iterations/neb0_image01_iter41_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 17:25:25
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 1.65 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.35 9 2.36
7 0.850 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 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 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 12 2.37 32 2.37 21 2.39
15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.822- 48 1.64 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.37 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 38 2.37 15 2.38 17 2.40
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.37 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 2.35 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
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 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.35 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 0.349 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- 34 2.36 13 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 2.39
38 0.349 0.464 0.564- 40 2.37 23 2.37 20 2.37 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.693- 38 2.37 35 2.37 18 2.37 37 2.39
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 1.63 74 1.69
43 0.363 0.593 0.518- 11 1.63 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 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 0.114 0.596 0.743- 63 1.02 17 1.64
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.65
52 0.613 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 1.68
56 0.592 0.594 0.743- 42 1.63 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 0.013 0.622 0.741- 48 1.02
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 0.152- 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 0.468 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.807 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 0.536- 11 1.62
79 0.423 0.794 0.666- 80 1.63
80 0.579 0.795 0.564- 79 1.63
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)
0.847883510 0.306666640 0.063461180
0.848070540 0.385055770 0.444807130
0.097729770 0.306698890 0.193172950
0.097986000 0.382975600 0.318075560
0.853402320 0.540753420 0.435057300
0.103186110 0.537223180 0.308851220
0.849600720 0.458183850 0.064696540
0.844315920 0.228862040 0.441989380
0.099156710 0.458273830 0.193164810
0.094356250 0.228206750 0.314190390
0.345029350 0.657072070 0.521285410
0.847798410 0.307323660 0.564280390
0.849061420 0.383066750 0.939004290
0.097946040 0.307423490 0.693056800
0.098978280 0.385354670 0.812109780
0.849899100 0.536993870 0.948626040
0.098817430 0.541017200 0.822020910
0.849764040 0.463910430 0.563310860
0.844267280 0.228116430 0.942731990
0.098679860 0.464164890 0.693201570
0.094296290 0.228868180 0.814956840
0.347707900 0.306623330 0.063515430
0.348258120 0.385011310 0.444581050
0.597758660 0.306571560 0.192984180
0.598380090 0.382826580 0.317769560
0.355531710 0.538865070 0.432770640
0.605454890 0.536896900 0.307143040
0.348658970 0.457901980 0.065630650
0.344468450 0.228793680 0.441950270
0.599820780 0.458005770 0.192291660
0.594403230 0.228117670 0.314041330
0.348047870 0.307283350 0.564217580
0.348501430 0.383036020 0.939265350
0.597903330 0.307430030 0.693299080
0.598721560 0.385229520 0.812628100
0.347217870 0.536562320 0.950266900
0.596733020 0.538855010 0.824767830
0.349012200 0.463505940 0.564030970
0.344134470 0.228061860 0.942819680
0.599491710 0.463577390 0.692528380
0.594207590 0.228865200 0.815077440
0.604429500 0.657734920 0.741233530
0.363258970 0.593045270 0.517999610
0.111365700 0.589565520 0.213042210
0.333535910 0.177652240 0.541557110
0.083321150 0.176553770 0.216012490
0.360963200 0.588574770 0.046110130
0.114387390 0.595715690 0.742559140
0.333270470 0.176440750 0.041070910
0.083510840 0.177861850 0.714953430
0.842901050 0.595621740 0.517545900
0.613480190 0.588911840 0.210771450
0.833448300 0.177777360 0.541740720
0.583461400 0.176432730 0.215946580
0.861711200 0.589236610 0.044347400
0.591962560 0.593670350 0.743004380
0.833498230 0.176517130 0.041034810
0.583449290 0.177879220 0.715030560
0.011673890 0.593011970 0.152742520
0.932737040 0.174520320 0.601905320
0.182306180 0.173110490 0.155831150
0.261470850 0.593156680 0.106037030
0.013252810 0.621676910 0.740907760
0.932412820 0.173175220 0.101323260
0.182850970 0.174541070 0.654861070
0.939891510 0.620890300 0.517911790
0.512433910 0.592846810 0.151663850
0.432756080 0.174384390 0.601759400
0.682399310 0.173040570 0.155707500
0.761930550 0.593273840 0.104712120
0.432275040 0.173039030 0.101260230
0.682800450 0.174607990 0.654926780
0.457888370 0.724637940 0.640068220
0.467992890 0.683758740 0.634550010
0.806842000 0.672240430 0.721683610
0.390687620 0.680288230 0.388040700
0.562324240 0.681159480 0.874617630
0.139827630 0.670634780 0.536444670
0.423466080 0.793560220 0.666190210
0.579227890 0.795455030 0.563515670
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)
0.84788351 0.30666664 0.06346118
0.84807054 0.38505577 0.44480713
0.09772977 0.30669889 0.19317295
0.09798600 0.38297560 0.31807556
0.85340232 0.54075342 0.43505730
0.10318611 0.53722318 0.30885122
0.84960072 0.45818385 0.06469654
0.84431592 0.22886204 0.44198938
0.09915671 0.45827383 0.19316481
0.09435625 0.22820675 0.31419039
0.34502935 0.65707207 0.52128541
0.84779841 0.30732366 0.56428039
0.84906142 0.38306675 0.93900429
0.09794604 0.30742349 0.69305680
0.09897828 0.38535467 0.81210978
0.84989910 0.53699387 0.94862604
0.09881743 0.54101720 0.82202091
0.84976404 0.46391043 0.56331086
0.84426728 0.22811643 0.94273199
0.09867986 0.46416489 0.69320157
0.09429629 0.22886818 0.81495684
0.34770790 0.30662333 0.06351543
0.34825812 0.38501131 0.44458105
0.59775866 0.30657156 0.19298418
0.59838009 0.38282658 0.31776956
0.35553171 0.53886507 0.43277064
0.60545489 0.53689690 0.30714304
0.34865897 0.45790198 0.06563065
0.34446845 0.22879368 0.44195027
0.59982078 0.45800577 0.19229166
0.59440323 0.22811767 0.31404133
0.34804787 0.30728335 0.56421758
0.34850143 0.38303602 0.93926535
0.59790333 0.30743003 0.69329908
0.59872156 0.38522952 0.81262810
0.34721787 0.53656232 0.95026690
0.59673302 0.53885501 0.82476783
0.34901220 0.46350594 0.56403097
0.34413447 0.22806186 0.94281968
0.59949171 0.46357739 0.69252838
0.59420759 0.22886520 0.81507744
0.60442950 0.65773492 0.74123353
0.36325897 0.59304527 0.51799961
0.11136570 0.58956552 0.21304221
0.33353591 0.17765224 0.54155711
0.08332115 0.17655377 0.21601249
0.36096320 0.58857477 0.04611013
0.11438739 0.59571569 0.74255914
0.33327047 0.17644075 0.04107091
0.08351084 0.17786185 0.71495343
0.84290105 0.59562174 0.51754590
0.61348019 0.58891184 0.21077145
0.83344830 0.17777736 0.54174072
0.58346140 0.17643273 0.21594658
0.86171120 0.58923661 0.04434740
0.59196256 0.59367035 0.74300438
0.83349823 0.17651713 0.04103481
0.58344929 0.17787922 0.71503056
0.01167389 0.59301197 0.15274252
0.93273704 0.17452032 0.60190532
