486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.41693701 eV
energy without entropy = -479.40152865 energy(sigma->0) = -479.41180089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3210044E+02 (-0.1433323E+02)
number of electron 325.9999951 magnetization
augmentation part 9.4398544 magnetization
Broyden mixing:
rms(total) = 0.27037E+01 rms(broyden)= 0.27017E+01
rms(prec ) = 0.27627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9086
0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38826.17484576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59548979
PAW double counting = 19897.62838159 -19228.66135854
entropy T*S EENTRO = 0.00748642
eigenvalues EBANDS = -2698.76124253
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.31649833 eV
energy without entropy = -447.32398475 energy(sigma->0) = -447.31899380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1248778E+01 (-0.6527331E+01)
number of electron 325.9999968 magnetization
augmentation part 9.1186796 magnetization
Broyden mixing:
rms(total) = 0.13551E+01 rms(broyden)= 0.13533E+01
rms(prec ) = 0.14222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
1.2028 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38879.51352671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.58472475
PAW double counting = 26867.20492520 -26198.25951093
entropy T*S EENTRO = -0.00943588
eigenvalues EBANDS = -2650.62204355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.56527644 eV
energy without entropy = -448.55584056 energy(sigma->0) = -448.56213114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.1995295E+01 (-0.7713426E+00)
number of electron 325.9999953 magnetization
augmentation part 9.0143145 magnetization
Broyden mixing:
rms(total) = 0.99807E+00 rms(broyden)= 0.99555E+00
rms(prec ) = 0.10780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0211
1.2831 1.2831 0.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38888.72374884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.20386243
PAW double counting = 30837.47494020 -30168.16138944
entropy T*S EENTRO = 0.02158887
eigenvalues EBANDS = -2642.43482496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.56998104 eV
energy without entropy = -446.59156991 energy(sigma->0) = -446.57717733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1912839E+00 (-0.2007403E+01)
number of electron 325.9999966 magnetization
augmentation part 9.4259461 magnetization
Broyden mixing:
rms(total) = 0.55414E+00 rms(broyden)= 0.54988E+00
rms(prec ) = 0.63866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
2.2462 0.9672 0.9672 0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38904.91397193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.47303520
PAW double counting = 32886.27735259 -32216.76573745
entropy T*S EENTRO = -0.00868477
eigenvalues EBANDS = -2627.87284923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.76126490 eV
energy without entropy = -446.75258013 energy(sigma->0) = -446.75836997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.8987258E+00 (-0.9371641E-01)
number of electron 325.9999955 magnetization
augmentation part 9.1908703 magnetization
Broyden mixing:
rms(total) = 0.32976E+00 rms(broyden)= 0.32677E+00
rms(prec ) = 0.36474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
2.3003 1.0604 1.0604 0.8129 0.3813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38936.84259684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62167399
PAW double counting = 35044.77941206 -34375.52463097
entropy T*S EENTRO = -0.04133856
eigenvalues EBANDS = -2597.90464941
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86253905 eV
energy without entropy = -445.82120049 energy(sigma->0) = -445.84875953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1978675E-01 (-0.1772630E+00)
number of electron 325.9999966 magnetization
augmentation part 9.3074989 magnetization
Broyden mixing:
rms(total) = 0.31686E+00 rms(broyden)= 0.31435E+00
rms(prec ) = 0.36894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.2808 1.3968 0.9518 0.9518 0.5059 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38941.18495039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00802984
PAW double counting = 35082.82823982 -34413.52489998
entropy T*S EENTRO = -0.03321688
eigenvalues EBANDS = -2594.02511890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88232580 eV
energy without entropy = -445.84910892 energy(sigma->0) = -445.87125351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3343384E-01 (-0.1338677E+00)
number of electron 325.9999957 magnetization
augmentation part 9.1475867 magnetization
Broyden mixing:
rms(total) = 0.25588E+00 rms(broyden)= 0.25328E+00
rms(prec ) = 0.28584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
2.2338 2.2338 0.9223 0.9223 0.9399 0.5013 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38939.84296365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12589687
