./iterations/neb0_image01_iter37_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 16:31:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.098 0.541 0.823- 48 1.67 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.364 0.593 0.518- 11 1.62 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.97 17 1.67
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.621 0.740- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.469 0.684 0.634- 73 1.04 11 1.69 42 1.69
75 0.808 0.672 0.722- 42 1.61
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.423 0.793 0.667- 80 1.62
80 0.578 0.795 0.565- 79 1.62
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)
0.847833820 0.306661400 0.063438490
0.848044820 0.385033570 0.444741280
0.097692560 0.306687320 0.193189380
0.097975260 0.382924170 0.318093470
0.853430130 0.540664740 0.434821300
0.103407830 0.537179950 0.308916310
0.849337430 0.458021290 0.064910110
0.844262040 0.228856350 0.441952260
0.099152290 0.458188520 0.193108650
0.094289560 0.228207760 0.314245300
0.345500120 0.657272100 0.521074450
0.847739310 0.307309390 0.564255870
0.849066640 0.383025670 0.938963410
0.097836940 0.307383590 0.693079320
0.098936080 0.385293070 0.812098480
0.849468840 0.536834870 0.948668230
0.098423440 0.540565490 0.822615060
0.849744260 0.463894190 0.563045910
0.844208170 0.228109550 0.942716740
0.098647110 0.464118400 0.693323560
0.094222720 0.228868480 0.815010010
0.347633600 0.306613860 0.063456360
0.348360570 0.384892210 0.444433820
0.597738500 0.306554680 0.192981880
0.598440400 0.382766300 0.317781470
0.355628050 0.539045670 0.433091840
0.605174820 0.536917410 0.307353360
0.348725010 0.457871960 0.065558610
0.344416380 0.228768060 0.441906630
0.599612400 0.457935680 0.192431740
0.594353190 0.228097960 0.314042450
0.347916240 0.307214410 0.564256040
0.348460500 0.383018960 0.939223250
0.597840250 0.307398570 0.693273970
0.598743070 0.385223380 0.812627360
0.347165160 0.536537940 0.949950730
0.596605930 0.538914430 0.824586210
0.349081330 0.463466660 0.563827270
0.344065610 0.228060900 0.942803810
0.599591050 0.463651520 0.692720170
0.594125870 0.228861430 0.815142460
0.604320520 0.658024200 0.740996630
0.363974940 0.593372640 0.518001910
0.111435130 0.589537220 0.212958270
0.333418510 0.177636770 0.541586290
0.083226880 0.176554310 0.216019610
0.360948090 0.588580330 0.046094510
0.112423060 0.596465640 0.742049440
0.333182470 0.176435620 0.041095520
0.083418660 0.177862310 0.714965990
0.842760210 0.595760730 0.517396040
0.613584220 0.588812100 0.210517260
0.833370320 0.177782840 0.541783530
0.583398590 0.176409540 0.215910180
0.861948290 0.589161710 0.044409670
0.591531880 0.594020170 0.742722310
0.833425760 0.176507080 0.041071910
0.583349980 0.177884490 0.715028080
0.011691660 0.593055840 0.152624470
0.932662310 0.174518590 0.601963600
0.182241160 0.173095170 0.155850660
0.261313130 0.593138700 0.106039060
0.016055130 0.621429200 0.740170720
0.932336870 0.173158730 0.101383780
0.182762300 0.174533300 0.654873380
0.939860100 0.620848750 0.518312600
0.512440660 0.592828970 0.151413930
0.432632830 0.174365560 0.601806210
0.682330510 0.173004090 0.155649110
0.761964790 0.593199010 0.104717550
0.432216430 0.173014570 0.101270360
0.682707000 0.174607900 0.654914790
0.458188900 0.724854290 0.640075410
0.469356720 0.684087430 0.633734910
0.807851530 0.672222050 0.721534980
0.391267540 0.680064220 0.387684360
0.562048410 0.681124810 0.874789760
0.140353710 0.670693450 0.537286360
0.423116960 0.793408870 0.666569270
0.578029220 0.795461180 0.565261880
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)
0.84783382 0.30666140 0.06343849
0.84804482 0.38503357 0.44474128
0.09769256 0.30668732 0.19318938
0.09797526 0.38292417 0.31809347
0.85343013 0.54066474 0.43482130
0.10340783 0.53717995 0.30891631
0.84933743 0.45802129 0.06491011
0.84426204 0.22885635 0.44195226
0.09915229 0.45818852 0.19310865
0.09428956 0.22820776 0.31424530
0.34550012 0.65727210 0.52107445
0.84773931 0.30730939 0.56425587
0.84906664 0.38302567 0.93896341
0.09783694 0.30738359 0.69307932
0.09893608 0.38529307 0.81209848
0.84946884 0.53683487 0.94866823
0.09842344 0.54056549 0.82261506
0.84974426 0.46389419 0.56304591
0.84420817 0.22810955 0.94271674
0.09864711 0.46411840 0.69332356
0.09422272 0.22886848 0.81501001
0.34763360 0.30661386 0.06345636
0.34836057 0.38489221 0.44443382
0.59773850 0.30655468 0.19298188
0.59844040 0.38276630 0.31778147
0.35562805 0.53904567 0.43309184
0.60517482 0.53691741 0.30735336
0.34872501 0.45787196 0.06555861
0.34441638 0.22876806 0.44190663
0.59961240 0.45793568 0.19243174
0.59435319 0.22809796 0.31404245
0.34791624 0.30721441 0.56425604
0.34846050 0.38301896 0.93922325
0.59784025 0.30739857 0.69327397
0.59874307 0.38522338 0.81262736
0.34716516 0.53653794 0.94995073
0.59660593 0.53891443 0.82458621
0.34908133 0.46346666 0.56382727
0.34406561 0.22806090 0.94280381
0.59959105 0.46365152 0.69272017
0.59412587 0.22886143 0.81514246
0.60432052 0.65802420 0.74099663
0.36397494 0.59337264 0.51800191
0.11143513 0.58953722 0.21295827
0.33341851 0.17763677 0.54158629
0.08322688 0.17655431 0.21601961
0.36094809 0.58858033 0.04609451
0.11242306 0.59646564 0.74204944
0.33318247 0.17643562 0.04109552
0.08341866 0.17786231 0.71496599
0.84276021 0.59576073 0.51739604
0.61358422 0.58881210 0.21051726
0.83337032 0.17778284 0.54178353
0.58339859 0.17640954 0.21591018
0.86194829 0.58916171 0.04440967
0.59153188 0.59402017 0.74272231
0.83342576 0.17650708 0.04107191
0.58334998 0.17788449 0.71502808
0.01169166 0.59305584 0.15262447
0.93266231 0.17451859 0.60196360
0.18224116 0.17309517 0.15585066
0.26131313 0.59313870 0.10603906
0.01605513 0.62142920 0.74017072
0.93233687 0.17315873 0.10138378
0.18276230 0.17453330 0.65487338
0.93986010 0.62084875 0.51831260
0.51244066 0.59282897 0.15141393
0.43263283 0.17436556 0.60180621
0.68233051 0.17300409 0.15564911
0.76196479 0.59319901 0.10471755
0.43221643 0.17301457 0.10127036
0.68270700 0.17460790 0.65491479
0.45818890 0.72485429 0.64007541
0.46935672 0.68408743 0.63373491
0.80785153 0.67222205 0.72153498
0.39126754 0.68006422 0.38768436
0.56204841 0.68112481 0.87478976
0.14035371 0.67069345 0.53728636
0.42311696 0.79340887 0.66656927
0.57802922 0.79546118 0.56526188
position of ions in cartesian coordinates (Angst):
6.49703535 7.76656795 0.68749941
6.49865226 9.75143720 4.81977688
0.74862786 7.76722440 2.09364354
0.75079421 9.69801411 3.44726164
6.53992043 13.69298334 4.71227148
0.79242454 13.60472685 3.34780637
6.50855766 11.59993879 0.70344774
6.46966444 5.79606169 4.78955155
0.75981391 11.60417410 2.09276865
0.72255033 5.77963537 3.40555802