0.18230618 0.17311049 0.15583115
0.26147085 0.59315668 0.10603703
0.01325281 0.62167691 0.74090776
0.93241282 0.17317522 0.10132326
0.18285097 0.17454107 0.65486107
0.93989151 0.62089030 0.51791179
0.51243391 0.59284681 0.15166385
0.43275608 0.17438439 0.60175940
0.68239931 0.17304057 0.15570750
0.76193055 0.59327384 0.10471212
0.43227504 0.17303903 0.10126023
0.68280045 0.17460799 0.65492678
0.45788837 0.72463794 0.64006822
0.46799289 0.68375874 0.63455001
0.80684200 0.67224043 0.72168361
0.39068762 0.68028823 0.38804070
0.56232424 0.68115948 0.87461763
0.13982763 0.67063478 0.53644467
0.42346608 0.79356022 0.66619021
0.57922789 0.79545503 0.56351567
position of ions in cartesian coordinates (Angst):
6.49741613 7.76670066 0.68774531
6.49884936 9.75199944 4.82049052
0.74891300 7.76751743 2.09346548
0.75087652 9.69931664 3.44706754
6.53970732 13.69522927 4.71482907
0.79072548 13.60582170 3.34710097
6.51057528 11.60405582 0.70113323
6.47007733 5.79620580 4.78995383
0.75984778 11.60633467 2.09337727
0.72306138 5.77960979 3.40496295
2.64399441 16.64113866 5.64930552
6.49676400 7.78334048 6.11525330
6.50644257 9.70162512 10.17623363
0.75057030 7.78586879 7.51083674
0.75848046 9.75956944 8.80104483
6.51286179 13.60001415 10.28050704
0.75724785 13.70190981 8.90845433
6.51182681 11.74908833 6.10474625
6.46970459 5.77732233 10.21663169
0.75619364 11.75553284 7.51240565
0.72260190 5.79636130 8.83189916
2.66452041 7.76560378 0.68833323
2.66873680 9.75087344 4.81804043
4.58068439 7.76429264 2.09141973
4.58544647 9.69554253 3.44375134
2.72447505 13.64740454 4.69004795
4.63966137 13.59755827 3.32858898
2.67180855 11.59691713 0.71125642
2.63969618 5.79447450 4.78952998
4.59648662 11.59954573 2.08391472
4.55497139 5.77735373 3.40334754
2.66712563 7.78231958 6.11457261
2.67060131 9.70084685 10.17906281
4.58179301 7.78603443 7.51346239
4.58806319 9.75639987 8.80666200
2.66076526 13.58908463 10.29828946
4.57282481 13.64714975 8.93822341
2.67451539 11.73884414 6.11255027
2.63713686 5.77594028 10.21758201
4.59396492 11.74065369 7.50511011
4.55347218 5.79628583 8.83320614
4.63180370 16.65792613 8.03294049
2.78368981 15.01958312 5.61369645
0.85340650 14.93145427 2.30879382
2.55591903 4.49925616 5.86899521
0.63849830 4.47143609 2.34098352
2.76609710 14.90636234 0.49970747
0.87656201 15.08721471 8.04730647
2.55388494 4.46857372 0.44509613
0.63995192 4.50456479 7.74813621
6.45923504 15.08483531 5.60877948
4.70116004 14.91489904 2.28418500
6.38679767 4.50242497 5.87098504
4.47112305 4.46837061 2.34026923
6.60337910 14.92312423 0.48060430
4.53626829 15.03541402 8.05213165
6.38718029 4.47050814 0.44470491
4.47103025 4.50500470 7.74897209
0.08945819 15.01873975 1.65531040
7.14765721 4.41993653 6.52300445
1.39703049 4.38423089 1.68878269
2.00367727 15.02240471 1.14915086
0.10155761 15.74471376 8.02941003
7.14517268 4.38587026 1.09806651
1.40120527 4.42046205 7.09689968
7.20248263 15.72479192 5.61274473
3.92683230 15.01455688 1.64362058
3.31625312 4.41649394 6.52142308
5.22929415 4.38246008 1.68744266
5.83875000 15.02537193 1.13479247
3.31256686 4.38242108 1.09738344
5.23236813 4.42215688 7.09761180
3.50884437 18.35232540 6.93658572
3.58627632 17.31701060 6.87678344
6.18291093 17.02529558 7.82107292
2.99387830 17.22911577 4.20529796
4.30914688 17.25118122 9.47845866
1.07151311 16.98463057 5.81359036
3.24506292 20.09786484 7.21967652
4.43868124 20.14585318 6.10696583
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2356
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088308E+04 (-0.1160624E+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 = 21730.14940355
-Hartree energ DENC = -35913.97541889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67348644
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00438935
eigenvalues EBANDS = -537.63135501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.30785832 eV
energy without entropy = 2088.30346897 energy(sigma->0) = 2088.30639521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228819E+04 (-0.2139751E+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 = 21730.14940355
-Hartree energ DENC = -35913.97541889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67348644
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659381
eigenvalues EBANDS = -2766.45268099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.51126320 eV
energy without entropy = -140.51785701 energy(sigma->0) = -140.51346114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3212884E+03 (-0.3175884E+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 = 21730.14940355
-Hartree energ DENC = -35913.97541889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67348644
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00020207
eigenvalues EBANDS = -3087.73423959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.79961768 eV
energy without entropy = -461.79941561 energy(sigma->0) = -461.79955033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1358249E+02 (-0.1335034E+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 = 21730.14940355
-Hartree energ DENC = -35913.97541889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67348644
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01656376
eigenvalues EBANDS = -3101.30036667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.38210645 eV
energy without entropy = -475.36554269 energy(sigma->0) = -475.37658520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4899070E+00 (-0.4896284E+00)
number of electron 325.9999963 magnetization
augmentation part 12.3558575 magnetization
Broyden mixing:
rms(total) = 0.43473E+01 rms(broyden)= 0.43443E+01
rms(prec ) = 0.45541E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -35913.97541889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67348644
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01912454
eigenvalues EBANDS = -3101.78771285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.87201340 eV
energy without entropy = -475.85288886 energy(sigma->0) = -475.86563856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1798159E+02 (-0.2050457E+02)
number of electron 325.9999926 magnetization
augmentation part 7.8726921 magnetization
Broyden mixing:
rms(total) = 0.41079E+01 rms(broyden)= 0.41060E+01
rms(prec ) = 0.45042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5406
0.5406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36297.59005500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06254143
PAW double counting = 19971.12091711 -19302.77636958
entropy T*S EENTRO = 0.03276267
eigenvalues EBANDS = -2720.77149584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.89042146 eV
energy without entropy = -457.92318413 energy(sigma->0) = -457.90134235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.7602734E+01 (-0.4203088E+01)
number of electron 325.9999982 magnetization
augmentation part 9.4182436 magnetization
Broyden mixing:
rms(total) = 0.20040E+01 rms(broyden)= 0.20015E+01
rms(prec ) = 0.21024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7722