PAW double counting = 35017.15134961 -34347.81464161
entropy T*S EENTRO = -0.05069473
eigenvalues EBANDS = -2595.46742916
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84889196 eV
energy without entropy = -445.79819723 energy(sigma->0) = -445.83199371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.3582910E-01 (-0.1210080E+00)
number of electron 325.9999965 magnetization
augmentation part 9.3170804 magnetization
Broyden mixing:
rms(total) = 0.33088E+00 rms(broyden)= 0.32884E+00
rms(prec ) = 0.38187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.4035 2.4035 0.9141 0.9141 0.8170 0.8170 0.4473 0.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38938.67287398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97130596
PAW double counting = 34733.89416884 -34064.43125047
entropy T*S EENTRO = -0.03540433
eigenvalues EBANDS = -2596.66025778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88472106 eV
energy without entropy = -445.84931673 energy(sigma->0) = -445.87291962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.7250804E-01 (-0.4064021E-01)
number of electron 325.9999960 magnetization
augmentation part 9.2239207 magnetization
Broyden mixing:
rms(total) = 0.33185E-01 rms(broyden)= 0.26201E-01
rms(prec ) = 0.31130E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
2.5310 2.5310 1.1168 0.8727 0.8727 0.8229 0.8229 0.4279 0.2998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38937.99815114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05927225
PAW double counting = 34682.94203928 -34013.47451530
entropy T*S EENTRO = -0.07033165
eigenvalues EBANDS = -2597.32011715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81221302 eV
energy without entropy = -445.74188137 energy(sigma->0) = -445.78876914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1917473E-01 (-0.5137646E-02)
number of electron 325.9999958 magnetization
augmentation part 9.1946518 magnetization
Broyden mixing:
rms(total) = 0.13771E+00 rms(broyden)= 0.13702E+00
rms(prec ) = 0.15751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
2.5943 2.5943 1.2071 0.8859 0.8859 0.8004 0.8004 0.4738 0.4738 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38937.74899645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10088096
PAW double counting = 34657.83999274 -33988.35604181
entropy T*S EENTRO = -0.06516826
eigenvalues EBANDS = -2597.65164563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83138775 eV
energy without entropy = -445.76621949 energy(sigma->0) = -445.80966500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1074705E-01 (-0.2399953E-02)
number of electron 325.9999959 magnetization
augmentation part 9.2228521 magnetization
Broyden mixing:
rms(total) = 0.36255E-01 rms(broyden)= 0.35849E-01
rms(prec ) = 0.41148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
2.8393 2.4383 1.2893 0.9797 0.9797 0.9410 0.6944 0.6944 0.5309 0.4297
0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38937.89851932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10732507
PAW double counting = 34633.31428186 -33963.82261788
entropy T*S EENTRO = -0.07248952
eigenvalues EBANDS = -2597.49821160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82064070 eV
energy without entropy = -445.74815118 energy(sigma->0) = -445.79647752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2328567E-02 (-0.3086446E-03)
number of electron 325.9999960 magnetization
augmentation part 9.2275813 magnetization
Broyden mixing:
rms(total) = 0.13377E-01 rms(broyden)= 0.13129E-01
rms(prec ) = 0.16110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
2.8784 2.2955 2.2955 0.9276 0.9276 0.8254 0.8254 0.7188 0.7188 0.5256
0.4440 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38938.02568713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13360209
PAW double counting = 34624.73803035 -33955.24695485
entropy T*S EENTRO = -0.07344719
eigenvalues EBANDS = -2597.39810322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82296927 eV
energy without entropy = -445.74952208 energy(sigma->0) = -445.79848687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3090731E-02 (-0.1400176E-03)
number of electron 325.9999960 magnetization
augmentation part 9.2335900 magnetization
Broyden mixing:
rms(total) = 0.19662E-01 rms(broyden)= 0.19453E-01
rms(prec ) = 0.23144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
3.1852 2.3437 2.3437 0.9213 0.9213 1.0502 0.9376 0.8263 0.8263 0.5744
0.5744 0.4437 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38938.22461741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16115198
PAW double counting = 34635.95753997 -33966.47713357
entropy T*S EENTRO = -0.07447161
eigenvalues EBANDS = -2597.21812005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82606000 eV
energy without entropy = -445.75158838 energy(sigma->0) = -445.80123613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1886361E-02 (-0.5100825E-04)