2.64760197 16.64620466 5.64701929
6.49631111 7.78297907 6.11498757
6.50648257 9.70058472 10.17579060
0.74973425 7.78485828 7.51108079
0.75815707 9.75800935 8.80092237
6.50956467 13.59598728 10.28096426
0.75422866 13.69046971 8.91489329
6.51167524 11.74867703 6.10187492
6.46925163 5.77714809 10.21646642
0.75594267 11.75435542 7.51372768
0.72203813 5.79636890 8.83247538
2.66395104 7.76536394 0.68769307
2.66952188 9.74785709 4.81644486
4.58052990 7.76386514 2.09139481
4.58590863 9.69401587 3.44388041
2.72521331 13.65197845 4.69352887
4.63751516 13.59807771 3.33086827
2.67231462 11.59615683 0.71047570
2.63929716 5.79382564 4.78905705
4.59488978 11.59777062 2.08543280
4.55458793 5.77685455 3.40335968
2.66611694 7.78057359 6.11498941
2.67028766 9.70041478 10.17860656
4.58130962 7.78523766 7.51319026
4.58822802 9.75624437 8.80665398
2.66036134 13.58846718 10.29486305
4.57185090 13.64865464 8.93625515
2.67504514 11.73784932 6.11034272
2.63660918 5.77591597 10.21741002
4.59472618 11.74253113 7.50718859
4.55284595 5.79619035 8.83391078
4.63096858 16.66525249 8.03037314
2.78917636 15.02787416 5.61372138
0.85393854 14.93073754 2.30788414
2.55501938 4.49886436 5.86931144
0.63777590 4.47144977 2.34106068
2.76598131 14.90650315 0.49953819
0.86150915 15.10620809 8.04178271
2.55321059 4.46844380 0.44536284
0.63924553 4.50457644 7.74827232
6.45815577 15.08835540 5.60715541
4.70195724 14.91237301 2.28143028
6.38620010 4.50256376 5.87144898
4.47064174 4.46778329 2.33987476
6.60519594 14.92122730 0.48127914
4.53296795 15.04427363 8.04907478
6.38662494 4.47025361 0.44510697
4.47026923 4.50513817 7.74894521
0.08959436 15.01985082 1.65403106
7.14708455 4.41989271 6.52363604
1.39653223 4.38384289 1.68899412
2.00246865 15.02194934 1.14917286
0.12303207 15.73844021 8.02142254
7.14459067 4.38545263 1.09872238
1.40052578 4.42026526 7.09703309
7.20224193 15.72373961 5.61708841
3.92688402 15.01410506 1.64091213
3.31530864 4.41601705 6.52193037
5.22876693 4.38153618 1.68680987
5.83901238 15.02347677 1.13485132
3.31211772 4.38180160 1.09749322
5.23165201 4.42215460 7.09748186
3.51114736 18.35780472 6.93666364
3.59672748 17.32533507 6.86794999
6.19064706 17.02483008 7.81946218
2.99832229 17.22344245 4.20143621
4.30703317 17.25030316 9.48032407
1.07554452 16.98611645 5.82271198
3.24238758 20.09403172 7.22378449
4.42949572 20.14600894 6.12588996
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088435E+04 (-0.1160627E+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 = 21721.07801587
-Hartree energ DENC = -35904.85500443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69947231
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00327111
eigenvalues EBANDS = -537.57772292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.43538484 eV
energy without entropy = 2088.43211373 energy(sigma->0) = 2088.43429447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229658E+04 (-0.2142169E+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 = 21721.07801587
-Hartree energ DENC = -35904.85500443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69947231
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00661305
eigenvalues EBANDS = -2767.23922945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.22277976 eV
energy without entropy = -141.22939281 energy(sigma->0) = -141.22498411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3205794E+03 (-0.3170537E+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 = 21721.07801587
-Hartree energ DENC = -35904.85500443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69947231
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00114936
eigenvalues EBANDS = -3087.81088757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.80220029 eV
energy without entropy = -461.80105093 energy(sigma->0) = -461.80181717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1345201E+02 (-0.1324129E+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 = 21721.07801587
-Hartree energ DENC = -35904.85500443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69947231
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00899872
eigenvalues EBANDS = -3101.25504416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.25420623 eV
energy without entropy = -475.24520751 energy(sigma->0) = -475.25120666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5096755E+00 (-0.5087219E+00)
number of electron 325.9999968 magnetization
augmentation part 12.3807641 magnetization
Broyden mixing:
rms(total) = 0.43523E+01 rms(broyden)= 0.43492E+01
rms(prec ) = 0.45622E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -35904.85500443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69947231
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00404121
eigenvalues EBANDS = -3101.76967714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.76388170 eV
energy without entropy = -475.75984049 energy(sigma->0) = -475.76253463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1670842E+02 (-0.2430463E+02)
number of electron 325.9999922 magnetization
augmentation part 7.8897594 magnetization
Broyden mixing:
rms(total) = 0.41076E+01 rms(broyden)= 0.41056E+01
rms(prec ) = 0.45005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36288.82210898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19088306
PAW double counting = 19956.38315971 -19288.08333953
entropy T*S EENTRO = 0.05193574
eigenvalues EBANDS = -2721.73588307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.05546299 eV
energy without entropy = -459.10739873 energy(sigma->0) = -459.07277491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1064647E+02 (-0.4214265E+01)
number of electron 325.9999973 magnetization
augmentation part 9.2168349 magnetization
Broyden mixing:
rms(total) = 0.18455E+01 rms(broyden)= 0.18424E+01
rms(prec ) = 0.19063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7768
1.1330 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36330.10235376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56222168
PAW double counting = 23611.05615672 -22940.67691120
entropy T*S EENTRO = -0.01718547
eigenvalues EBANDS = -2670.19081262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.40899456 eV
energy without entropy = -448.39180909 energy(sigma->0) = -448.40326607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.2496455E+01 (-0.7007307E+00)
number of electron 325.9999982 magnetization
augmentation part 9.5230311 magnetization
Broyden mixing:
rms(total) = 0.11521E+01 rms(broyden)= 0.11517E+01
rms(prec ) = 0.12533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