1.1563 0.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36339.89668334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.42812551
PAW double counting = 23612.49679657 -22942.08522454
entropy T*S EENTRO = -0.02938534
eigenvalues EBANDS = -2671.23259373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.28768712 eV
energy without entropy = -450.25830177 energy(sigma->0) = -450.27789200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4566706E+01 (-0.8158321E+00)
number of electron 325.9999978 magnetization
augmentation part 9.5092082 magnetization
Broyden mixing:
rms(total) = 0.11361E+01 rms(broyden)= 0.11360E+01
rms(prec ) = 0.12356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
0.4251 0.9371 1.9927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36384.48376518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.01002238
PAW double counting = 29074.41374530 -28404.78845042
entropy T*S EENTRO = -0.02358028
eigenvalues EBANDS = -2625.88023064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72098109 eV
energy without entropy = -445.69740082 energy(sigma->0) = -445.71312100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.6084306E+00 (-0.2119877E+01)
number of electron 325.9999949 magnetization
augmentation part 8.8887096 magnetization
Broyden mixing:
rms(total) = 0.98630E+00 rms(broyden)= 0.97857E+00
rms(prec ) = 0.10253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
1.9977 0.9661 0.3937 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36420.04559078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39488160
PAW double counting = 34737.96743864 -34069.39688538
entropy T*S EENTRO = 0.02927983
eigenvalues EBANDS = -2596.30981330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.32941164 eV
energy without entropy = -446.35869147 energy(sigma->0) = -446.33917159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5114969E+00 (-0.1488187E+00)
number of electron 325.9999953 magnetization
augmentation part 8.9045347 magnetization
Broyden mixing:
rms(total) = 0.84316E+00 rms(broyden)= 0.84278E+00
rms(prec ) = 0.87965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
1.8669 0.9534 0.4354 0.7405 0.7405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36420.48975357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54130993
PAW double counting = 34883.39998159 -34214.63365983
entropy T*S EENTRO = 0.03733388
eigenvalues EBANDS = -2595.70440450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81791475 eV
energy without entropy = -445.85524862 energy(sigma->0) = -445.83035937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.7037873E+00 (-0.4920318E-01)
number of electron 325.9999953 magnetization
augmentation part 8.9271113 magnetization
Broyden mixing:
rms(total) = 0.64067E+00 rms(broyden)= 0.64064E+00
rms(prec ) = 0.68248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
2.1014 2.1014 0.4478 1.0248 0.9324 0.6490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36414.96439383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14480733
PAW double counting = 34314.36692220 -33645.10894071
entropy T*S EENTRO = 0.00339144
eigenvalues EBANDS = -2600.58719166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11412748 eV
energy without entropy = -445.11751892 energy(sigma->0) = -445.11525796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.9109161E-01 (-0.4551912E+00)
number of electron 325.9999990 magnetization
augmentation part 9.7382564 magnetization
Broyden mixing:
rms(total) = 0.14477E+01 rms(broyden)= 0.14373E+01
rms(prec ) = 0.15740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0003
2.2395 1.2676 1.0811 0.8167 0.8167 0.4260 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36422.52034440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13384770
PAW double counting = 34031.61079840 -33361.69728317
entropy T*S EENTRO = 0.02335228
eigenvalues EBANDS = -2593.60468443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02303587 eV
energy without entropy = -445.04638815 energy(sigma->0) = -445.03081996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6487334E+00 (-0.5713890E+00)
number of electron 325.9999955 magnetization
augmentation part 9.0025882 magnetization
Broyden mixing:
rms(total) = 0.34745E+00 rms(broyden)= 0.31670E+00
rms(prec ) = 0.36066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0261
2.4642 0.9621 0.9621 1.1296 1.1296 0.8654 0.4406 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36420.58148420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92333688
PAW double counting = 34624.86224998 -33955.20934573
entropy T*S EENTRO = 0.01462767
eigenvalues EBANDS = -2595.41496480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37430245 eV
energy without entropy = -444.38893012 energy(sigma->0) = -444.37917834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1374881E+00 (-0.1836529E-01)
number of electron 325.9999955 magnetization
augmentation part 8.9732590 magnetization
Broyden mixing:
rms(total) = 0.33653E+00 rms(broyden)= 0.33531E+00
rms(prec ) = 0.37928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
2.3988 1.0093 1.0093 1.1683 1.1683 0.8618 0.4332 0.5509 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36425.94223922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07934459
PAW double counting = 34906.07710831 -34236.51195851
entropy T*S EENTRO = 0.02027922
eigenvalues EBANDS = -2590.26560267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51179052 eV
energy without entropy = -444.53206975 energy(sigma->0) = -444.51855027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1069597E+00 (-0.2652914E-02)
number of electron 325.9999956 magnetization
augmentation part 9.0094345 magnetization
Broyden mixing:
rms(total) = 0.26931E+00 rms(broyden)= 0.26930E+00
rms(prec ) = 0.30601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
2.3979 1.2570 1.2570 0.9974 0.9974 0.8120 0.4401 0.6405 0.6405 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36428.14914899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04146454
PAW double counting = 34878.51535254 -34208.91523768
entropy T*S EENTRO = 0.00011446
eigenvalues EBANDS = -2587.92865343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40483081 eV
energy without entropy = -444.40494527 energy(sigma->0) = -444.40486897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4272769E-01 (-0.1019517E-02)
number of electron 325.9999959 magnetization
augmentation part 9.0817340 magnetization
Broyden mixing:
rms(total) = 0.12802E+00 rms(broyden)= 0.12713E+00
rms(prec ) = 0.14684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
2.3961 1.3827 1.3827 1.0863 1.0863 0.7920 0.7920 0.7583 0.4384 0.5991
0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36430.68504857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04711066
PAW double counting = 34879.30921684 -34209.70062286
entropy T*S EENTRO = -0.02716240