number of electron 325.9999960 magnetization
augmentation part 9.2342007 magnetization
Broyden mixing:
rms(total) = 0.16632E-01 rms(broyden)= 0.16629E-01
rms(prec ) = 0.19605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
3.3065 2.3801 2.3801 1.2130 1.2130 0.9549 0.9549 0.8142 0.8142 0.7798
0.6126 0.5402 0.4437 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38937.66480807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14362161
PAW double counting = 34614.21684371 -33944.73202771
entropy T*S EENTRO = -0.07445301
eigenvalues EBANDS = -2597.76671358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82794636 eV
energy without entropy = -445.75349335 energy(sigma->0) = -445.80312869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1740252E-02 (-0.1165071E-03)
number of electron 325.9999960 magnetization
augmentation part 9.2301468 magnetization
Broyden mixing:
rms(total) = 0.83382E-02 rms(broyden)= 0.81384E-02
rms(prec ) = 0.92451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
3.9745 2.3510 2.3510 1.5878 0.9774 0.9774 1.0608 1.0608 0.8221 0.8221
0.7571 0.6346 0.5454 0.4431 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38937.26065356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13712874
PAW double counting = 34613.91244205 -33944.42823528
entropy T*S EENTRO = -0.07362007
eigenvalues EBANDS = -2598.16633918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82968661 eV
energy without entropy = -445.75606654 energy(sigma->0) = -445.80514659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1005803E-02 (-0.2734821E-04)
number of electron 325.9999960 magnetization
augmentation part 9.2308087 magnetization
Broyden mixing:
rms(total) = 0.25546E-02 rms(broyden)= 0.25477E-02
rms(prec ) = 0.29239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
4.0735 2.7708 2.2987 2.2987 1.1108 1.1108 1.0169 1.0169 0.8203 0.8203
0.8187 0.8187 0.6087 0.5469 0.4432 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38937.26353274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14618528
PAW double counting = 34618.35762072 -33948.87409982
entropy T*S EENTRO = -0.07383375
eigenvalues EBANDS = -2598.17262279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83069241 eV
energy without entropy = -445.75685866 energy(sigma->0) = -445.80608116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7564147E-03 (-0.1958619E-04)
number of electron 325.9999960 magnetization
augmentation part 9.2281801 magnetization
Broyden mixing:
rms(total) = 0.71390E-02 rms(broyden)= 0.71180E-02
rms(prec ) = 0.82781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
5.3653 2.9849 2.2402 2.2402 0.9851 0.9851 1.0488 1.0488 0.9326 0.9326
0.8453 0.8453 0.8113 0.3028 0.4431 0.6150 0.5461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38937.14751832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14710672
PAW double counting = 34627.72673192 -33958.24268365
entropy T*S EENTRO = -0.07355156
eigenvalues EBANDS = -2598.29112464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83144883 eV
energy without entropy = -445.75789727 energy(sigma->0) = -445.80693164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2993591E-03 (-0.2317742E-04)
number of electron 325.9999960 magnetization
augmentation part 9.2323841 magnetization
Broyden mixing:
rms(total) = 0.88259E-02 rms(broyden)= 0.87526E-02
rms(prec ) = 0.10070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
6.0004 3.0277 2.2230 2.1745 1.1421 1.1421 1.0108 1.0108 1.0901 1.0901
0.8160 0.8160 0.3028 0.7976 0.7976 0.4431 0.5505 0.5986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38937.08634303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14372839
PAW double counting = 34626.81686941 -33957.33288204
entropy T*S EENTRO = -0.07399852
eigenvalues EBANDS = -2598.34871309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83174819 eV
energy without entropy = -445.75774967 energy(sigma->0) = -445.80708201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1041909E-03 (-0.1020110E-04)
number of electron 325.9999960 magnetization
augmentation part 9.2299819 magnetization
Broyden mixing:
rms(total) = 0.89180E-03 rms(broyden)= 0.73179E-03
rms(prec ) = 0.87895E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
6.3204 3.1595 2.2943 2.2943 1.3792 1.3792 1.0582 1.0582 0.9619 0.9619
0.8233 0.8233 0.3028 0.9163 0.7991 0.7991 0.4431 0.5508 0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38937.00543083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14250015
PAW double counting = 34624.87650969 -33955.39290439
entropy T*S EENTRO = -0.07387293
eigenvalues EBANDS = -2598.42824475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83185238 eV
energy without entropy = -445.75797944 energy(sigma->0) = -445.80722807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1118619E-03 (-0.2172752E-05)
number of electron 325.9999960 magnetization