0.4777 0.8612 1.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36373.71439764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.75160828
PAW double counting = 28922.54065171 -28252.69390320
entropy T*S EENTRO = -0.02237673
eigenvalues EBANDS = -2627.73401158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91253909 eV
energy without entropy = -445.89016236 energy(sigma->0) = -445.90508018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.8863248E-01 (-0.1692775E+01)
number of electron 325.9999937 magnetization
augmentation part 8.9222522 magnetization
Broyden mixing:
rms(total) = 0.91407E+00 rms(broyden)= 0.90760E+00
rms(prec ) = 0.94820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9719
2.0927 0.9503 0.4224 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36416.57294560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.31274460
PAW double counting = 34541.98787933 -33873.30805990
entropy T*S EENTRO = 0.00403772
eigenvalues EBANDS = -2590.38471780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00117157 eV
energy without entropy = -446.00520929 energy(sigma->0) = -446.00251748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3723880E+00 (-0.1450710E+00)
number of electron 325.9999938 magnetization
augmentation part 8.8779091 magnetization
Broyden mixing:
rms(total) = 0.80332E+00 rms(broyden)= 0.80307E+00
rms(prec ) = 0.84476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
1.8472 0.4946 0.9603 0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36419.59793423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87365741
PAW double counting = 35076.40118516 -34407.57414608
entropy T*S EENTRO = 0.00384143
eigenvalues EBANDS = -2587.69527730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62878352 eV
energy without entropy = -445.63262496 energy(sigma->0) = -445.63006400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.8950660E+00 (-0.9425512E-01)
number of electron 325.9999940 magnetization
augmentation part 8.9669516 magnetization
Broyden mixing:
rms(total) = 0.51390E+00 rms(broyden)= 0.51374E+00
rms(prec ) = 0.55068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1251
1.8568 1.8568 1.1760 0.8211 0.5201 0.5201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36411.97377919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10574836
PAW double counting = 34257.58311241 -33588.06903800
entropy T*S EENTRO = 0.00325268
eigenvalues EBANDS = -2594.34290385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73371751 eV
energy without entropy = -444.73697019 energy(sigma->0) = -444.73480173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.5464229E-01 (-0.4816121E+00)
number of electron 325.9999989 magnetization
augmentation part 9.6321325 magnetization
Broyden mixing:
rms(total) = 0.10942E+01 rms(broyden)= 0.10846E+01
rms(prec ) = 0.11970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
2.3415 1.1375 1.1375 0.7959 0.7959 0.4736 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36419.00169131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13909129
PAW double counting = 34112.11506050 -33442.21418104
entropy T*S EENTRO = -0.03945115
eigenvalues EBANDS = -2587.63779359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67907522 eV
energy without entropy = -444.63962407 energy(sigma->0) = -444.66592483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2058758E+00 (-0.7653468E+00)
number of electron 325.9999941 magnetization
augmentation part 9.0097668 magnetization
Broyden mixing:
rms(total) = 0.36942E+00 rms(broyden)= 0.34977E+00
rms(prec ) = 0.38835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
2.3826 1.2149 1.2149 0.7175 0.7175 0.4862 0.4862 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36419.92841865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02789481
PAW double counting = 34735.63247186 -34066.00183640
entropy T*S EENTRO = 0.01477465
eigenvalues EBANDS = -2587.17797573
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47319937 eV
energy without entropy = -444.48797402 energy(sigma->0) = -444.47812426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1704810E-01 (-0.7505187E-02)
number of electron 325.9999942 magnetization
augmentation part 9.0121307 magnetization
Broyden mixing:
rms(total) = 0.29433E+00 rms(broyden)= 0.29364E+00
rms(prec ) = 0.32867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
2.4006 1.2131 1.2131 0.9332 0.9332 0.6363 0.6363 0.4652 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36422.70220587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99636826
PAW double counting = 34743.56761994 -34073.92199951
entropy T*S EENTRO = 0.00456236
eigenvalues EBANDS = -2584.36038654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45615128 eV
energy without entropy = -444.46071363 energy(sigma->0) = -444.45767206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7260459E-01 (-0.1888042E-01)
number of electron 325.9999953 magnetization
augmentation part 9.1532254 magnetization
Broyden mixing:
rms(total) = 0.51651E-01 rms(broyden)= 0.43565E-01
rms(prec ) = 0.47719E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
2.4043 1.3497 1.3497 1.0135 1.0135 0.6580 0.6580 0.5652 0.4502 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36427.48444091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03060810
PAW double counting = 34769.09387002 -34099.43299863
entropy T*S EENTRO = -0.02322138
eigenvalues EBANDS = -2579.52725396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38354669 eV
energy without entropy = -444.36032530 energy(sigma->0) = -444.37580623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2229962E-01 (-0.1051046E-02)
number of electron 325.9999952 magnetization
augmentation part 9.1470129 magnetization
Broyden mixing:
rms(total) = 0.36126E-01 rms(broyden)= 0.36040E-01
rms(prec ) = 0.39200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
2.5394 1.5745 1.5745 1.0649 1.0649 0.7778 0.7778 0.5928 0.5928 0.4618
0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36428.95737609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07331656
PAW double counting = 34802.57721124 -34132.93437942
entropy T*S EENTRO = -0.02472672
eigenvalues EBANDS = -2578.09978196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40584631 eV
energy without entropy = -444.38111959 energy(sigma->0) = -444.39760407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.5163297E-02 (-0.9125512E-03)
number of electron 325.9999954 magnetization
augmentation part 9.1621126 magnetization
Broyden mixing:
rms(total) = 0.42305E-01 rms(broyden)= 0.41798E-01
rms(prec ) = 0.45742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
2.5620 2.5620 1.3859 1.3859 0.9502 0.9502 0.7459 0.7459 0.5749 0.5749
