iterations/neb0_image01_iter67_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 23:11:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
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 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.344 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 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 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 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 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.742- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.362 0.593 0.518- 11 1.62 26 1.65
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 0.111 0.596 0.743- 63 0.97 17 1.66
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 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.174 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 0.014 0.621 0.741- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.517- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 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 0.457 0.725 0.641- 74 1.04
74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.806 0.672 0.721- 42 1.61
76 0.392 0.680 0.388- 11 1.60
77 0.562 0.681 0.876- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.426 0.794 0.665- 80 1.62
80 0.580 0.796 0.562- 79 1.62
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.847994650 0.306752590 0.063429320
0.847973780 0.385095430 0.444782240
0.097793760 0.306763320 0.193334490
0.097816910 0.383025060 0.318144300
0.853469500 0.540661700 0.435115840
0.102909490 0.537060040 0.308639520
0.850015550 0.458171390 0.064737150
0.844430520 0.228892210 0.442000220
0.099015780 0.458164560 0.193087930
0.094446900 0.228231970 0.314256360
0.344386050 0.656970060 0.521199390
0.847975720 0.307373010 0.564268450
0.849220720 0.383176600 0.939043250
0.098129230 0.307502180 0.693155690
0.098976760 0.385365380 0.812119080
0.850211630 0.536920490 0.949035400
0.098913360 0.540668320 0.822801800
0.849645550 0.463855110 0.563155280
0.844390410 0.228152990 0.942660060
0.098638320 0.464074130 0.693325500
0.094417750 0.228918000 0.814917390
0.347757900 0.306644620 0.063530170
0.348322720 0.384884570 0.444308110
0.597884630 0.306676660 0.193154160
0.598471250 0.382987860 0.317687090
0.355191700 0.538837750 0.432852690
0.605504400 0.536880600 0.307232580
0.348738780 0.457820160 0.065869980
0.344568820 0.228840860 0.441939070
0.600264540 0.458001870 0.191976430
0.594505190 0.228164620 0.314098810
0.348075490 0.307290550 0.564168580
0.348475060 0.383050900 0.939325290
0.598002640 0.307398770 0.693245280
0.598826530 0.385121110 0.812766550
0.347879450 0.536488510 0.950377820
0.597435750 0.538634050 0.824969670
0.349021370 0.463252650 0.563876390
0.344256370 0.228089090 0.942777800
0.599534610 0.463423340 0.692816150
0.594309370 0.228878450 0.815041310
0.603129380 0.657680880 0.741571050
0.362013340 0.593070320 0.517905570
0.111155250 0.589559600 0.213117410
0.333704780 0.177701050 0.541557860
0.083476160 0.176588090 0.216006410
0.361009350 0.588619140 0.046307870
0.110858630 0.596440780 0.742774560
0.333440400 0.176454320 0.041039610
0.083675280 0.177890280 0.714942870
0.842942730 0.595630890 0.517686170
0.613663470 0.588971210 0.210919010
0.833592960 0.177779570 0.541707710
0.583584590 0.176475860 0.215965240
0.861823690 0.589420350 0.044276150
0.591793130 0.593671250 0.743146780
0.833628210 0.176541920 0.040999870
0.583619410 0.177874310 0.715023830
0.011504650 0.593152390 0.152767330
0.932896460 0.174498970 0.601855710
0.182452620 0.173114900 0.155810120
0.261378160 0.593247650 0.106214600
0.013942510 0.621348420 0.741030760