augmentation part 9.2302923 magnetization
Broyden mixing:
rms(total) = 0.76116E-03 rms(broyden)= 0.75651E-03
rms(prec ) = 0.83172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
6.8433 3.1822 2.3336 1.9736 1.9736 1.1350 1.1350 1.1759 1.1759 0.9973
0.9973 0.8217 0.8217 0.3028 0.4431 0.7948 0.7948 0.5510 0.5981 0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38936.94441375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13984769
PAW double counting = 34624.44953589 -33954.96472752
entropy T*S EENTRO = -0.07385233
eigenvalues EBANDS = -2598.48794492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83196424 eV
energy without entropy = -445.75811191 energy(sigma->0) = -445.80734679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.5341920E-04 (-0.6156201E-06)
number of electron 325.9999960 magnetization
augmentation part 9.2302233 magnetization
Broyden mixing:
rms(total) = 0.72328E-03 rms(broyden)= 0.72202E-03
rms(prec ) = 0.83978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
7.3527 3.0596 2.3624 2.3624 2.2442 1.1438 1.1438 1.1890 1.1890 0.9727
0.9727 0.8247 0.8247 0.3028 0.8600 0.8600 0.4431 0.7496 0.7496 0.5510
0.5979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38936.95428772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14154815
PAW double counting = 34625.09721632 -33955.61226736
entropy T*S EENTRO = -0.07384287
eigenvalues EBANDS = -2598.47997487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83201766 eV
energy without entropy = -445.75817479 energy(sigma->0) = -445.80740337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4078397E-04 (-0.6606037E-06)
number of electron 325.9999960 magnetization
augmentation part 9.2304332 magnetization
Broyden mixing:
rms(total) = 0.72925E-03 rms(broyden)= 0.72251E-03
rms(prec ) = 0.82449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
7.5019 3.3099 2.7190 2.0722 2.0722 1.1018 1.1018 1.1960 1.1960 1.0193
1.0193 0.9812 0.9812 0.8182 0.8182 0.3028 0.4431 0.8354 0.7597 0.7597
0.5513 0.5963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38936.95317332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14224376
PAW double counting = 34624.66035400 -33955.17537537
entropy T*S EENTRO = -0.07387643
eigenvalues EBANDS = -2598.48182177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83205844 eV
energy without entropy = -445.75818201 energy(sigma->0) = -445.80743297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1831736E-04 (-0.1918315E-06)
number of electron 325.9999960 magnetization
augmentation part 9.2301390 magnetization
Broyden mixing:
rms(total) = 0.41509E-03 rms(broyden)= 0.40979E-03
rms(prec ) = 0.47922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
7.6878 3.6444 2.7557 2.2581 2.2581 1.6868 1.1777 1.1777 1.1580 1.1580
0.9642 0.9642 0.3028 0.8218 0.8218 0.9071 0.9071 0.9292 0.4431 0.7678
0.7678 0.5513 0.5962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38936.93676788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14198542
PAW double counting = 34624.59227063 -33955.10750034
entropy T*S EENTRO = -0.07384287
eigenvalues EBANDS = -2598.49781241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83207676 eV
energy without entropy = -445.75823389 energy(sigma->0) = -445.80746247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2049430E-04 (-0.3015475E-06)
number of electron 325.9999960 magnetization
augmentation part 9.2301812 magnetization
Broyden mixing:
rms(total) = 0.48600E-03 rms(broyden)= 0.48579E-03
rms(prec ) = 0.54152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
7.7543 3.8746 3.0348 2.4410 1.9124 1.6903 1.1251 1.1251 1.2222 1.2222
0.9929 0.9929 0.3028 0.9705 0.9705 0.8205 0.8205 0.4431 0.7920 0.7920
0.5513 0.5964 0.7915 0.7274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38936.91402787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14129466
PAW double counting = 34623.93108263 -33954.44643224
entropy T*S EENTRO = -0.07384643
eigenvalues EBANDS = -2598.51975870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83209725 eV
energy without entropy = -445.75825083 energy(sigma->0) = -445.80748178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3993340E-05 (-0.5942935E-07)
number of electron 325.9999960 magnetization
augmentation part 9.2301812 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24247.16771648
-Hartree energ DENC = -38936.91475610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14160281
PAW double counting = 34624.04644221 -33954.56165256
entropy T*S EENTRO = -0.07385998
eigenvalues EBANDS = -2598.51946831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83210125 eV
energy without entropy = -445.75824127 energy(sigma->0) = -445.80748126
--------------------------------------------------------------------------------------------------------
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 -89.9006 2 -89.9031 3 -89.8954 4 -89.8881 5 -90.0077
6 -90.0057 7 -89.7712 8 -90.2490 9 -89.7609 10 -90.2412