0.4602 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36433.79280891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22375104
PAW double counting = 34897.27531462 -34227.67439041
entropy T*S EENTRO = -0.01877618
eigenvalues EBANDS = -2573.38398984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41100961 eV
energy without entropy = -444.39223342 energy(sigma->0) = -444.40475088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7304045E-02 (-0.2905283E-03)
number of electron 325.9999955 magnetization
augmentation part 9.1806322 magnetization
Broyden mixing:
rms(total) = 0.85663E-01 rms(broyden)= 0.85415E-01
rms(prec ) = 0.94993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
2.6870 2.3511 1.2889 1.2889 1.1043 1.1043 0.7744 0.7744 0.7264 0.5747
0.5747 0.4615 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36436.62253964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25831340
PAW double counting = 34897.44876404 -34227.85401963
entropy T*S EENTRO = -0.02206023
eigenvalues EBANDS = -2570.58666167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41831365 eV
energy without entropy = -444.39625343 energy(sigma->0) = -444.41096024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.6523641E-02 (-0.1266281E-03)
number of electron 325.9999954 magnetization
augmentation part 9.1595090 magnetization
Broyden mixing:
rms(total) = 0.34581E-01 rms(broyden)= 0.34354E-01
rms(prec ) = 0.38653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0954
2.6245 2.6245 1.2177 1.2177 1.1372 1.1372 0.9931 0.9931 0.6933 0.6933
0.6009 0.6009 0.4610 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36437.06018491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29109194
PAW double counting = 34908.51993157 -34238.93484999
entropy T*S EENTRO = -0.01871355
eigenvalues EBANDS = -2570.16895515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41179001 eV
energy without entropy = -444.39307646 energy(sigma->0) = -444.40555216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2959910E-02 (-0.3411406E-04)
number of electron 325.9999954 magnetization
augmentation part 9.1611819 magnetization
Broyden mixing:
rms(total) = 0.37777E-01 rms(broyden)= 0.37775E-01
rms(prec ) = 0.42482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
2.6938 2.6938 1.5577 1.5577 1.5793 1.1294 1.1294 0.8529 0.8529 0.7485
0.7485 0.5882 0.5882 0.4612 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36437.58030630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29546451
PAW double counting = 34902.23311524 -34232.64804274
entropy T*S EENTRO = -0.01875792
eigenvalues EBANDS = -2569.65611280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41474992 eV
energy without entropy = -444.39599200 energy(sigma->0) = -444.40849728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3903138E-03 (-0.6044824E-04)
number of electron 325.9999953 magnetization
augmentation part 9.1483835 magnetization
Broyden mixing:
rms(total) = 0.88821E-02 rms(broyden)= 0.82802E-02
rms(prec ) = 0.95544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
2.7987 2.4760 1.6441 1.6441 1.3382 1.3382 0.8977 0.8977 0.9316 0.8152
0.7225 0.7225 0.5878 0.5878 0.4612 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36438.22569470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31246394
PAW double counting = 34892.67664490 -34223.09052787
entropy T*S EENTRO = -0.02027600
eigenvalues EBANDS = -2569.02764059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41514024 eV
energy without entropy = -444.39486423 energy(sigma->0) = -444.40838157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1238634E-02 (-0.1516424E-04)
number of electron 325.9999953 magnetization
augmentation part 9.1468660 magnetization
Broyden mixing:
rms(total) = 0.59906E-02 rms(broyden)= 0.59199E-02
rms(prec ) = 0.68195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
3.0273 2.4874 1.8154 1.8154 1.2444 1.2444 0.9869 0.9869 1.1234 0.8006
0.8006 0.7229 0.7229 0.5871 0.5871 0.3412 0.4612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36438.25620355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31281212
PAW double counting = 34891.72860768 -34222.14115872
entropy T*S EENTRO = -0.02055339
eigenvalues EBANDS = -2568.99977309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41637887 eV
energy without entropy = -444.39582548 energy(sigma->0) = -444.40952774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6358623E-03 (-0.1021251E-04)
number of electron 325.9999953 magnetization
augmentation part 9.1460997 magnetization
Broyden mixing:
rms(total) = 0.43539E-02 rms(broyden)= 0.43384E-02
rms(prec ) = 0.49947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
2.8242 2.4168 1.8652 1.8652 1.0921 1.0921 1.1551 1.1551 1.2174 0.8630
0.8630 0.7333 0.7333 0.7858 0.5880 0.5880 0.4612 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36438.46174712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31280705
PAW double counting = 34888.38141719 -34218.79362560
entropy T*S EENTRO = -0.02074927
eigenvalues EBANDS = -2568.79500706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41701473 eV
energy without entropy = -444.39626547 energy(sigma->0) = -444.41009831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4590492E-03 (-0.5923348E-05)
number of electron 325.9999952 magnetization
augmentation part 9.1431341 magnetization
Broyden mixing:
rms(total) = 0.42209E-02 rms(broyden)= 0.41247E-02
rms(prec ) = 0.46325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
2.8182 2.8182 2.4143 1.8718 1.8718 1.1827 1.1827 1.0368 1.0368 1.1335
1.1335 0.7273 0.7273 0.8012 0.8012 0.5876 0.5876 0.4612 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36438.55312311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31120444
PAW double counting = 34885.46088471 -34215.87190883
entropy T*S EENTRO = -0.02159835
eigenvalues EBANDS = -2568.70282273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41747378 eV
energy without entropy = -444.39587543 energy(sigma->0) = -444.41027433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.6328597E-03 (-0.8831885E-05)
number of electron 325.9999952 magnetization
augmentation part 9.1439583 magnetization
Broyden mixing:
rms(total) = 0.22193E-02 rms(broyden)= 0.22190E-02
rms(prec ) = 0.24874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
4.8992 2.6983 2.2880 2.0110 2.0110 1.1820 1.1820 1.0642 1.0642 1.0125
1.0125 1.0018 0.3412 0.7266 0.7266 0.4612 0.5876 0.5876 0.7876 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36439.02676407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31312449