eigenvalues EBANDS = -2585.33687455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36210312 eV
energy without entropy = -444.33494072 energy(sigma->0) = -444.35304898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1126469E-01 (-0.4260647E-03)
number of electron 325.9999959 magnetization
augmentation part 9.0789240 magnetization
Broyden mixing:
rms(total) = 0.13514E+00 rms(broyden)= 0.13511E+00
rms(prec ) = 0.15474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
2.5985 1.6559 1.6559 1.7419 0.8912 0.8912 0.7529 0.7529 0.8719 0.7195
0.4392 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36432.60926244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09129440
PAW double counting = 34908.15936600 -34238.56564252
entropy T*S EENTRO = -0.02586207
eigenvalues EBANDS = -2583.45453893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37336780 eV
energy without entropy = -444.34750573 energy(sigma->0) = -444.36474711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7723409E-02 (-0.2384226E-01)
number of electron 325.9999963 magnetization
augmentation part 9.1605323 magnetization
Broyden mixing:
rms(total) = 0.60922E-01 rms(broyden)= 0.56792E-01
rms(prec ) = 0.62601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1098
2.4567 2.4567 1.5939 1.5939 0.9047 0.9047 0.9311 0.9311 0.7072 0.7072
0.4397 0.5293 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36440.72890123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24095655
PAW double counting = 35000.02259901 -34330.45370689
entropy T*S EENTRO = -0.01942035
eigenvalues EBANDS = -2575.45844924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36564440 eV
energy without entropy = -444.34622404 energy(sigma->0) = -444.35917094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1014135E-01 (-0.5687044E-03)
number of electron 325.9999963 magnetization
augmentation part 9.1547688 magnetization
Broyden mixing:
rms(total) = 0.34185E-01 rms(broyden)= 0.34127E-01
rms(prec ) = 0.37773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0819
2.4883 2.4883 1.5771 1.5771 1.0217 1.0217 0.8995 0.8995 0.6804 0.6804
0.5505 0.5505 0.4391 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36441.33324486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22538286
PAW double counting = 34978.02014547 -34308.44521721
entropy T*S EENTRO = -0.01867605
eigenvalues EBANDS = -2574.85545371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37578575 eV
energy without entropy = -444.35710970 energy(sigma->0) = -444.36956040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2899119E-03 (-0.6724594E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1502525 magnetization
Broyden mixing:
rms(total) = 0.21713E-01 rms(broyden)= 0.21704E-01
rms(prec ) = 0.24417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
2.5143 2.5143 1.4982 1.4982 1.5450 0.9515 0.9515 0.9927 0.9081 0.9081
0.6976 0.6976 0.4395 0.5536 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36441.93464473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23784427
PAW double counting = 34980.54454777 -34310.97184569
entropy T*S EENTRO = -0.01877612
eigenvalues EBANDS = -2574.26389910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37549584 eV
energy without entropy = -444.35671972 energy(sigma->0) = -444.36923713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1396591E-02 (-0.4519017E-04)
number of electron 325.9999963 magnetization
augmentation part 9.1489161 magnetization
Broyden mixing:
rms(total) = 0.17531E-01 rms(broyden)= 0.17528E-01
rms(prec ) = 0.19993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
2.5557 2.5557 1.8374 1.8374 1.4486 1.4486 0.9235 0.9235 0.8474 0.8474
0.8438 0.6959 0.6959 0.4394 0.2718 0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36443.24886360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26291344
PAW double counting = 34974.33179040 -34304.75612816
entropy T*S EENTRO = -0.01882334
eigenvalues EBANDS = -2572.97905892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37689243 eV
energy without entropy = -444.35806908 energy(sigma->0) = -444.37061798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4836941E-03 (-0.2282825E-04)
number of electron 325.9999962 magnetization
augmentation part 9.1457899 magnetization
Broyden mixing:
rms(total) = 0.11888E-01 rms(broyden)= 0.11858E-01
rms(prec ) = 0.13370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.8889 2.7277 1.9754 1.9754 1.3640 1.3640 0.9145 0.9145 0.8081 0.8081
0.2718 0.6834 0.6834 0.4394 0.8522 0.7343 0.5539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36443.55058625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26316143
PAW double counting = 34961.99078343 -34292.40829550
entropy T*S EENTRO = -0.01907600
eigenvalues EBANDS = -2572.68464099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37737612 eV
energy without entropy = -444.35830012 energy(sigma->0) = -444.37101745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.6300552E-03 (-0.6014967E-05)
number of electron 325.9999963 magnetization
augmentation part 9.1472562 magnetization
Broyden mixing:
rms(total) = 0.14687E-01 rms(broyden)= 0.14687E-01
rms(prec ) = 0.16451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
2.7933 2.5483 2.0677 2.0677 1.6091 1.1605 1.1605 0.9604 0.9604 0.9236
0.9236 0.8448 0.8448 0.6969 0.6969 0.4394 0.2718 0.5631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36443.85394667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26056304
PAW double counting = 34955.16135132 -34285.57681873
entropy T*S EENTRO = -0.01899366
eigenvalues EBANDS = -2572.38143923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37800618 eV
energy without entropy = -444.35901252 energy(sigma->0) = -444.37167496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1818044E-03 (-0.1458140E-04)
number of electron 325.9999962 magnetization
augmentation part 9.1431149 magnetization
Broyden mixing:
rms(total) = 0.39033E-02 rms(broyden)= 0.37218E-02
rms(prec ) = 0.41820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
2.8924 2.4231 2.0651 2.0651 1.3819 1.3819 1.2830 0.9514 0.9514 0.9558
0.9558 0.2718 0.6928 0.6928 0.7344 0.7344 0.7148 0.4394 0.5634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36444.05582711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26262862
PAW double counting = 34953.26014548 -34283.67636843
entropy T*S EENTRO = -0.01962286
eigenvalues EBANDS = -2572.18042143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37818798 eV
energy without entropy = -444.35856513 energy(sigma->0) = -444.37164703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3224149E-03 (-0.4508380E-05)
number of electron 325.9999962 magnetization
augmentation part 9.1413779 magnetization
Broyden mixing:
rms(total) = 0.18147E-02 rms(broyden)= 0.17402E-02
rms(prec ) = 0.19794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
3.2637 2.5447 2.1485 2.1485 1.6132 1.6132 1.0060 1.0060 0.9337 0.9337