11 -89.8646 12 -89.8690 13 -89.9088 14 -89.9020 15 -89.9943
16 -90.2034 17 -90.1767 18 -89.8823 19 -90.2320 20 -89.9414
21 -90.2477 22 -89.9013 23 -89.9039 24 -89.9014 25 -89.8723
26 -89.9717 27 -90.1177 28 -89.7743 29 -90.2487 30 -89.8013
31 -90.2461 32 -89.8666 33 -89.9184 34 -89.8817 35 -89.9518
36 -90.1874 37 -90.3147 38 -89.8842 39 -90.2329 40 -89.9472
41 -90.2444 42 -90.0684 43 -76.1661 44 -76.8004 45 -77.0199
46 -77.0222 47 -76.7733 48 -76.2421 49 -77.0248 50 -77.0302
51 -76.3195 52 -76.7981 53 -77.0168 54 -77.0240 55 -76.7923
56 -76.5869 57 -77.0255 58 -77.0188 59 -39.9897 60 -40.3349
61 -40.3614 62 -39.8706 63 -39.3771 64 -40.3580 65 -40.3341
66 -39.9386 67 -39.9508 68 -40.3425 69 -40.3592 70 -39.8608
71 -40.3604 72 -40.3278 73 -38.1037 74 -68.0435 75 -80.3386
76 -79.4061 77 -80.3079 78 -80.0469 79 -77.9708 80 -79.1922
E-fermi : -0.9309 XC(G=0): -5.5257 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7704 2.00000
2 -24.2688 2.00000
3 -24.2494 2.00000
4 -23.5454 2.00000
5 -22.8170 2.00000
6 -22.4163 2.00000
7 -21.7618 2.00000
8 -21.7186 2.00000
9 -21.6342 2.00000
10 -21.2336 2.00000
11 -21.2324 2.00000
12 -21.2304 2.00000
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14 -21.0465 2.00000
15 -20.9980 2.00000
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17 -20.7345 2.00000
18 -20.6147 2.00000
19 -20.5451 2.00000
20 -20.4391 2.00000
21 -20.3050 2.00000
22 -20.1293 2.00000
23 -14.9767 2.00000
24 -12.4088 2.00000
25 -11.7171 2.00000
26 -11.4066 2.00000
27 -11.3367 2.00000
28 -10.9832 2.00000
29 -10.9187 2.00000
30 -10.7833 2.00000
31 -10.6088 2.00000
32 -10.4574 2.00000
33 -10.4494 2.00000
34 -10.3418 2.00000
35 -10.3281 2.00000
36 -10.2285 2.00000
37 -10.1508 2.00000
38 -10.0977 2.00000
39 -10.0888 2.00000
40 -10.0344 2.00000
41 -9.7192 2.00000
42 -9.6880 2.00000
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44 -9.6081 2.00000
45 -9.5304 2.00000
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48 -9.2112 2.00000
49 -9.0766 2.00000
50 -8.8776 2.00000
51 -8.8615 2.00000
52 -8.7186 2.00000
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55 -8.3400 2.00000
56 -8.1295 2.00000
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62 -7.6265 2.00000
63 -7.5156 2.00000
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65 -7.1660 2.00000
66 -7.0581 2.00000
67 -7.0084 2.00000
68 -6.9574 2.00000
69 -6.8992 2.00000
70 -6.8943 2.00000
71 -6.8084 2.00000
72 -6.6893 2.00000
73 -6.6339 2.00000
74 -6.5433 2.00000
75 -6.4375 2.00000
76 -6.3160 2.00000
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78 -6.2832 2.00000
79 -6.1796 2.00000
80 -6.0699 2.00000
81 -5.8828 2.00000
82 -5.8574 2.00000
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84 -5.7465 2.00000
85 -5.6318 2.00000
86 -5.6157 2.00000
87 -5.5659 2.00000
88 -5.5363 2.00000
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91 -5.1898 2.00000
92 -5.0944 2.00000
93 -5.0846 2.00000
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95 -5.0436 2.00000
96 -5.0346 2.00000
97 -4.9520 2.00000
98 -4.8546 2.00000
99 -4.8070 2.00000
100 -4.7791 2.00000
101 -4.7709 2.00000
102 -4.7328 2.00000
103 -4.7013 2.00000
104 -4.6770 2.00000
105 -4.6556 2.00000
106 -4.6101 2.00000
107 -4.5962 2.00000
108 -4.5147 2.00000
109 -4.4820 2.00000
110 -4.4756 2.00000
111 -4.4127 2.00000
112 -4.3168 2.00000
113 -4.2912 2.00000
114 -4.2246 2.00000
115 -4.1826 2.00000
116 -4.1732 2.00000
117 -4.1452 2.00000
118 -4.1346 2.00000
119 -4.0584 2.00000
120 -3.9879 2.00000
121 -3.9504 2.00000
122 -3.8649 2.00000
123 -3.8103 2.00000
124 -3.7794 2.00000
125 -3.7053 2.00000
126 -3.6989 2.00000
127 -3.6258 2.00000
128 -3.5982 2.00000
129 -3.5369 2.00000
130 -3.5221 2.00000
131 -3.5117 2.00000
132 -3.4634 2.00000
133 -3.4461 2.00000
134 -3.3490 2.00000
135 -3.2282 2.00000
136 -3.1947 2.00000
137 -2.8793 2.00000
138 -2.6706 2.00000
139 -2.6520 2.00000
140 -2.5900 2.00000
141 -2.4746 2.00000
142 -2.4031 2.00000
143 -2.3813 2.00000
144 -2.3433 2.00000
145 -2.3412 2.00000
146 -2.2905 2.00000
147 -2.2749 2.00000
148 -2.2632 2.00000
149 -2.2300 2.00000
150 -2.1763 2.00000
151 -2.1720 2.00000
152 -2.1219 2.00000
153 -2.0760 2.00000
154 -2.0113 2.00000
155 -1.9978 2.00000
156 -1.9018 2.00000
157 -1.8474 2.00000
158 -1.7730 2.00000
159 -1.6412 2.00001
160 -1.4927 2.00052
161 -1.0943 1.98844
162 -0.9708 1.33017
163 -0.9440 1.11013
164 -0.6382 -0.05849
165 0.2606 -0.00000
166 0.5822 -0.00000
167 0.5911 -0.00000
168 0.6529 -0.00000
169 0.6570 -0.00000
170 0.6647 -0.00000
171 0.8326 -0.00000
172 0.8749 -0.00000
173 0.9200 -0.00000
174 0.9349 -0.00000
175 1.0481 -0.00000
176 1.1306 -0.00000
177 1.1896 -0.00000
178 1.3171 -0.00000
179 1.5543 -0.00000
180 1.5708 -0.00000
181 1.6630 -0.00000
182 1.6778 -0.00000
183 2.0088 -0.00000
184 2.0271 -0.00000
185 2.0881 -0.00000
186 2.1675 -0.00000
187 2.2041 -0.00000
188 2.2591 -0.00000
189 2.3460 -0.00000
190 2.3827 -0.00000