0.932548810 0.173169670 0.101287980
0.183009310 0.174539010 0.654854610
0.939614220 0.621044900 0.517452710
0.512445200 0.592975490 0.151904430
0.432944390 0.174402620 0.601736190
0.682522150 0.173054120 0.155725940
0.761794480 0.593351010 0.104524430
0.432424180 0.173047360 0.101255220
0.682969140 0.174585830 0.654914740
0.456840180 0.724529400 0.640639990
0.467288970 0.683688930 0.634659600
0.806348510 0.672025640 0.720799090
0.391736570 0.680276970 0.388475860
0.562060130 0.680788290 0.875595310
0.138809230 0.670151370 0.535756290
0.425646510 0.793599550 0.664551340
0.579956630 0.796310530 0.562268430
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)
0.84799465 0.30675259 0.06342932
0.84797378 0.38509543 0.44478224
0.09779376 0.30676332 0.19333449
0.09781691 0.38302506 0.31814430
0.85346950 0.54066170 0.43511584
0.10290949 0.53706004 0.30863952
0.85001555 0.45817139 0.06473715
0.84443052 0.22889221 0.44200022
0.09901578 0.45816456 0.19308793
0.09444690 0.22823197 0.31425636
0.34438605 0.65697006 0.52119939
0.84797572 0.30737301 0.56426845
0.84922072 0.38317660 0.93904325
0.09812923 0.30750218 0.69315569
0.09897676 0.38536538 0.81211908
0.85021163 0.53692049 0.94903540
0.09891336 0.54066832 0.82280180
0.84964555 0.46385511 0.56315528
0.84439041 0.22815299 0.94266006
0.09863832 0.46407413 0.69332550
0.09441775 0.22891800 0.81491739
0.34775790 0.30664462 0.06353017
0.34832272 0.38488457 0.44430811
0.59788463 0.30667666 0.19315416
0.59847125 0.38298786 0.31768709
0.35519170 0.53883775 0.43285269
0.60550440 0.53688060 0.30723258
0.34873878 0.45782016 0.06586998
0.34456882 0.22884086 0.44193907
0.60026454 0.45800187 0.19197643
0.59450519 0.22816462 0.31409881
0.34807549 0.30729055 0.56416858
0.34847506 0.38305090 0.93932529
0.59800264 0.30739877 0.69324528
0.59882653 0.38512111 0.81276655
0.34787945 0.53648851 0.95037782
0.59743575 0.53863405 0.82496967
0.34902137 0.46325265 0.56387639
0.34425637 0.22808909 0.94277780
0.59953461 0.46342334 0.69281615
0.59430937 0.22887845 0.81504131
0.60312938 0.65768088 0.74157105
0.36201334 0.59307032 0.51790557
0.11115525 0.58955960 0.21311741
0.33370478 0.17770105 0.54155786
0.08347616 0.17658809 0.21600641
0.36100935 0.58861914 0.04630787
0.11085863 0.59644078 0.74277456
0.33344040 0.17645432 0.04103961
0.08367528 0.17789028 0.71494287
0.84294273 0.59563089 0.51768617
0.61366347 0.58897121 0.21091901
0.83359296 0.17777957 0.54170771
0.58358459 0.17647586 0.21596524
0.86182369 0.58942035 0.04427615
0.59179313 0.59367125 0.74314678
0.83362821 0.17654192 0.04099987
0.58361941 0.17787431 0.71502383
0.01150465 0.59315239 0.15276733
0.93289646 0.17449897 0.60185571
0.18245262 0.17311490 0.15581012
0.26137816 0.59324765 0.10621460
0.01394251 0.62134842 0.74103076
0.93254881 0.17316967 0.10128798
0.18300931 0.17453901 0.65485461
0.93961422 0.62104490 0.51745271
0.51244520 0.59297549 0.15190443
0.43294439 0.17440262 0.60173619
0.68252215 0.17305412 0.15572594
0.76179448 0.59335101 0.10452443
0.43242418 0.17304736 0.10125522
0.68296914 0.17458583 0.65491474
0.45684018 0.72452940 0.64063999
0.46728897 0.68368893 0.63465960
0.80634851 0.67202564 0.72079909
0.39173657 0.68027697 0.38847586
0.56206013 0.68078829 0.87559531
0.13880923 0.67015137 0.53575629
0.42564651 0.79359955 0.66455134
0.57995663 0.79631053 0.56226843
position of ions in cartesian coordinates (Angst):
6.49826780 7.76887744 0.68740003
6.49810787 9.75300388 4.82022078
0.74940336 7.76914919 2.09521614
0.74958076 9.70056927 3.44781250
6.54022213 13.69290635 4.71546349
0.78860571 13.60168999 3.34480672
6.51375416 11.60374026 0.70157333
6.47095552 5.79696989 4.79007130