PAW double counting = 34885.62564271 -34216.03581132
entropy T*S EENTRO = -0.02150383
eigenvalues EBANDS = -2568.23268471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41810664 eV
energy without entropy = -444.39660281 energy(sigma->0) = -444.41093870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1555264E-03 (-0.3539085E-05)
number of electron 325.9999952 magnetization
augmentation part 9.1438129 magnetization
Broyden mixing:
rms(total) = 0.29876E-02 rms(broyden)= 0.29866E-02
rms(prec ) = 0.32849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
5.0842 2.6038 2.6038 2.0506 2.0506 1.2952 1.2952 1.0609 1.0609 1.0130
1.0130 0.3412 0.7253 0.7253 0.4612 0.5875 0.5875 0.9405 0.8320 0.8320
0.6922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36439.25232815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31634990
PAW double counting = 34887.09437399 -34217.50524460
entropy T*S EENTRO = -0.02154542
eigenvalues EBANDS = -2568.00975798
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41826217 eV
energy without entropy = -444.39671675 energy(sigma->0) = -444.41108036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3300352E-04 (-0.3854433E-06)
number of electron 325.9999952 magnetization
augmentation part 9.1442610 magnetization
Broyden mixing:
rms(total) = 0.18029E-02 rms(broyden)= 0.18001E-02
rms(prec ) = 0.19840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
6.3137 2.5702 2.5702 2.0827 2.0827 1.4332 1.4332 1.1195 1.1195 1.0679
1.0679 1.0970 0.3412 0.4612 0.7274 0.7274 0.5876 0.5876 0.8978 0.8978
0.7750 0.7750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36439.28902926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31614715
PAW double counting = 34887.16146758 -34217.57204134
entropy T*S EENTRO = -0.02143135
eigenvalues EBANDS = -2567.97329802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41829517 eV
energy without entropy = -444.39686383 energy(sigma->0) = -444.41115139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.4099017E-04 (-0.7291747E-06)
number of electron 325.9999952 magnetization
augmentation part 9.1449451 magnetization
Broyden mixing:
rms(total) = 0.37966E-03 rms(broyden)= 0.33800E-03
rms(prec ) = 0.37955E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
6.3847 2.5878 2.5878 2.0466 2.0466 1.4929 1.2756 1.2756 1.0730 1.0730
1.1208 1.1208 0.3412 1.0028 0.4612 0.5876 0.5876 0.7272 0.7272 0.8516
0.8516 0.7615 0.7615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36439.34871592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31597849
PAW double counting = 34886.98932533 -34217.39964550
entropy T*S EENTRO = -0.02126420
eigenvalues EBANDS = -2567.91390445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41833616 eV
energy without entropy = -444.39707196 energy(sigma->0) = -444.41124809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1535473E-04 (-0.1930134E-06)
number of electron 325.9999952 magnetization
augmentation part 9.1448311 magnetization
Broyden mixing:
rms(total) = 0.41728E-03 rms(broyden)= 0.41697E-03
rms(prec ) = 0.45708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4233
6.8228 2.5485 2.5485 2.2199 2.2199 1.8651 1.4375 1.4375 1.1164 1.1164
1.0636 1.0636 1.0278 1.0278 0.3412 0.7271 0.7271 0.4612 0.5876 0.5876
0.8369 0.8369 0.7696 0.7696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36439.36373745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31618209
PAW double counting = 34887.46889394 -34217.87942674
entropy T*S EENTRO = -0.02127354
eigenvalues EBANDS = -2567.89887989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41835152 eV
energy without entropy = -444.39707797 energy(sigma->0) = -444.41126033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1712203E-04 (-0.2530118E-06)
number of electron 325.9999952 magnetization
augmentation part 9.1449385 magnetization
Broyden mixing:
rms(total) = 0.24055E-03 rms(broyden)= 0.23549E-03
rms(prec ) = 0.25553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
7.0058 2.8103 2.3975 2.3975 2.3362 1.4817 1.4817 1.2326 1.2326 1.1276
1.1276 1.0458 1.0458 1.0722 0.3412 0.9081 0.9081 0.4612 0.7269 0.7269
0.5876 0.5876 0.8777 0.7716 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36439.39727347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31647104
PAW double counting = 34888.06416890 -34218.47488840
entropy T*S EENTRO = -0.02122317
eigenvalues EBANDS = -2567.86551364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41836864 eV
energy without entropy = -444.39714547 energy(sigma->0) = -444.41129425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6475610E-05 (-0.8807274E-07)
number of electron 325.9999952 magnetization
augmentation part 9.1449385 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.07801587
-Hartree energ DENC = -36439.40137466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31616076
PAW double counting = 34887.91888884 -34218.32949970
entropy T*S EENTRO = -0.02120735
eigenvalues EBANDS = -2567.86123309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41837511 eV
energy without entropy = -444.39716777 energy(sigma->0) = -444.41130600
--------------------------------------------------------------------------------------------------------
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 -89.5724 2 -89.6226 3 -89.5735 4 -89.5860 5 -89.7124
6 -89.7361 7 -89.4491 8 -89.9182 9 -89.4542 10 -89.9105
11 -90.5421 12 -89.5473 13 -89.5872 14 -89.5492 15 -89.6275
16 -89.7157 17 -89.7204 18 -89.5611 19 -89.9089 20 -89.5673
21 -89.9186 22 -89.5712 23 -89.6305 24 -89.5720 25 -89.5853
26 -89.8644 27 -89.6884 28 -89.4286 29 -89.9202 30 -89.4332
31 -89.9102 32 -89.5503 33 -89.5860 34 -89.5515 35 -89.6333
36 -89.6740 37 -89.8506 38 -89.5922 39 -89.9094 40 -89.5908
41 -89.9185 42 -90.5234 43 -76.5593 44 -76.5794 45 -76.7120
46 -76.7167 47 -76.5122 48 -76.3005 49 -76.7170 50 -76.7135
51 -76.2993 52 -76.5270 53 -76.7100 54 -76.7140 55 -76.5414
56 -76.5464 57 -76.7154 58 -76.7108 59 -39.7959 60 -40.0178
61 -40.0511 62 -39.7408 63 -40.2713 64 -40.0480 65 -40.0224
66 -40.1937 67 -39.7107 68 -40.0222 69 -40.0481 70 -39.7053
71 -40.0508 72 -40.0184 73 -38.6685 74 -68.4410 75 -80.9113
76 -80.5950 77 -80.5929 78 -80.9732 79 -80.0505 80 -79.8162
E-fermi : -0.5262 XC(G=0): -5.5663 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2581 2.00000
2 -25.2145 2.00000
3 -24.6405 2.00000
4 -24.6189 2.00000
5 -24.2873 2.00000
6 -21.4528 2.00000
7 -21.4096 2.00000
8 -21.3447 2.00000
9 -20.9567 2.00000
10 -20.9209 2.00000
11 -20.9203 2.00000
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13 -20.9156 2.00000
14 -20.7773 2.00000
15 -20.7440 2.00000
16 -20.7036 2.00000