191 2.4222 -0.00000
192 2.4358 -0.00000
193 2.4783 -0.00000
194 2.5118 -0.00000
195 2.5737 -0.00000
196 2.7359 -0.00000
197 2.7567 -0.00000
198 2.8150 -0.00000
199 2.9512 -0.00000
200 3.0260 -0.00000
201 3.1181 -0.00000
202 3.1256 -0.00000
203 3.1480 -0.00000
204 3.1844 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7691 2.00000
2 -24.2683 2.00000
3 -24.2494 2.00000
4 -23.5457 2.00000
5 -22.8157 2.00000
6 -22.4153 2.00000
7 -21.6058 2.00000
8 -21.6030 2.00000
9 -21.5724 2.00000
10 -21.5700 2.00000
11 -21.4636 2.00000
12 -21.4452 2.00000
13 -20.9149 2.00000
14 -20.9127 2.00000
15 -20.8756 2.00000
16 -20.8728 2.00000
17 -20.6207 2.00000
18 -20.6100 2.00000
19 -20.5911 2.00000
20 -20.5392 2.00000
21 -20.3094 2.00000
22 -20.1294 2.00000
23 -14.9756 2.00000
24 -11.8779 2.00000
25 -11.8761 2.00000
26 -11.2392 2.00000
27 -11.2267 2.00000
28 -10.9976 2.00000
29 -10.9888 2.00000
30 -10.8733 2.00000
31 -10.8677 2.00000
32 -10.7047 2.00000
33 -10.6768 2.00000
34 -10.5625 2.00000
35 -10.5284 2.00000
36 -10.3461 2.00000
37 -10.3408 2.00000
38 -10.3138 2.00000
39 -10.2988 2.00000
40 -9.7525 2.00000
41 -9.7287 2.00000
42 -9.6321 2.00000
43 -9.6137 2.00000
44 -9.5740 2.00000
45 -9.4486 2.00000
46 -9.4427 2.00000
47 -9.4227 2.00000
48 -9.3220 2.00000
49 -9.2373 2.00000
50 -8.7212 2.00000
51 -8.6779 2.00000
52 -8.5887 2.00000
53 -8.5114 2.00000
54 -8.4943 2.00000
55 -8.4115 2.00000
56 -8.2650 2.00000
57 -8.0764 2.00000
58 -7.7229 2.00000
59 -7.6580 2.00000
60 -7.5897 2.00000
61 -7.5792 2.00000
62 -7.4870 2.00000
63 -7.4005 2.00000
64 -7.2872 2.00000
65 -7.0387 2.00000
66 -6.9164 2.00000
67 -6.8345 2.00000
68 -6.7534 2.00000
69 -6.7150 2.00000
70 -6.6569 2.00000
71 -6.5031 2.00000
72 -6.4575 2.00000
73 -6.3638 2.00000
74 -6.2261 2.00000
75 -6.1465 2.00000
76 -6.0753 2.00000
77 -6.0283 2.00000
78 -5.9826 2.00000
79 -5.9520 2.00000
80 -5.8366 2.00000
81 -5.8117 2.00000
82 -5.6862 2.00000
83 -5.6109 2.00000
84 -5.5165 2.00000
85 -5.5100 2.00000
86 -5.4610 2.00000
87 -5.4293 2.00000
88 -5.4175 2.00000
89 -5.3866 2.00000
90 -5.3415 2.00000
91 -5.2825 2.00000
92 -5.2749 2.00000
93 -5.2145 2.00000
94 -5.1968 2.00000
95 -5.0941 2.00000
96 -5.0522 2.00000
97 -5.0250 2.00000
98 -4.9932 2.00000
99 -4.9619 2.00000
100 -4.9357 2.00000
101 -4.8923 2.00000
102 -4.8299 2.00000
103 -4.7517 2.00000
104 -4.7358 2.00000
105 -4.6438 2.00000
106 -4.6303 2.00000
107 -4.5767 2.00000
108 -4.5456 2.00000
109 -4.5238 2.00000
110 -4.4808 2.00000
111 -4.4513 2.00000
112 -4.3738 2.00000
113 -4.3601 2.00000
114 -4.3296 2.00000
115 -4.2725 2.00000
116 -4.2140 2.00000
117 -4.2073 2.00000
118 -4.1482 2.00000
119 -4.1163 2.00000
120 -4.0484 2.00000
121 -4.0072 2.00000
122 -3.9632 2.00000
123 -3.9234 2.00000
124 -3.8980 2.00000
125 -3.8664 2.00000
126 -3.8248 2.00000
127 -3.7967 2.00000
128 -3.7433 2.00000
129 -3.6603 2.00000
130 -3.6378 2.00000
131 -3.4834 2.00000
132 -3.3887 2.00000
133 -3.3684 2.00000
134 -3.3550 2.00000
135 -3.2980 2.00000
136 -3.2749 2.00000
137 -3.2500 2.00000
138 -3.1437 2.00000
139 -3.1098 2.00000
140 -3.0678 2.00000
141 -3.0273 2.00000
142 -2.9577 2.00000
143 -2.9425 2.00000
144 -2.8430 2.00000
145 -2.6396 2.00000
146 -2.5578 2.00000
147 -2.3852 2.00000
148 -2.3782 2.00000
149 -2.2709 2.00000
150 -2.2495 2.00000
151 -2.2072 2.00000
152 -2.1827 2.00000
153 -2.1739 2.00000
154 -2.1490 2.00000
155 -2.0938 2.00000
156 -2.0823 2.00000
157 -1.9869 2.00000
158 -1.9243 2.00000
159 -1.8909 2.00000
160 -1.8434 2.00000
161 -1.8174 2.00000
162 -1.7081 2.00000
163 -1.6712 2.00000
164 -0.9472 1.13712
165 0.3400 -0.00000
166 0.3565 -0.00000
167 0.7936 -0.00000
168 0.8037 -0.00000
169 1.4769 -0.00000
170 1.5240 -0.00000
171 1.5712 -0.00000
172 1.5809 -0.00000
173 1.6044 -0.00000
174 1.6191 -0.00000
175 1.7293 -0.00000
176 1.7474 -0.00000
177 1.9063 -0.00000
178 1.9392 -0.00000
179 2.1556 -0.00000
180 2.1731 -0.00000
181 2.1895 -0.00000
182 2.2219 -0.00000
183 2.3085 -0.00000
184 2.3193 -0.00000
185 2.3265 -0.00000
186 2.3566 -0.00000
187 2.3682 -0.00000
188 2.4137 -0.00000
189 2.5325 -0.00000
190 2.5649 -0.00000
191 2.5939 -0.00000
192 2.6330 -0.00000
193 2.7458 -0.00000
194 2.8079 -0.00000
195 3.2564 -0.00000
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197 3.3528 -0.00000
198 3.3972 -0.00000
199 3.4342 -0.00000
200 3.4445 -0.00000
201 3.4827 -0.00000
202 3.5019 -0.00000
203 3.5752 -0.00000
204 3.6153 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7699 2.00000
2 -24.2685 2.00000
3 -24.2489 2.00000
4 -23.5451 2.00000
5 -22.8163 2.00000
6 -22.4157 2.00000
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11 -21.2325 2.00000
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128 -3.4858 2.00000
129 -3.4809 2.00000
130 -3.4601 2.00000
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137 -2.9896 2.00000
138 -2.9012 2.00000
139 -2.8711 2.00000
140 -2.7944 2.00000
141 -2.7379 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30462.64564-36185.94051 29970.39692 37.84532 87.87902 -26.48732