0.8988 0.8988 0.9456 0.9456 0.6943 0.6943 0.7298 0.2718 0.4394 0.5635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36444.25130185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26721778
PAW double counting = 34955.36852182 -34285.78648555
entropy T*S EENTRO = -0.01981241
eigenvalues EBANDS = -2571.98792794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37851040 eV
energy without entropy = -444.35869798 energy(sigma->0) = -444.37190626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3349918E-03 (-0.6716971E-05)
number of electron 325.9999962 magnetization
augmentation part 9.1410242 magnetization
Broyden mixing:
rms(total) = 0.10790E-02 rms(broyden)= 0.10755E-02
rms(prec ) = 0.12682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
3.1113 2.7395 2.1833 2.1833 1.7200 1.7200 1.2610 1.2610 0.9775 0.9775
0.8979 0.8979 0.8414 0.8414 0.8570 0.8570 0.6951 0.6951 0.2718 0.4394
0.5630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36444.60949111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26969158
PAW double counting = 34955.48231164 -34285.89986353
entropy T*S EENTRO = -0.01981561
eigenvalues EBANDS = -2571.63295610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37884539 eV
energy without entropy = -444.35902978 energy(sigma->0) = -444.37224019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1627976E-03 (-0.3352530E-05)
number of electron 325.9999962 magnetization
augmentation part 9.1412526 magnetization
Broyden mixing:
rms(total) = 0.16389E-02 rms(broyden)= 0.16384E-02
rms(prec ) = 0.17935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
4.7153 2.5849 2.5849 2.1338 2.1338 1.4439 1.4439 0.9768 0.9768 0.9285
0.9285 0.9777 0.9777 0.8807 0.8807 0.8695 0.6955 0.6955 0.2718 0.4394
0.7194 0.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36444.80293547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27033741
PAW double counting = 34955.45638459 -34285.87359301
entropy T*S EENTRO = -0.01980732
eigenvalues EBANDS = -2571.44067215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37900819 eV
energy without entropy = -444.35920087 energy(sigma->0) = -444.37240575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.7320461E-04 (-0.1755735E-05)
number of electron 325.9999962 magnetization
augmentation part 9.1408553 magnetization
Broyden mixing:
rms(total) = 0.76768E-03 rms(broyden)= 0.76216E-03
rms(prec ) = 0.81803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
5.4169 2.4855 2.4855 2.1723 2.1723 1.4004 1.4004 1.1074 1.1074 0.9393
0.9393 0.2718 0.9129 0.9129 0.4394 0.9254 0.9254 0.8616 0.6939 0.6939
0.7429 0.7429 0.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36444.97150748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27225584
PAW double counting = 34955.89046954 -34286.30842551
entropy T*S EENTRO = -0.01987215
eigenvalues EBANDS = -2571.27327939
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37908139 eV
energy without entropy = -444.35920924 energy(sigma->0) = -444.37245734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1360638E-04 (-0.1632031E-05)
number of electron 325.9999962 magnetization
augmentation part 9.1407353 magnetization
Broyden mixing:
rms(total) = 0.75893E-03 rms(broyden)= 0.75450E-03
rms(prec ) = 0.80742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
5.6359 2.5977 2.5977 2.2285 2.2285 1.4841 1.4841 1.0461 1.0461 0.9250
0.9250 0.9964 0.9964 0.2718 0.4394 0.6953 0.6953 0.8467 0.8467 0.9274
0.9274 0.8813 0.7300 0.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36444.98821661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27147876
PAW double counting = 34955.15463258 -34285.57238180
entropy T*S EENTRO = -0.01991247
eigenvalues EBANDS = -2571.25597321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37909500 eV
energy without entropy = -444.35918252 energy(sigma->0) = -444.37245751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1495862E-04 (-0.2348232E-06)
number of electron 325.9999962 magnetization
augmentation part 9.1408484 magnetization
Broyden mixing:
rms(total) = 0.51158E-03 rms(broyden)= 0.51155E-03
rms(prec ) = 0.54958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
6.5090 2.6517 2.1884 2.1884 2.0242 2.0242 1.5950 1.5950 1.0379 1.0379
0.9282 0.9282 0.9423 0.9423 0.2718 0.9603 0.9603 0.4394 0.6948 0.6948
0.8168 0.8168 0.8057 0.8057 0.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36445.00520295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27080846
PAW double counting = 34954.71921380 -34285.13636440
entropy T*S EENTRO = -0.01989885
eigenvalues EBANDS = -2571.23894378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37910996 eV
energy without entropy = -444.35921111 energy(sigma->0) = -444.37247701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1780143E-04 (-0.2531291E-06)
number of electron 325.9999962 magnetization
augmentation part 9.1413829 magnetization
Broyden mixing:
rms(total) = 0.70458E-03 rms(broyden)= 0.69707E-03
rms(prec ) = 0.78279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
6.8300 2.7009 2.7009 2.1433 2.1433 2.0673 1.6125 1.6125 1.0389 1.0389
0.9373 0.9373 1.0238 1.0238 0.2718 0.4394 0.9726 0.9726 0.6949 0.6949
0.8430 0.8430 0.8842 0.8098 0.8098 0.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36445.01849768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26966526
PAW double counting = 34954.12429936 -34284.54064178
entropy T*S EENTRO = -0.01982398
eigenvalues EBANDS = -2571.22540668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37912776 eV
energy without entropy = -444.35930378 energy(sigma->0) = -444.37251976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9014944E-05 (-0.4993411E-07)
number of electron 325.9999962 magnetization
augmentation part 9.1413829 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21730.14940355
-Hartree energ DENC = -36445.02518066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26996223
PAW double counting = 34954.50459294 -34284.92108479
entropy T*S EENTRO = -0.01985688
eigenvalues EBANDS = -2571.21884737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37913677 eV
energy without entropy = -444.35927989 energy(sigma->0) = -444.37251781
--------------------------------------------------------------------------------------------------------
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 -89.5805 2 -89.6287 3 -89.5813 4 -89.5942 5 -89.7259
6 -89.7444 7 -89.4574 8 -89.9239 9 -89.4617 10 -89.9169
11 -90.5655 12 -89.5534 13 -89.5949 14 -89.5542 15 -89.6322
16 -89.7196 17 -89.7032 18 -89.5686 19 -89.9151 20 -89.5657
21 -89.9236 22 -89.5780 23 -89.6360 24 -89.5790 25 -89.5939
26 -89.8684 27 -89.6970 28 -89.4348 29 -89.9256 30 -89.4423
31 -89.9152 32 -89.5564 33 -89.5938 34 -89.5574 35 -89.6393
36 -89.6705 37 -89.8526 38 -89.5967 39 -89.9149 40 -89.5974
41 -89.9239 42 -90.5649 43 -76.5796 44 -76.6012 45 -76.7184
46 -76.7240 47 -76.5339 48 -76.4179 49 -76.7236 50 -76.7189
51 -76.3485 52 -76.5448 53 -76.7167 54 -76.7210 55 -76.5656
56 -76.6031 57 -76.7228 58 -76.7171 59 -39.8279 60 -40.0256