17 -20.6084 2.00000
18 -20.5799 2.00000
19 -20.5400 2.00000
20 -20.4796 2.00000
21 -20.4184 2.00000
22 -20.2022 2.00000
23 -16.4880 2.00000
24 -12.0983 2.00000
25 -11.4331 2.00000
26 -11.1103 2.00000
27 -11.0220 2.00000
28 -10.7288 2.00000
29 -10.7135 2.00000
30 -10.4738 2.00000
31 -10.4092 2.00000
32 -10.2104 2.00000
33 -10.1828 2.00000
34 -10.0746 2.00000
35 -10.0581 2.00000
36 -9.9706 2.00000
37 -9.9672 2.00000
38 -9.8281 2.00000
39 -9.7941 2.00000
40 -9.7783 2.00000
41 -9.4994 2.00000
42 -9.4606 2.00000
43 -9.3839 2.00000
44 -9.3672 2.00000
45 -9.2271 2.00000
46 -9.1200 2.00000
47 -9.0554 2.00000
48 -8.8964 2.00000
49 -8.8244 2.00000
50 -8.6723 2.00000
51 -8.6116 2.00000
52 -8.4812 2.00000
53 -8.4283 2.00000
54 -8.2323 2.00000
55 -8.1382 2.00000
56 -8.0322 2.00000
57 -7.9109 2.00000
58 -7.7544 2.00000
59 -7.5813 2.00000
60 -7.5441 2.00000
61 -7.4662 2.00000
62 -7.4311 2.00000
63 -7.3664 2.00000
64 -7.3451 2.00000
65 -7.1181 2.00000
66 -7.0532 2.00000
67 -6.9815 2.00000
68 -6.8795 2.00000
69 -6.8695 2.00000
70 -6.7787 2.00000
71 -6.7201 2.00000
72 -6.6716 2.00000
73 -6.6543 2.00000
74 -6.5796 2.00000
75 -6.5722 2.00000
76 -6.5110 2.00000
77 -6.4350 2.00000
78 -6.3355 2.00000
79 -6.1600 2.00000
80 -6.0886 2.00000
81 -6.0283 2.00000
82 -5.9232 2.00000
83 -5.7858 2.00000
84 -5.7737 2.00000
85 -5.6058 2.00000
86 -5.5702 2.00000
87 -5.5119 2.00000
88 -5.4842 2.00000
89 -5.4417 2.00000
90 -5.4272 2.00000
91 -5.3120 2.00000
92 -5.2236 2.00000
93 -5.1994 2.00000
94 -5.1485 2.00000
95 -5.0495 2.00000
96 -4.9191 2.00000
97 -4.9048 2.00000
98 -4.8221 2.00000
99 -4.7590 2.00000
100 -4.7399 2.00000
101 -4.7385 2.00000
102 -4.7262 2.00000
103 -4.5766 2.00000
104 -4.5478 2.00000
105 -4.4949 2.00000
106 -4.4437 2.00000
107 -4.4323 2.00000
108 -4.4090 2.00000
109 -4.3993 2.00000
110 -4.3815 2.00000
111 -4.3695 2.00000
112 -4.3237 2.00000
113 -4.2960 2.00000
114 -4.2718 2.00000
115 -4.2319 2.00000
116 -4.1797 2.00000
117 -4.1517 2.00000
118 -4.1418 2.00000
119 -4.0766 2.00000
120 -3.9599 2.00000
121 -3.9255 2.00000
122 -3.8999 2.00000
123 -3.8334 2.00000
124 -3.8307 2.00000
125 -3.7500 2.00000
126 -3.5252 2.00000
127 -3.4773 2.00000
128 -3.4588 2.00000
129 -3.4498 2.00000
130 -3.3633 2.00000
131 -3.3006 2.00000
132 -3.2696 2.00000
133 -3.2175 2.00000
134 -3.2009 2.00000
135 -3.1860 2.00000
136 -2.9334 2.00000
137 -2.8946 2.00000
138 -2.5687 2.00000
139 -2.4135 2.00000
140 -2.3851 2.00000
141 -2.3467 2.00000
142 -2.3010 2.00000
143 -2.2047 2.00000
144 -2.1753 2.00000
145 -2.0799 2.00000
146 -2.0706 2.00000
147 -2.0545 2.00000
148 -2.0313 2.00000
149 -1.9894 2.00000
150 -1.9805 2.00000
151 -1.9573 2.00000
152 -1.9020 2.00000
153 -1.8491 2.00000
154 -1.8270 2.00000
155 -1.6996 2.00000
156 -1.6828 2.00000
157 -1.5404 2.00000
158 -1.5282 2.00000
159 -1.4050 2.00000
160 -1.1899 2.00003
161 -1.0038 2.00376
162 -0.7343 2.05773
163 -0.4506 0.40815
164 -0.4160 0.20665
165 0.5652 -0.00000
166 0.8893 -0.00000
167 0.8946 -0.00000
168 0.9569 -0.00000
169 0.9638 -0.00000
170 0.9688 -0.00000
171 1.1373 -0.00000
172 1.1650 -0.00000
173 1.1907 -0.00000
174 1.2538 -0.00000
175 1.3028 -0.00000
176 1.4661 -0.00000
177 1.4811 -0.00000
178 1.6300 -0.00000
179 1.7778 -0.00000
180 1.8182 -0.00000
181 1.9479 -0.00000
182 1.9515 -0.00000
183 2.3223 -0.00000
184 2.3280 -0.00000
185 2.4058 -0.00000
186 2.4791 -0.00000
187 2.4896 -0.00000
188 2.5224 -0.00000
189 2.6490 -0.00000
190 2.7009 -0.00000
191 2.7105 -0.00000
192 2.7415 -0.00000
193 2.7744 -0.00000
194 2.7837 -0.00000
195 2.7969 -0.00000
196 3.0677 -0.00000
197 3.0761 -0.00000
198 3.1440 -0.00000
199 3.2341 -0.00000
200 3.4200 -0.00000
201 3.4244 -0.00000
202 3.4317 -0.00000
203 3.4604 -0.00000
204 3.4645 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2550 2.00000
2 -25.2162 2.00000
3 -24.6400 2.00000
4 -24.6184 2.00000
5 -24.2866 2.00000
6 -21.2953 2.00000
7 -21.2936 2.00000
8 -21.2624 2.00000
9 -21.2606 2.00000
10 -21.1810 2.00000
11 -21.1634 2.00000
12 -20.9562 2.00000
13 -20.6923 2.00000
14 -20.6329 2.00000
15 -20.6007 2.00000
16 -20.5986 2.00000
17 -20.5702 2.00000
18 -20.5604 2.00000
19 -20.5582 2.00000
20 -20.5380 2.00000
21 -20.3767 2.00000
22 -20.3426 2.00000
23 -16.4876 2.00000
24 -11.5750 2.00000
25 -11.5617 2.00000
26 -10.9859 2.00000
27 -10.9336 2.00000
28 -10.7736 2.00000
29 -10.6784 2.00000
30 -10.5722 2.00000
31 -10.5549 2.00000
32 -10.5313 2.00000
33 -10.3951 2.00000
34 -10.3319 2.00000
35 -10.2546 2.00000
36 -10.1181 2.00000
37 -10.0535 2.00000
38 -10.0195 2.00000
39 -9.9835 2.00000
40 -9.5901 2.00000
41 -9.5621 2.00000
42 -9.4200 2.00000
43 -9.3638 2.00000
44 -9.2921 2.00000
45 -9.2325 2.00000
46 -9.1310 2.00000
47 -9.1285 2.00000
48 -9.0835 2.00000
49 -9.0503 2.00000
50 -8.5780 2.00000
51 -8.4538 2.00000
52 -8.3956 2.00000
53 -8.1929 2.00000
54 -8.1890 2.00000
55 -8.1097 2.00000
56 -8.0422 2.00000
57 -7.9798 2.00000
58 -7.8112 2.00000
59 -7.6027 2.00000
60 -7.3594 2.00000
61 -7.3186 2.00000
62 -7.2671 2.00000
63 -7.2600 2.00000
64 -7.1712 2.00000
65 -7.1416 2.00000
66 -7.1204 2.00000
67 -7.0011 2.00000
68 -6.9008 2.00000
69 -6.8764 2.00000
70 -6.6678 2.00000
71 -6.6113 2.00000
72 -6.5074 2.00000
73 -6.4156 2.00000
74 -6.3918 2.00000
75 -6.2860 2.00000
76 -6.1445 2.00000
77 -5.9614 2.00000
78 -5.8351 2.00000
79 -5.8034 2.00000
80 -5.7875 2.00000
81 -5.7418 2.00000
82 -5.7220 2.00000
83 -5.6428 2.00000
84 -5.6306 2.00000
85 -5.5934 2.00000
86 -5.5005 2.00000
87 -5.4284 2.00000
88 -5.4057 2.00000
89 -5.2477 2.00000
90 -5.2055 2.00000
91 -5.1940 2.00000
92 -5.1746 2.00000
93 -5.1131 2.00000
94 -5.1024 2.00000
95 -5.0934 2.00000
96 -4.9619 2.00000
97 -4.9413 2.00000
98 -4.9239 2.00000
99 -4.8885 2.00000
100 -4.8371 2.00000
101 -4.7689 2.00000
102 -4.7471 2.00000
103 -4.7242 2.00000
104 -4.6868 2.00000
105 -4.6565 2.00000
106 -4.6272 2.00000
107 -4.5597 2.00000
108 -4.4976 2.00000
109 -4.4322 2.00000
110 -4.3893 2.00000
111 -4.3675 2.00000
112 -4.3470 2.00000
113 -4.3072 2.00000
114 -4.2955 2.00000
115 -4.2535 2.00000
116 -4.2333 2.00000
117 -4.1990 2.00000
118 -4.1011 2.00000
119 -4.0795 2.00000
120 -4.0356 2.00000
121 -3.9718 2.00000
122 -3.9516 2.00000
123 -3.8496 2.00000
124 -3.8036 2.00000
125 -3.7220 2.00000
126 -3.6904 2.00000
127 -3.6452 2.00000
128 -3.6339 2.00000
129 -3.5719 2.00000
130 -3.5572 2.00000
131 -3.4391 2.00000
132 -3.3932 2.00000
133 -3.2281 2.00000
134 -3.1936 2.00000
135 -3.1041 2.00000
136 -3.0783 2.00000
137 -3.0059 2.00000
138 -3.0040 2.00000
139 -2.8470 2.00000
140 -2.8299 2.00000
141 -2.8204 2.00000
142 -2.7740 2.00000
143 -2.6647 2.00000
144 -2.6165 2.00000
145 -2.5632 2.00000
146 -2.4629 2.00000
147 -2.3947 2.00000
148 -2.3456 2.00000