Hartree 34857.67196-29805.87281 33885.10565 -1.59654 84.05201 3.25451
E(xc) -1328.24658 -1329.80946 -1327.57250 0.24319 -0.09105 -0.29721
Local -69578.93789 61725.82750-68076.72746 -34.98499 -174.67289 13.06658
n-local 889.64152 906.98979 908.60755 -0.82718 0.27503 3.79871
augment -22.22380 -20.82222 -24.24645 -0.20183 -0.07778 1.10103
Kinetic 4568.57778 4546.78308 4501.86977 -2.38481 3.79919 5.42579
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3147167 -18.2879761 -18.0098709 -1.9068417 1.1635341 -0.1379057
in kB -4.8102809 -13.9309973 -13.7191488 -1.4525504 0.8863305 -0.1050506
external PRESSURE = -10.8201423 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.262E+02 0.626E+03 -.507E+02 -.499E+02 -.647E+03 0.565E+02 0.238E+02 0.206E+02 -.589E+01 0.292E-04 0.375E-03 0.190E-03
0.403E+02 -.884E+02 0.311E+02 -.454E+02 0.895E+02 -.355E+02 0.510E+01 -.108E+01 0.443E+01 0.580E-04 -.903E-05 0.109E-03
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.814E+00 -.468E+01 0.315E-04 0.623E-04 0.723E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.869E+00 0.471E+01 0.520E-04 -.554E-04 -.468E-04
0.393E+02 -.856E+02 -.279E+02 -.442E+02 0.867E+02 0.322E+02 0.491E+01 -.102E+01 -.430E+01 -.199E-03 0.262E-04 0.220E-03
0.994E+01 -.104E+03 0.126E+02 -.991E+01 0.108E+03 -.176E+02 0.873E-01 -.422E+01 0.535E+01 0.551E-04 0.317E-03 -.321E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 0.179E-04 -.499E-04 0.257E-04
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 0.401E-04 0.599E-04 -.199E-04
-.243E+02 -.123E+03 0.229E+02 0.290E+02 0.130E+03 -.232E+02 -.475E+01 -.627E+01 0.158E+00 0.133E-04 0.106E-03 0.454E-04
0.381E+02 -.854E+02 0.299E+02 -.434E+02 0.864E+02 -.341E+02 0.522E+01 -.103E+01 0.428E+01 0.302E-04 0.943E-05 0.932E-04
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.829E+00 -.470E+01 0.247E-04 0.566E-04 0.205E-05
-.417E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.886E+00 0.470E+01 0.193E-04 -.544E-04 -.250E-04
0.319E+02 -.848E+02 -.314E+02 -.366E+02 0.858E+02 0.357E+02 0.476E+01 -.920E+00 -.435E+01 -.202E-03 0.838E-05 0.211E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.861E+00 -.470E+01 0.257E-04 -.552E-04 0.337E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.466E+01 0.285E-04 0.602E-04 -.158E-04
-.330E+00 -.497E+02 0.134E+02 0.689E+00 0.404E+02 -.151E+02 -.309E+00 0.804E+01 0.146E+01 -.168E-05 -.232E-03 -.983E-05
0.144E+02 -.597E+03 -.453E+02 -.183E+02 0.611E+03 0.436E+02 0.355E+01 -.149E+02 0.188E+01 -.662E-04 0.294E-03 -.381E-04
-.206E+03 -.825E+03 -.603E+02 0.251E+03 0.841E+03 0.535E+02 -.449E+02 -.153E+02 0.671E+01 -.730E-04 0.776E-03 -.968E-03
0.122E+03 -.868E+03 0.340E+03 -.136E+03 0.888E+03 -.377E+03 0.139E+02 -.201E+02 0.373E+02 0.202E-03 0.220E-03 0.107E-02
0.511E+02 -.807E+03 -.327E+03 -.638E+02 0.821E+03 0.370E+03 0.128E+02 -.149E+02 -.434E+02 -.399E-03 0.485E-03 -.122E-02
0.188E+03 -.773E+03 -.337E+02 -.213E+03 0.785E+03 0.421E+02 0.249E+02 -.122E+02 -.813E+01 0.315E-03 0.984E-03 0.392E-03
0.156E+02 -.832E+03 -.323E+02 -.178E+02 0.883E+03 0.411E+02 0.208E+01 -.489E+02 -.856E+01 -.577E-04 -.731E-03 -.760E-04
-.235E+03 -.684E+03 0.236E+03 0.264E+03 0.689E+03 -.250E+03 -.291E+02 -.567E+01 0.142E+02 -.268E-03 0.682E-03 0.156E-02
-----------------------------------------------------------------------------------------------
-.886E+02 0.744E+02 0.425E+02 0.284E-12 0.341E-12 0.114E-12 0.887E+02 -.744E+02 -.424E+02 -.756E-03 0.729E-02 0.794E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51048 7.80288 0.67505 0.001644 0.002290 0.001775
6.51587 9.76069 4.81407 0.002501 -0.003606 0.006632
0.76267 7.79417 2.08404 0.003081 -0.000933 0.004211
0.76472 9.71693 3.44187 -0.003092 0.004796 -0.004880
6.59572 13.75620 4.76436 0.017087 0.099593 0.077576
0.78910 13.61851 3.30025 -0.011586 0.025818 -0.028670
6.48878 11.63213 0.72376 -0.001795 0.000819 -0.000021
6.48287 5.82894 4.79278 0.001661 -0.000630 0.001669
0.76080 11.61713 2.07923 0.001117 0.005744 0.010958
0.73334 5.80860 3.39854 0.000783 -0.001468 -0.002697
2.64185 16.62046 5.63845 0.559068 0.567990 -0.561319
6.51632 7.81040 6.12459 -0.000420 -0.002004 -0.003081
6.50898 9.74742 10.17547 -0.003029 0.004475 0.006814
0.76552 7.84610 7.53074 0.000779 0.002165 -0.001596
0.77273 9.83958 8.81328 -0.004522 -0.006176 -0.002228
6.53573 13.61890 10.30395 -0.032281 -0.005515 0.030961
0.80029 13.74056 8.89566 0.005944 0.274423 -0.053009
6.52560 11.76433 6.06895 -0.009861 0.006314 -0.009718
6.48281 5.80966 10.21382 0.002451 0.002565 0.003765
0.77768 11.81990 7.47988 -0.001008 -0.055196 -0.037000
0.73687 5.84130 8.83161 0.003138 0.001945 -0.001511
2.67985 7.80389 0.67688 -0.000061 -0.000574 0.001150
2.68526 9.74171 4.80465 -0.004023 0.001247 -0.003898
4.59586 7.80991 2.08436 -0.000372 0.001307 0.004071
4.60416 9.73555 3.44456 0.003614 -0.000830 0.004772
2.67336 13.67191 4.72061 0.019211 0.243591 0.088450