61 -40.0591 62 -39.7740 63 -39.9468 64 -40.0570 65 -40.0283
66 -40.2170 67 -39.7388 68 -40.0292 69 -40.0569 70 -39.7375
71 -40.0585 72 -40.0259 73 -38.6476 74 -68.4590 75 -81.0299
76 -80.5861 77 -80.6187 78 -80.9988 79 -79.9339 80 -79.7017
E-fermi : -0.5428 XC(G=0): -5.5682 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3327 2.00000
2 -25.2719 2.00000
3 -24.6725 2.00000
4 -24.6300 2.00000
5 -24.0874 2.00000
6 -21.4601 2.00000
7 -21.4171 2.00000
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10 -20.9286 2.00000
11 -20.9235 2.00000
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16 -20.7478 2.00000
17 -20.6462 2.00000
18 -20.6195 2.00000
19 -20.5719 2.00000
20 -20.4882 2.00000
21 -20.4266 2.00000
22 -20.2334 2.00000
23 -16.4925 2.00000
24 -12.1035 2.00000
25 -11.4387 2.00000
26 -11.1141 2.00000
27 -11.0305 2.00000
28 -10.7398 2.00000
29 -10.7213 2.00000
30 -10.4845 2.00000
31 -10.4204 2.00000
32 -10.2234 2.00000
33 -10.1829 2.00000
34 -10.0840 2.00000
35 -10.0655 2.00000
36 -9.9781 2.00000
37 -9.9740 2.00000
38 -9.8371 2.00000
39 -9.8089 2.00000
40 -9.7880 2.00000
41 -9.5101 2.00000
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50 -8.6938 2.00000
51 -8.6274 2.00000
52 -8.4941 2.00000
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55 -8.1506 2.00000
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63 -7.3723 2.00000
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66 -7.0626 2.00000
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69 -6.8794 2.00000
70 -6.7863 2.00000
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73 -6.5885 2.00000
74 -6.5813 2.00000
75 -6.5284 2.00000
76 -6.4989 2.00000
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78 -6.3471 2.00000
79 -6.1753 2.00000
80 -6.1060 2.00000
81 -6.0540 2.00000
82 -5.9580 2.00000
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84 -5.8031 2.00000
85 -5.6328 2.00000
86 -5.6010 2.00000
87 -5.5286 2.00000
88 -5.4979 2.00000
89 -5.4516 2.00000
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91 -5.3189 2.00000
92 -5.2524 2.00000
93 -5.2232 2.00000
94 -5.1897 2.00000
95 -5.0722 2.00000
96 -4.9339 2.00000
97 -4.9281 2.00000
98 -4.8366 2.00000
99 -4.7759 2.00000
100 -4.7466 2.00000
101 -4.7464 2.00000
102 -4.7437 2.00000
103 -4.5961 2.00000
104 -4.5811 2.00000
105 -4.5212 2.00000
106 -4.4909 2.00000
107 -4.4454 2.00000
108 -4.4299 2.00000
109 -4.4182 2.00000
110 -4.3829 2.00000
111 -4.3458 2.00000
112 -4.3344 2.00000
113 -4.2788 2.00000
114 -4.2466 2.00000
115 -4.2125 2.00000
116 -4.1823 2.00000
117 -4.1568 2.00000
118 -4.1341 2.00000
119 -4.1197 2.00000
120 -3.9826 2.00000
121 -3.9532 2.00000
122 -3.9323 2.00000
123 -3.8411 2.00000
124 -3.8382 2.00000
125 -3.7800 2.00000
126 -3.5458 2.00000
127 -3.4894 2.00000
128 -3.4651 2.00000
129 -3.4591 2.00000
130 -3.3837 2.00000
131 -3.3115 2.00000
132 -3.2876 2.00000
133 -3.2288 2.00000
134 -3.2114 2.00000
135 -3.2017 2.00000
136 -2.9392 2.00000
137 -2.9013 2.00000
138 -2.5204 2.00000
139 -2.4200 2.00000
140 -2.3923 2.00000
141 -2.3090 2.00000
142 -2.2789 2.00000
143 -2.2101 2.00000
144 -2.1737 2.00000
145 -2.0828 2.00000
146 -2.0759 2.00000
147 -2.0591 2.00000
148 -2.0420 2.00000
149 -1.9970 2.00000
150 -1.9878 2.00000
151 -1.9620 2.00000
152 -1.9076 2.00000
153 -1.8576 2.00000
154 -1.8320 2.00000
155 -1.7098 2.00000
156 -1.6897 2.00000
157 -1.5482 2.00000
158 -1.5330 2.00000
159 -1.4064 2.00000
160 -1.1919 2.00004
161 -0.9988 2.00585
162 -0.7360 2.04234
163 -0.4693 0.42179
164 -0.4208 0.15111
165 0.5593 -0.00000
166 0.8857 -0.00000
167 0.8915 -0.00000
168 0.9524 -0.00000
169 0.9566 -0.00000
170 0.9607 -0.00000
171 1.1312 -0.00000
172 1.1589 -0.00000
173 1.1830 -0.00000
174 1.2458 -0.00000
175 1.2944 -0.00000
176 1.4620 -0.00000
177 1.4757 -0.00000
178 1.6249 -0.00000
179 1.7720 -0.00000
180 1.8125 -0.00000
181 1.9477 -0.00000
182 1.9482 -0.00000
183 2.3156 -0.00000
184 2.3223 -0.00000
185 2.4000 -0.00000
186 2.4716 -0.00000
187 2.4848 -0.00000
188 2.5144 -0.00000
189 2.6433 -0.00000
190 2.6932 -0.00000
191 2.7008 -0.00000
192 2.7359 -0.00000
193 2.7656 -0.00000
194 2.7786 -0.00000
195 2.7897 -0.00000
196 3.0635 -0.00000
197 3.0711 -0.00000
198 3.1415 -0.00000
199 3.2260 -0.00000
200 3.4134 -0.00000
201 3.4244 -0.00000
202 3.4278 -0.00000
203 3.4540 -0.00000
204 3.4658 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3304 2.00000
2 -25.2729 2.00000
3 -24.6720 2.00000
4 -24.6296 2.00000
5 -24.0867 2.00000
6 -21.3026 2.00000
7 -21.3012 2.00000
8 -21.2699 2.00000
9 -21.2683 2.00000
10 -21.2089 2.00000
11 -21.1896 2.00000
12 -20.9044 2.00000
13 -20.7383 2.00000
14 -20.6670 2.00000
15 -20.6123 2.00000
16 -20.6088 2.00000
17 -20.6074 2.00000
18 -20.5694 2.00000
19 -20.5680 2.00000
20 -20.5665 2.00000
21 -20.4082 2.00000
22 -20.3722 2.00000
23 -16.4921 2.00000
24 -11.5819 2.00000
25 -11.5656 2.00000
26 -10.9955 2.00000
27 -10.9390 2.00000
28 -10.7861 2.00000
29 -10.6803 2.00000
30 -10.5818 2.00000
31 -10.5629 2.00000
32 -10.5407 2.00000
33 -10.4033 2.00000
34 -10.3369 2.00000
35 -10.2572 2.00000
36 -10.1267 2.00000
37 -10.0646 2.00000
38 -10.0287 2.00000
39 -9.9854 2.00000
40 -9.6118 2.00000
41 -9.5790 2.00000
42 -9.4312 2.00000
43 -9.3799 2.00000
44 -9.3011 2.00000
45 -9.2432 2.00000
46 -9.1378 2.00000
47 -9.1351 2.00000
48 -9.1022 2.00000
49 -9.0704 2.00000
50 -8.6023 2.00000
51 -8.4662 2.00000
52 -8.4073 2.00000
53 -8.2009 2.00000
54 -8.1965 2.00000
55 -8.1165 2.00000
56 -8.0508 2.00000
57 -8.0204 2.00000
58 -7.8252 2.00000
59 -7.6188 2.00000
60 -7.3588 2.00000
61 -7.3412 2.00000
62 -7.2722 2.00000
63 -7.2698 2.00000
64 -7.1898 2.00000
65 -7.1604 2.00000
66 -7.1383 2.00000
67 -7.0272 2.00000
68 -6.9192 2.00000
69 -6.8992 2.00000
70 -6.6222 2.00000
71 -6.5289 2.00000
72 -6.4965 2.00000
73 -6.4258 2.00000
74 -6.3975 2.00000
75 -6.3081 2.00000
76 -6.1561 2.00000
77 -5.9849 2.00000
78 -5.8722 2.00000
79 -5.8365 2.00000
80 -5.8218 2.00000
81 -5.7661 2.00000
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83 -5.6601 2.00000
84 -5.6499 2.00000
85 -5.6179 2.00000
86 -5.5188 2.00000
87 -5.4627 2.00000
88 -5.4246 2.00000
89 -5.2738 2.00000
90 -5.2172 2.00000
91 -5.2018 2.00000
92 -5.1871 2.00000
93 -5.1253 2.00000
94 -5.1200 2.00000
95 -5.1066 2.00000
96 -4.9721 2.00000
97 -4.9607 2.00000
98 -4.9474 2.00000
99 -4.9055 2.00000
100 -4.8593 2.00000
101 -4.7968 2.00000
102 -4.7608 2.00000
103 -4.7396 2.00000
104 -4.7035 2.00000
105 -4.6724 2.00000
106 -4.6435 2.00000
107 -4.5846 2.00000
108 -4.5441 2.00000
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110 -4.3810 2.00000
111 -4.3674 2.00000
112 -4.3397 2.00000
113 -4.3257 2.00000
114 -4.2526 2.00000
115 -4.2459 2.00000
116 -4.2136 2.00000
117 -4.1659 2.00000
118 -4.1397 2.00000
119 -4.0931 2.00000
120 -4.0443 2.00000
121 -3.9968 2.00000
122 -3.9779 2.00000
123 -3.8684 2.00000
124 -3.8259 2.00000
125 -3.7311 2.00000
126 -3.7059 2.00000
127 -3.6631 2.00000
128 -3.6571 2.00000
129 -3.5822 2.00000
130 -3.5771 2.00000
131 -3.4499 2.00000
132 -3.4082 2.00000
133 -3.2336 2.00000