149 -2.1581 2.00000
150 -2.0709 2.00000
151 -2.0672 2.00000
152 -1.9709 2.00000
153 -1.9552 2.00000
154 -1.9223 2.00000
155 -1.9098 2.00000
156 -1.7815 2.00000
157 -1.7734 2.00000
158 -1.6897 2.00000
159 -1.6646 2.00000
160 -1.6077 2.00000
161 -1.5939 2.00000
162 -1.4538 2.00000
163 -1.4452 2.00000
164 -0.4493 0.39959
165 0.6296 -0.00000
166 0.6347 -0.00000
167 1.1038 -0.00000
168 1.1053 -0.00000
169 1.8018 -0.00000
170 1.8095 -0.00000
171 1.8651 -0.00000
172 1.8733 -0.00000
173 1.8925 -0.00000
174 1.8985 -0.00000
175 2.0514 -0.00000
176 2.0553 -0.00000
177 2.2482 -0.00000
178 2.2580 -0.00000
179 2.4409 -0.00000
180 2.4508 -0.00000
181 2.5196 -0.00000
182 2.5255 -0.00000
183 2.6194 -0.00000
184 2.6322 -0.00000
185 2.6432 -0.00000
186 2.6560 -0.00000
187 2.6583 -0.00000
188 2.6687 -0.00000
189 2.8597 -0.00000
190 2.8610 -0.00000
191 2.8935 -0.00000
192 2.9006 -0.00000
193 3.0717 -0.00000
194 3.0896 -0.00000
195 3.5955 -0.00000
196 3.6000 -0.00000
197 3.6657 -0.00000
198 3.6799 -0.00000
199 3.7480 -0.00000
200 3.7508 -0.00000
201 3.7641 -0.00000
202 3.7703 -0.00000
203 3.8791 -0.00000
204 3.8984 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2575 2.00000
2 -25.2138 2.00000
3 -24.6402 2.00000
4 -24.6187 2.00000
5 -24.2871 2.00000
6 -21.4359 2.00000
7 -21.4274 2.00000
8 -21.3442 2.00000
9 -20.9558 2.00000
10 -20.9205 2.00000
11 -20.9199 2.00000
12 -20.9161 2.00000
13 -20.9158 2.00000
14 -20.7772 2.00000
15 -20.7438 2.00000
16 -20.7079 2.00000
17 -20.6089 2.00000
18 -20.5786 2.00000
19 -20.5344 2.00000
20 -20.4577 2.00000
21 -20.4386 2.00000
22 -20.2036 2.00000
23 -16.4880 2.00000
24 -11.8483 2.00000
25 -11.8197 2.00000
26 -11.2196 2.00000
27 -11.1925 2.00000
28 -10.6261 2.00000
29 -10.5599 2.00000
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31 -10.1820 2.00000
32 -10.0742 2.00000
33 -10.0699 2.00000
34 -10.0098 2.00000
35 -9.9644 2.00000
36 -9.9074 2.00000
37 -9.8872 2.00000
38 -9.8642 2.00000
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40 -9.8040 2.00000
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42 -9.5162 2.00000
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51 -8.5596 2.00000
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54 -8.1992 2.00000
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56 -8.0073 2.00000
57 -8.0034 2.00000
58 -7.9597 2.00000
59 -7.7135 2.00000
60 -7.4866 2.00000
61 -7.4712 2.00000
62 -7.3867 2.00000
63 -7.2343 2.00000
64 -7.1134 2.00000
65 -7.0361 2.00000
66 -7.0188 2.00000
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68 -6.7779 2.00000
69 -6.7067 2.00000
70 -6.6662 2.00000
71 -6.6372 2.00000
72 -6.5896 2.00000
73 -6.5832 2.00000
74 -6.5705 2.00000
75 -6.5549 2.00000
76 -6.5267 2.00000
77 -6.3794 2.00000
78 -6.3572 2.00000
79 -6.2248 2.00000
80 -6.1330 2.00000
81 -6.0122 2.00000
82 -5.9025 2.00000
83 -5.8510 2.00000
84 -5.8288 2.00000
85 -5.7997 2.00000
86 -5.5486 2.00000
87 -5.5354 2.00000
88 -5.4937 2.00000
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90 -5.2693 2.00000
91 -5.1995 2.00000
92 -5.1779 2.00000
93 -5.1610 2.00000
94 -5.1580 2.00000
95 -5.1506 2.00000
96 -5.1313 2.00000
97 -5.0852 2.00000
98 -4.9897 2.00000
99 -4.9713 2.00000
100 -4.8843 2.00000
101 -4.8550 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27730.07079-33110.54535 27101.48703 49.02793 -44.76686 -157.93259
Hartree 32141.27623-26842.94604 31140.97817 44.19636 -47.65205 -98.13911
E(xc) -1327.81287 -1329.46113 -1327.28077 0.03564 0.04099 -0.21430
Local -64113.03869 55674.00110-62475.57039 -103.23987 93.59360 230.75920
n-local 898.59658 906.70587 907.69917 -1.41131 0.18574 -0.18125
augment -27.58089 -17.15633 -25.00874 0.44345 0.12184 5.50752
Kinetic 4551.08133 4556.24341 4512.95839 10.40942 -1.68977 18.67027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8508657 -18.6018202 -20.1804898 -0.5383840 -0.1665070 -1.5302536
in kB -2.1716674 -14.1700704 -15.3726333 -0.4101179 -0.1268379 -1.1656817
external PRESSURE = -10.5714570 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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0.258E+02 0.616E+03 0.505E+02 -.494E+02 -.636E+03 -.566E+02 0.236E+02 0.208E+02 0.614E+01 -.716E-04 0.196E-02 -.261E-03
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.653E+01 -.383E-04 0.134E-02 -.129E-03
-.473E+02 -.451E+03 0.727E+01 0.698E+02 0.471E+03 -.137E+02 -.225E+02 -.208E+02 0.639E+01 -.186E-03 -.307E-02 -.390E-03
0.694E+01 -.204E+03 -.137E+02 -.995E+01 0.197E+03 -.331E+01 0.302E+01 0.644E+01 0.171E+02 -.599E-04 -.326E-02 0.123E-03
0.260E+02 0.619E+03 0.505E+02 -.498E+02 -.640E+03 -.570E+02 0.237E+02 0.210E+02 0.649E+01 -.405E-04 0.120E-02 -.870E-04
0.259E+02 0.615E+03 -.506E+02 -.495E+02 -.636E+03 0.566E+02 0.236E+02 0.207E+02 -.606E+01 -.443E-04 0.181E-02 0.471E-03
0.403E+02 -.851E+02 0.316E+02 -.455E+02 0.860E+02 -.361E+02 0.513E+01 -.843E+00 0.452E+01 -.188E-04 -.498E-03 -.187E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.807E+00 -.466E+01 -.393E-04 0.316E-03 -.264E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.848E+00 0.470E+01 -.160E-04 0.191E-03 -.110E-04
0.421E+02 -.851E+02 -.289E+02 -.472E+02 0.862E+02 0.334E+02 0.513E+01 -.103E+01 -.449E+01 0.992E-04 -.487E-03 -.859E-04
0.450E+02 -.118E+03 -.169E+02 -.514E+02 0.123E+03 0.166E+02 0.617E+01 -.560E+01 0.320E+00 -.248E-04 -.575E-03 0.332E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.827E+00 -.470E+01 0.317E-04 0.182E-03 0.836E-05
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 -.164E-04 0.308E-03 0.543E-04
-.429E+02 -.116E+03 0.174E+02 0.489E+02 0.121E+03 -.172E+02 -.603E+01 -.546E+01 -.237E+00 -.331E-04 -.614E-03 -.511E-05
0.381E+02 -.818E+02 0.300E+02 -.433E+02 0.828E+02 -.344E+02 0.517E+01 -.932E+00 0.440E+01 -.286E-04 -.461E-03 -.274E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 -.182E-04 0.313E-03 -.987E-05
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.838E+00 0.470E+01 0.242E-04 0.188E-03 -.432E-04
0.348E+02 -.845E+02 -.330E+02 -.398E+02 0.855E+02 0.374E+02 0.505E+01 -.924E+00 -.443E+01 -.673E-04 -.480E-03 -.534E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.841E+00 -.470E+01 0.838E-05 0.181E-03 -.133E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 -.560E-04 0.309E-03 0.846E-04
0.102E+02 -.141E+03 -.800E+01 -.108E+02 0.148E+03 0.846E+01 0.546E+00 -.677E+01 -.444E+00 -.375E-04 -.136E-02 0.700E-04
0.687E+01 -.487E+03 -.610E+01 -.637E+01 0.484E+03 0.576E+01 -.505E+00 0.310E+01 0.348E+00 -.161E-04 -.390E-02 0.143E-03
-.207E+03 -.746E+03 -.521E+02 0.248E+03 0.759E+03 0.455E+02 -.412E+02 -.131E+02 0.653E+01 -.496E-04 -.416E-02 0.535E-03