4.64757 13.76032 3.40533 0.025830 -0.027357 -0.098050
2.71784 11.62523 0.75058 0.003850 0.007206 0.005698
2.64757 5.81855 4.79158 0.001270 -0.000408 0.002142
4.61552 11.70236 2.17820 0.008689 -0.036762 -0.017846
4.56570 5.82318 3.40175 0.002174 0.001828 -0.002173
2.67496 7.79748 6.12177 0.002201 0.003274 -0.002785
2.69513 9.75130 10.18264 -0.003294 0.003480 0.009953
4.59449 7.82184 7.51564 0.001956 -0.000127 0.002111
4.60135 9.80183 8.79834 -0.003358 0.002630 0.002551
2.71683 13.60584 10.33532 0.022939 0.008508 0.025584
4.60671 13.72011 8.86965 0.009278 0.020618 -0.008048
2.69439 11.72796 6.07327 0.013155 0.020344 0.005878
2.65303 5.81049 10.21583 0.003469 -0.000919 0.001872
4.61013 11.77979 7.48169 0.005975 0.005579 0.010302
4.56716 5.82857 8.82819 0.004326 -0.001599 -0.003294
4.54618 16.78220 8.03968 -0.097616 0.011659 0.032676
2.45439 14.93067 5.74788 0.386899 0.175961 -0.366555
0.86768 14.93381 2.25682 0.005589 -0.046589 0.020101
2.56603 4.51079 5.85431 0.001334 -0.003175 -0.000426
0.64815 4.49760 2.34019 0.000131 -0.005053 -0.001682
2.78704 14.93454 0.50649 -0.011831 -0.028009 -0.018193
0.83848 15.29344 8.46582 -0.023939 0.257687 -0.272964
2.56653 4.50643 0.44484 -0.000321 -0.003882 0.000084
0.65221 4.56217 7.73571 -0.002779 -0.000186 -0.002476
6.70204 14.96989 5.86399 0.018672 -0.096537 -0.039590
4.73631 14.97709 2.25425 -0.047549 -0.009998 0.102478
6.39550 4.52503 5.85974 0.001335 -0.004128 -0.001611
4.48339 4.51487 2.33983 0.001318 -0.003751 -0.000851
6.60551 14.95081 0.47205 0.003829 -0.023608 -0.031059
4.56376 15.12511 8.04909 0.029807 -0.129555 0.042210
6.39794 4.50568 0.44288 0.000466 -0.001706 0.000677
4.48120 4.54250 7.74059 -0.000455 -0.003809 -0.001786
0.10097 15.05558 1.61005 0.002953 -0.001334 0.016114
7.15525 4.44217 6.51217 0.002021 0.001504 0.000259
1.40659 4.40781 1.68857 0.002850 -0.001110 -0.000589
2.01866 15.04988 1.16125 0.007063 -0.000461 -0.005417
0.83028 15.89080 7.64825 0.115190 -0.420263 0.324063
7.15637 4.41321 1.09446 0.002673 -0.002021 -0.000630
1.41463 4.46377 7.08803 0.003185 -0.000682 0.000085
7.31328 15.74301 5.81713 -0.061049 -0.022417 -0.093530
3.94995 15.09129 1.62873 0.011096 -0.008265 0.034108
3.32426 4.42632 6.50787 0.002811 0.000455 -0.001633
5.24194 4.42241 1.68857 0.001878 -0.000446 -0.001778
5.84942 15.05311 1.14588 -0.007884 0.009240 0.004957
3.32526 4.41738 1.09636 0.001025 0.000242 0.001428
5.24224 4.45292 7.09005 0.002819 -0.003096 -0.000751
3.38406 19.07018 7.00979 0.049971 -1.298769 -0.215949
3.47269 17.42735 6.91738 -0.326338 -0.137017 0.170181
6.05257 17.24430 7.82233 0.096996 0.043078 -0.046829
2.07378 17.29227 4.27173 -0.354257 -0.203750 0.203166
4.13569 17.22769 9.51562 0.001806 0.006843 0.159033
1.07676 16.78704 6.36654 -0.240115 0.030052 0.201451
3.34732 19.99841 7.17322 -0.073581 1.557265 0.248516
4.22020 16.67436 4.90545 -0.154497 -0.808817 0.075639
-----------------------------------------------------------------------------------
total drift: 0.053917 0.009472 0.079201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8321012476 eV
energy without entropy= -445.7582412705 energy(sigma->0) = -445.80748126
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.704 0.918 0.170 1.792
6 0.712 0.924 0.152 1.788
7 0.727 0.938 0.059 1.723
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.916 0.149 1.771
11 0.597 0.891 0.454 1.942
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.774
17 0.708 0.904 0.185 1.797
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.914 0.054 1.694
21 0.706 0.914 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.932 0.062 1.716
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.707 0.922 0.173 1.802
27 0.712 0.901 0.151 1.764
28 0.727 0.938 0.059 1.723
29 0.707 0.915 0.148 1.769
30 0.729 0.924 0.057 1.710
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.905 0.154 1.777
37 0.707 0.900 0.174 1.781
38 0.727 0.923 0.056 1.706
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.960 0.490 2.080
43 1.246 2.941 0.006 4.193
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.238 2.953 0.007 4.198
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.246 2.940 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.968 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.134 0.006 0.000 0.141
63 0.130 0.006 0.000 0.136
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.142 0.008 0.001 0.151
74 1.014 2.071 0.007 3.091
75 1.474 3.751 0.006 5.231
76 1.474 3.749 0.005 5.228
77 1.474 3.749 0.006 5.229
78 1.471 3.749 0.004 5.223
79 1.471 3.760 0.008 5.238
80 1.479 3.709 0.004 5.192
--------------------------------------------------
tot 61.81 110.33 5.03 177.17
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 836.912
User time (sec): 835.080
System time (sec): 1.832
Elapsed time (sec): 837.001
Maximum memory used (kb): 1603628.
Average memory used (kb): N/A
Minor page faults: 179927
Major page faults: 0
Voluntary context switches: 9431