134 -3.2042 2.00000
135 -3.1132 2.00000
136 -3.0889 2.00000
137 -3.0127 2.00000
138 -3.0099 2.00000
139 -2.8537 2.00000
140 -2.8368 2.00000
141 -2.8279 2.00000
142 -2.7858 2.00000
143 -2.6714 2.00000
144 -2.6294 2.00000
145 -2.5184 2.00000
146 -2.4631 2.00000
147 -2.4019 2.00000
148 -2.2778 2.00000
149 -2.1574 2.00000
150 -2.0768 2.00000
151 -2.0737 2.00000
152 -1.9770 2.00000
153 -1.9629 2.00000
154 -1.9276 2.00000
155 -1.9182 2.00000
156 -1.7858 2.00000
157 -1.7773 2.00000
158 -1.6940 2.00000
159 -1.6685 2.00000
160 -1.6120 2.00000
161 -1.5956 2.00000
162 -1.4635 2.00000
163 -1.4491 2.00000
164 -0.4680 0.41288
165 0.6235 -0.00000
166 0.6305 -0.00000
167 1.0996 -0.00000
168 1.1006 -0.00000
169 1.7958 -0.00000
170 1.8066 -0.00000
171 1.8574 -0.00000
172 1.8646 -0.00000
173 1.8872 -0.00000
174 1.8946 -0.00000
175 2.0459 -0.00000
176 2.0493 -0.00000
177 2.2429 -0.00000
178 2.2561 -0.00000
179 2.4367 -0.00000
180 2.4478 -0.00000
181 2.5150 -0.00000
182 2.5196 -0.00000
183 2.6144 -0.00000
184 2.6284 -0.00000
185 2.6346 -0.00000
186 2.6498 -0.00000
187 2.6534 -0.00000
188 2.6650 -0.00000
189 2.8519 -0.00000
190 2.8553 -0.00000
191 2.8883 -0.00000
192 2.8977 -0.00000
193 3.0609 -0.00000
194 3.0826 -0.00000
195 3.5891 -0.00000
196 3.5934 -0.00000
197 3.6606 -0.00000
198 3.6733 -0.00000
199 3.7402 -0.00000
200 3.7460 -0.00000
201 3.7553 -0.00000
202 3.7630 -0.00000
203 3.8691 -0.00000
204 3.8823 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3321 2.00000
2 -25.2713 2.00000
3 -24.6723 2.00000
4 -24.6298 2.00000
5 -24.0873 2.00000
6 -21.4428 2.00000
7 -21.4353 2.00000
8 -21.3708 2.00000
9 -20.9290 2.00000
10 -20.9283 2.00000
11 -20.9237 2.00000
12 -20.9227 2.00000
13 -20.9040 2.00000
14 -20.8038 2.00000
15 -20.7748 2.00000
16 -20.7519 2.00000
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18 -20.6184 2.00000
19 -20.5667 2.00000
20 -20.4667 2.00000
21 -20.4462 2.00000
22 -20.2348 2.00000
23 -16.4925 2.00000
24 -11.8534 2.00000
25 -11.8252 2.00000
26 -11.2265 2.00000
27 -11.1976 2.00000
28 -10.6391 2.00000
29 -10.5693 2.00000
30 -10.3070 2.00000
31 -10.1916 2.00000
32 -10.0814 2.00000
33 -10.0771 2.00000
34 -10.0143 2.00000
35 -9.9721 2.00000
36 -9.9152 2.00000
37 -9.8913 2.00000
38 -9.8652 2.00000
39 -9.8459 2.00000
40 -9.8180 2.00000
41 -9.8007 2.00000
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51 -8.5760 2.00000
52 -8.5300 2.00000
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54 -8.2135 2.00000
55 -8.1085 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 27736.52115-33129.44154 27123.00426 55.39581 -51.51686 -155.48435
Hartree 32146.99312-26859.92963 31157.88391 47.10495 -51.34654 -97.09295
E(xc) -1327.77744 -1329.46340 -1327.26836 0.03347 0.05793 -0.20851
Local -64126.45432 55709.85002-62513.77777 -111.34781 103.77243 227.42198
n-local 898.89745 907.84854 908.16354 -1.56738 -0.16374 -0.15775
augment -27.49594 -17.26939 -25.05871 0.44026 0.12814 5.44440
Kinetic 4550.88050 4555.82990 4512.98230 10.42407 -1.66435 18.56038
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8788280 -18.0188435 -19.5141749 0.4833661 -0.7329974 -1.5167996
in kB -2.9547251 -13.7259836 -14.8650631 0.3682076 -0.5583661 -1.1554330
external PRESSURE = -10.5152573 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.619E+03 -.502E+02 -.500E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.651E+01 0.258E-05 0.164E-02 -.252E-03
-.128E+01 -.436E+03 0.142E+02 0.243E+02 0.456E+03 -.208E+02 -.230E+02 -.206E+02 0.660E+01 0.173E-03 -.254E-02 -.488E-04
-.278E+02 -.346E+03 -.551E+02 0.578E+02 0.352E+03 0.383E+02 -.312E+02 -.456E+01 0.164E+02 0.764E-04 -.306E-02 0.153E-03
0.261E+02 0.619E+03 0.503E+02 -.499E+02 -.640E+03 -.568E+02 0.238E+02 0.210E+02 0.648E+01 -.310E-06 0.152E-02 0.429E-04
0.258E+02 0.615E+03 -.506E+02 -.495E+02 -.636E+03 0.566E+02 0.236E+02 0.207E+02 -.609E+01 0.737E-05 0.205E-02 0.282E-03
0.350E+02 -.339E+03 0.528E+02 -.660E+02 0.342E+03 -.356E+02 0.310E+02 -.302E+01 -.172E+02 -.126E-03 -.319E-02 -.129E-03
-.464E+02 -.441E+03 -.199E+02 0.687E+02 0.462E+03 0.262E+02 -.222E+02 -.211E+02 -.629E+01 -.214E-04 -.263E-02 0.951E-05
0.258E+02 0.616E+03 0.504E+02 -.494E+02 -.637E+03 -.566E+02 0.236E+02 0.208E+02 0.614E+01 -.110E-04 0.217E-02 -.742E-04
0.261E+02 0.619E+03 -.501E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.210E+02 -.654E+01 -.108E-04 0.164E-02 -.249E-03
-.473E+02 -.451E+03 0.685E+01 0.698E+02 0.472E+03 -.132E+02 -.225E+02 -.208E+02 0.638E+01 -.540E-04 -.266E-02 -.769E-04
0.632E+01 -.204E+03 -.126E+02 -.927E+01 0.198E+03 -.462E+01 0.297E+01 0.639E+01 0.171E+02 -.702E-04 -.302E-02 0.764E-04
0.261E+02 0.619E+03 0.504E+02 -.498E+02 -.640E+03 -.569E+02 0.238E+02 0.210E+02 0.649E+01 -.838E-05 0.152E-02 0.420E-04
0.259E+02 0.615E+03 -.506E+02 -.495E+02 -.636E+03 0.566E+02 0.236E+02 0.208E+02 -.607E+01 0.142E-05 0.204E-02 0.277E-03
0.405E+02 -.850E+02 0.317E+02 -.456E+02 0.858E+02 -.362E+02 0.515E+01 -.832E+00 0.454E+01 0.579E-04 -.465E-03 0.358E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.806E+00 -.466E+01 0.337E-04 0.337E-03 0.367E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.109E+03 -.358E+02 -.530E+01 0.846E+00 0.470E+01 0.450E-04 0.240E-03 -.625E-04
0.422E+02 -.853E+02 -.291E+02 -.474E+02 0.863E+02 0.336E+02 0.514E+01 -.104E+01 -.452E+01 0.863E-04 -.450E-03 -.487E-04
0.411E+02 -.114E+03 -.172E+02 -.452E+02 0.118E+03 0.170E+02 0.526E+01 -.476E+01 0.258E+00 0.578E-04 -.592E-03 0.352E-04
-.416E+02 0.108E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.529E+01 0.827E+00 -.471E+01 0.472E-04 0.235E-03 0.234E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 0.371E-04 0.331E-03 0.324E-05
-.423E+02 -.116E+03 0.176E+02 0.482E+02 0.121E+03 -.174E+02 -.596E+01 -.544E+01 -.184E+00 -.609E-04 -.612E-03 -.183E-04
0.382E+02 -.818E+02 0.301E+02 -.434E+02 0.827E+02 -.346E+02 0.519E+01 -.920E+00 0.442E+01 0.609E-04 -.440E-03 0.393E-04
-.412E+02 0.108E+03 -.308E+02 0.465E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 0.301E-04 0.336E-03 0.332E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.530E+01 0.837E+00 0.471E+01 0.404E-04 0.240E-03 -.600E-04
0.349E+02 -.846E+02 -.332E+02 -.399E+02 0.856E+02 0.376E+02 0.506E+01 -.927E+00 -.445E+01 0.331E-04 -.450E-03 -.480E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 0.394E-04 0.234E-03 0.179E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.808E+00 0.466E+01 0.232E-04 0.331E-03 0.117E-04
0.981E+01 -.141E+03 -.764E+01 -.103E+02 0.148E+03 0.805E+01 0.492E+00 -.675E+01 -.385E+00 -.449E-04 -.106E-02 0.744E-04
0.882E+01 -.487E+03 -.800E+01 -.868E+01 0.484E+03 0.812E+01 -.885E-01 0.309E+01 -.107E+00 -.101E-04 -.393E-02 0.137E-03
-.209E+03 -.746E+03 -.507E+02 0.251E+03 0.760E+03 0.440E+02 -.412E+02 -.137E+02 0.665E+01 -.263E-03 -.429E-02 0.599E-03
-.535E+02 -.772E+03 0.322E+03 0.643E+02 0.791E+03 -.365E+03 -.108E+02 -.186E+02 0.428E+02 -.875E-04 -.392E-02 -.678E-03
0.513E+02 -.779E+03 -.325E+03 -.614E+02 0.798E+03 0.368E+03 0.101E+02 -.187E+02 -.430E+02 0.170E-03 -.365E-02 0.723E-03