-.529E+02 -.772E+03 0.323E+03 0.639E+02 0.790E+03 -.366E+03 -.109E+02 -.182E+02 0.430E+02 -.516E-04 -.380E-02 -.688E-03
0.511E+02 -.778E+03 -.325E+03 -.612E+02 0.796E+03 0.368E+03 0.101E+02 -.183E+02 -.431E+02 0.280E-03 -.358E-02 0.503E-03
0.203E+03 -.745E+03 0.564E+02 -.244E+03 0.757E+03 -.509E+02 0.409E+02 -.126E+02 -.560E+01 0.738E-04 -.435E-02 -.210E-03
0.196E+03 -.700E+03 -.193E+03 -.209E+03 0.706E+03 0.204E+03 0.123E+02 -.560E+01 -.116E+02 -.579E-02 -.560E-03 0.638E-02
-.208E+03 -.680E+03 0.210E+03 0.221E+03 0.683E+03 -.222E+03 -.126E+02 -.279E+01 0.117E+02 0.608E-02 0.116E-03 -.591E-02
-----------------------------------------------------------------------------------------------
-.744E+02 -.110E+01 0.829E+00 -.853E-13 -.284E-11 0.853E-13 0.743E+02 0.110E+01 -.854E+00 0.558E-04 -.394E-01 0.727E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49704 7.76657 0.68750 0.001666 0.000537 -0.001528
6.49865 9.75144 4.81978 0.002107 0.002482 0.006484
0.74863 7.76722 2.09364 0.001122 0.002407 0.003544
0.75079 9.69801 3.44726 0.000477 0.008074 -0.002226
6.53992 13.69298 4.71227 0.005917 0.021744 0.020980
0.79242 13.60473 3.34781 -0.021380 -0.005375 -0.022678
6.50856 11.59994 0.70345 0.006113 0.012773 -0.008379
6.46966 5.79606 4.78955 0.000318 -0.001772 0.004582
0.75981 11.60417 2.09277 -0.003567 0.005773 0.003761
0.72255 5.77964 3.40556 0.001120 -0.001929 -0.003744
2.64760 16.64620 5.64702 0.023569 -0.008714 0.057150
6.49631 7.78298 6.11499 0.000336 0.002300 -0.002675
6.50648 9.70058 10.17579 0.000037 0.008367 0.006624
0.74973 7.78486 7.51108 0.002716 0.005711 0.003305
0.75816 9.75801 8.80092 0.000927 0.005269 -0.008066
6.50956 13.59599 10.28096 0.007068 0.000949 0.025406
0.75423 13.69047 8.91489 0.005670 0.168802 -0.097434
6.51168 11.74868 6.10187 -0.000849 -0.002494 0.007906
6.46925 5.77715 10.21647 0.000368 -0.001923 0.003847
0.75594 11.75436 7.51373 0.000135 -0.018898 -0.018320
0.72204 5.79637 8.83248 0.000635 -0.001180 -0.005293
2.66395 7.76536 0.68769 0.002150 0.001039 0.001912
2.66952 9.74786 4.81644 -0.005114 0.006335 0.010301
4.58053 7.76387 2.09139 -0.000692 0.002179 0.004014
4.58591 9.69402 3.44388 -0.001982 0.010622 -0.004985
2.72521 13.65198 4.69353 -0.008465 0.035708 0.026480
4.63752 13.59808 3.33087 0.022351 -0.009042 -0.027663
2.67231 11.59616 0.71048 -0.005358 -0.001107 0.004517
2.63930 5.79383 4.78906 0.000627 0.001590 0.005852
4.59489 11.59777 2.08543 0.009730 0.004015 -0.009420
4.55459 5.77685 3.40336 -0.000081 -0.003123 -0.002917
2.66612 7.78057 6.11499 0.002244 0.008031 -0.006280
2.67029 9.70041 10.17861 0.000434 0.000832 0.004438
4.58131 7.78524 7.51319 0.002107 0.003996 0.004307
4.58823 9.75624 8.80665 -0.000766 -0.005816 -0.004842
2.66036 13.58847 10.29486 0.018281 -0.000732 0.025722
4.57185 13.64865 8.93626 0.015725 0.021774 -0.011564
2.67505 11.73785 6.11034 -0.000251 -0.024775 0.008468
2.63661 5.77592 10.21741 0.000770 -0.001828 0.003420
4.59473 11.74253 7.50719 -0.003713 -0.019129 -0.008034
4.55285 5.79619 8.83391 0.001797 -0.000606 -0.006653
4.63097 16.66525 8.03037 -0.059428 0.015734 -0.030070
2.78918 15.02787 5.61372 -0.040375 -0.091512 -0.024337
0.85394 14.93074 2.30788 0.004953 0.000137 0.010837
2.55502 4.49886 5.86931 0.001907 0.002290 -0.003062
0.63778 4.47145 2.34106 0.001385 0.000298 0.002368
2.76598 14.90650 0.49954 -0.001574 -0.004418 -0.010025
0.86151 15.10621 8.04178 0.180385 -0.354672 0.110878
2.55321 4.46844 0.44536 0.001149 0.000068 -0.002878
0.63925 4.50458 7.74827 0.001638 -0.000059 0.002816
6.45816 15.08836 5.60716 -0.025260 -0.039205 -0.014905
4.70196 14.91237 2.28143 0.003253 0.002038 0.013698
6.38620 4.50256 5.87145 0.001178 -0.000612 -0.003057
4.47064 4.46778 2.33987 0.000567 0.000770 0.003148
6.60520 14.92123 0.48128 -0.001145 0.005549 -0.010854
4.53297 15.04427 8.04907 0.007876 -0.084041 0.026386
6.38662 4.47025 0.44511 0.000798 -0.000245 -0.003254
4.47027 4.50514 7.74895 0.001578 0.000022 0.003085
0.08959 15.01985 1.65403 -0.004837 -0.002973 0.003261
7.14708 4.41989 6.52364 0.002307 -0.000185 -0.000922
1.39653 4.38384 1.68899 0.002267 0.000437 -0.001375
2.00247 15.02195 1.14917 -0.003990 0.004827 0.008359
0.12303 15.73844 8.02142 -0.234456 0.176639 0.009327
7.14459 4.38545 1.09872 0.002411 0.000509 -0.000413
1.40053 4.42027 7.09703 0.002440 -0.000234 -0.000676
7.20224 15.72374 5.61709 0.015805 0.020243 -0.011216
3.92688 15.01411 1.64091 -0.005410 0.001654 0.003607
3.31531 4.41602 6.52193 0.002924 0.001645 -0.000334
5.22877 4.38154 1.68681 0.002134 0.001522 0.000454
5.83901 15.02348 1.13485 -0.002336 -0.000717 -0.002456
3.31212 4.38180 1.09749 0.002300 0.000958 0.000620
5.23165 4.42215 7.09748 0.002520 -0.000318 -0.000112
3.51115 18.35780 6.93666 -0.015319 0.095434 0.016090
3.59673 17.32534 6.86795 -0.001961 -0.111490 0.011131
6.19065 17.02483 7.81946 0.004064 -0.000169 -0.013495
2.99832 17.22344 4.20144 0.001778 0.040704 -0.031551
4.30703 17.25030 9.48032 0.003988 0.002704 0.022976
1.07554 16.98612 5.82271 0.025186 -0.016522 -0.047838
3.24239 20.09403 7.22378 -0.026794 0.022560 0.021332
4.42950 20.14601 6.12589 0.061799 0.077766 -0.047865
-----------------------------------------------------------------------------------
total drift: -0.034766 -0.036422 -0.024433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4183751139 eV
energy without entropy= -444.3971677672 energy(sigma->0) = -444.41130600
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.924 0.061 1.708
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.928 0.150 1.787
7 0.725 0.939 0.059 1.723
8 0.706 0.916 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.928 0.151 1.788
17 0.705 0.922 0.159 1.786
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.931 0.062 1.717
26 0.704 0.918 0.164 1.786
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.709 0.930 0.152 1.792
37 0.704 0.919 0.165 1.788
38 0.724 0.921 0.056 1.701
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.486 2.070
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.245 2.940 0.010 4.195
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.977 0.005 4.218
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.150
74 0.959 2.265 0.008 3.232
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.751 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.504 3.556 0.004 5.064
80 1.505 3.545 0.004 5.054
--------------------------------------------------
tot 61.82 110.39 5.00 177.22
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 805.046
User time (sec): 802.811
System time (sec): 2.236
Elapsed time (sec): 805.199
Maximum memory used (kb): 1584004.
Average memory used (kb): N/A
Minor page faults: 171461
Major page faults: 0
Voluntary context switches: 8658