0.204E+03 -.745E+03 0.562E+02 -.244E+03 0.758E+03 -.510E+02 0.408E+02 -.129E+02 -.512E+01 0.265E-03 -.441E-02 -.278E-03
0.192E+03 -.699E+03 -.190E+03 -.204E+03 0.705E+03 0.201E+03 0.117E+02 -.571E+01 -.111E+02 -.488E-02 0.852E-04 0.551E-02
-.204E+03 -.678E+03 0.209E+03 0.216E+03 0.680E+03 -.220E+03 -.120E+02 -.276E+01 0.112E+02 0.495E-02 0.607E-03 -.499E-02
-----------------------------------------------------------------------------------------------
-.744E+02 0.409E+01 -.396E-01 0.284E-13 -.205E-11 0.369E-12 0.743E+02 -.409E+01 0.210E-01 0.934E-03 -.402E-01 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49742 7.76670 0.68775 -0.000000 0.008036 -0.006796
6.49885 9.75200 4.82049 -0.003305 0.010251 0.002227
0.74891 7.76752 2.09347 0.002505 0.007375 0.011647
0.75088 9.69932 3.44707 -0.004497 0.005078 -0.000940
6.53971 13.69523 4.71483 0.002712 -0.133309 -0.068148
0.79073 13.60582 3.34710 -0.016842 -0.037792 0.008064
6.51058 11.60406 0.70113 0.010561 -0.004873 -0.005802
6.47008 5.79621 4.78995 0.002497 0.006455 -0.004740
0.75985 11.60633 2.09338 -0.011660 -0.012690 0.000485
0.72306 5.77961 3.40496 -0.000433 0.005732 0.009010
2.64399 16.64114 5.64931 0.046608 -0.020122 -0.031491
6.49676 7.78334 6.11525 0.001109 0.002748 -0.006004
6.50644 9.70163 10.17623 0.004049 0.015212 0.006039
0.75057 7.78587 7.51084 0.004122 0.005883 0.013119
0.75848 9.75957 8.80104 -0.002791 -0.000518 -0.013667
6.51286 13.60001 10.28051 0.004610 -0.051263 -0.024412
0.75725 13.70191 8.90845 -0.002127 -0.645332 0.386247
6.51183 11.74909 6.10475 -0.001131 -0.005868 -0.040101
6.46970 5.77732 10.21663 0.000846 0.003912 -0.009493
0.75619 11.75553 7.51241 -0.004098 -0.002296 0.045965
0.72260 5.79636 8.83190 0.001332 0.007715 -0.000170
2.66452 7.76560 0.68833 -0.001486 0.001430 -0.008789
2.66874 9.75087 4.81804 0.005434 -0.012230 -0.005733
4.58068 7.76429 2.09142 0.002333 0.008115 0.012424
4.58545 9.69554 3.44375 0.001372 0.012025 -0.003904
2.72448 13.64740 4.69005 -0.002145 0.009607 0.007119
4.63966 13.59756 3.32859 0.004700 -0.013400 0.021854
2.67181 11.59692 0.71126 0.006225 -0.005631 0.001555
2.63970 5.79447 4.78953 0.002152 0.007601 -0.004998
4.59649 11.59955 2.08391 0.012872 -0.011907 -0.010731
4.55497 5.77735 3.40335 0.000569 0.005136 0.006895
2.66713 7.78232 6.11457 -0.003495 0.001373 -0.006395
2.67060 9.70085 10.17906 -0.002598 0.001972 0.007602
4.58179 7.78603 7.51346 0.000823 -0.004679 0.004788
4.58806 9.75640 8.80666 0.002930 -0.006994 -0.003124
2.66077 13.58908 10.29829 -0.003201 -0.065585 -0.047709
4.57282 13.64715 8.93822 0.015145 -0.173675 0.086186
2.67452 11.73884 6.11255 -0.005029 -0.038951 -0.029235
2.63714 5.77594 10.21758 0.002152 0.005792 -0.006952
4.59396 11.74065 7.50511 0.005419 0.004238 0.044560
4.55347 5.79629 8.83321 0.000976 0.005434 0.002021
4.63180 16.65793 8.03294 -0.336386 0.023232 -0.070649
2.78369 15.01958 5.61370 -0.036831 0.071391 0.003007
0.85341 14.93145 2.30879 0.009991 0.017678 -0.002426
2.55592 4.49926 5.86900 -0.000328 0.002036 0.000122
0.63850 4.47144 2.34098 -0.001582 -0.000150 0.000206
2.76610 14.90636 0.49971 0.020744 0.045761 0.023896
0.87656 15.08721 8.04731 -1.234201 1.599493 -0.361493
2.55388 4.46857 0.44510 -0.000364 -0.002654 0.001024
0.63995 4.50456 7.74814 0.000822 -0.001526 -0.000551
6.45924 15.08484 5.60878 0.061454 0.164806 0.077713
4.70116 14.91490 2.28419 0.021035 0.011068 0.002086
6.38680 4.50242 5.87099 -0.000948 -0.001927 -0.000579
4.47112 4.46837 2.34027 -0.000851 -0.000992 -0.000905
6.60338 14.92312 0.48060 0.022783 0.048783 0.012360
4.53627 15.03541 8.05213 0.014104 0.160602 -0.075371
6.38718 4.47051 0.44470 -0.001889 -0.002641 0.001038
4.47103 4.50500 7.74897 0.000262 -0.000885 0.000583
0.08946 15.01874 1.65531 -0.013823 0.011708 -0.008933
7.14766 4.41994 6.52300 0.004834 -0.002839 0.002199
1.39703 4.38423 1.68878 0.005359 -0.002408 -0.004016
2.00368 15.02240 1.14915 -0.021522 0.012173 0.022460
0.10156 15.74471 8.02941 1.165155 -0.941643 -0.007573
7.14517 4.38587 1.09807 0.004655 -0.002776 0.002925
1.40121 4.42046 7.09690 0.002763 -0.001888 -0.001037
7.20248 15.72479 5.61274 -0.064459 -0.035231 -0.015742
3.92683 15.01456 1.64362 -0.015509 0.011359 -0.008641
3.31625 4.41649 6.52142 0.004067 -0.000746 0.002113
5.22929 4.38246 1.68744 0.003621 -0.002044 -0.002492
5.83875 15.02537 1.13479 -0.019702 0.003132 0.007121
3.31257 4.38242 1.09738 0.004477 -0.001889 0.002577
5.23237 4.42216 7.09761 0.004061 -0.002809 -0.002391
3.50884 18.35233 6.93659 -0.012386 0.078089 0.030368
3.58628 17.31701 6.87678 0.049977 -0.106579 0.008641
6.18291 17.02530 7.82107 0.237419 -0.003667 -0.054879
2.99388 17.22912 4.20530 0.015302 -0.019889 0.036458
4.30915 17.25118 9.47846 -0.001607 -0.022278 0.075406
1.07151 16.98463 5.81359 -0.003343 -0.047652 -0.005216
3.24506 20.09786 7.21968 0.073447 -0.005825 -0.071607
4.43868 20.14585 6.10697 -0.039818 0.055622 0.043728
-----------------------------------------------------------------------------------
total drift: -0.030898 -0.041419 -0.017323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3791367720 eV
energy without entropy= -444.3592798940 energy(sigma->0) = -444.37251781
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.924 0.061 1.708
3 0.724 0.926 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.927 0.164 1.796
6 0.709 0.929 0.151 1.789
7 0.725 0.938 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.953 0.482 2.063
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 0.929 0.151 1.790
17 0.706 0.935 0.173 1.813
18 0.725 0.920 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.919 0.055 1.700
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 1.716
26 0.704 0.919 0.165 1.788
27 0.709 0.930 0.152 1.792
28 0.725 0.941 0.060 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 1.772
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 1.708
36 0.710 0.931 0.153 1.794
37 0.704 0.921 0.168 1.794
38 0.724 0.922 0.056 1.702
39 0.706 0.917 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 0.958 0.489 2.074
43 1.236 2.974 0.005 4.215
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.247 2.928 0.009 4.184
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.235 2.980 0.005 4.220
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.137 0.005 0.000 0.142
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 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 0.137 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 0.145 0.004 0.000 0.150
74 0.959 2.263 0.008 3.230
75 1.472 3.756 0.005 5.233
76 1.474 3.749 0.006 5.229
77 1.474 3.751 0.006 5.231
78 1.472 3.754 0.005 5.231
79 1.503 3.555 0.004 5.062
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.41 5.02 177.24
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 807.581
User time (sec): 805.553
System time (sec): 2.028
Elapsed time (sec): 807.633
Maximum memory used (kb): 1591940.
Average memory used (kb): N/A
Minor page faults: 182491
Major page faults: 0
Voluntary context switches: 9437