0.75876782 11.60356728 2.09254410
0.72375604 5.78024852 3.40567788
2.63906474 16.63855513 5.64837330
6.49812274 7.78459033 6.11512390
6.50766330 9.70440721 10.17665585
0.75197410 7.78786171 7.51190843
0.75846881 9.75984069 8.80114562
6.51525674 13.59815571 10.28494338
0.75798297 13.69307401 8.91691704
6.51091881 11.74768729 6.10306019
6.47064815 5.77824826 10.21585216
0.75587531 11.75323423 7.51374871
0.72353266 5.79762305 8.83147163
2.66490356 7.76614298 0.68849297
2.66923184 9.74766360 4.81508251
4.58164971 7.76695443 2.09326185
4.58614504 9.69962714 3.44285759
2.72186952 13.64671262 4.69093714
4.64004077 13.59714545 3.32955935
2.67242015 11.59484494 0.71385010
2.64046532 5.79566939 4.78940861
4.59988720 11.59944696 2.08049849
4.55575272 5.77854280 3.40397047
2.66733729 7.78250193 6.11404159
2.67039923 9.70122370 10.17971239
4.58255403 7.78524273 7.51287934
4.58886758 9.75365426 8.80816242
2.66583501 13.58721530 10.29949153
4.57820990 13.64155368 8.94041081
2.67458566 11.73242926 6.11087505
2.63807099 5.77662991 10.21712814
4.59429367 11.73675219 7.50822875
4.55425213 5.79662140 8.83281459
4.62184075 16.65655750 8.03659828
2.77414443 15.02021754 5.61267732
0.85179380 14.93130434 2.30960878
2.55721310 4.50049233 5.86900333
0.63968616 4.47230528 2.34091763
2.76645075 14.90748606 0.50185043
0.84952077 15.10557848 8.04964103
2.55518713 4.46891740 0.44475692
0.64121204 4.50528481 7.74802177
6.45955443 15.08506705 5.61029962
4.70256454 14.91640266 2.28578415
6.38790621 4.50248095 5.87062730
4.47206707 4.46946293 2.34047146
6.60424112 14.92777767 0.47983215
4.53496993 15.03543681 8.05367487
6.38817634 4.47113597 0.44432625
4.47233390 4.50488035 7.74889915
0.08816128 15.02229606 1.65557927
7.14887886 4.41939581 6.52246681
1.39815267 4.38434258 1.68855478
2.00296698 15.02470863 1.15107524
0.10684285 15.73639435 8.03074301
7.14621479 4.38572970 1.09768417
1.40241864 4.42040988 7.09682967
7.20035773 15.72870735 5.60776956
3.92691881 15.01781585 1.64622780
3.31769616 4.41695563 6.52117154
5.23023549 4.38280325 1.68764250
5.83770728 15.02732635 1.13275842
3.31370973 4.38263205 1.09732915
5.23366082 4.42159565 7.09748132
3.50081198 18.34957649 6.94278214
3.58088211 17.31524258 6.87797110
6.17912927 17.01985576 7.81148715
3.00191651 17.22883060 4.21001390
4.30712298 17.24178039 9.48905403
1.06370901 16.97238763 5.80613021
3.26177177 20.09886092 7.20191565
4.44426565 20.16751974 6.09344917
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2358
Maximum index for augmentation-charges 4215 (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) : 0.2088365E+04 (-0.1160646E+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 = 21734.85609130
-Hartree energ DENC = -35918.44249928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70029890
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00340934
eigenvalues EBANDS = -537.83921156
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.36544159 eV
energy without entropy = 2088.36203225 energy(sigma->0) = 2088.36430515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229635E+04 (-0.2142195E+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 = 21734.85609130
-Hartree energ DENC = -35918.44249928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70029890
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00661479
eigenvalues EBANDS = -2767.47760741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26974881 eV
energy without entropy = -141.27636360 energy(sigma->0) = -141.27195374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3204880E+03 (-0.3168731E+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 = 21734.85609130
-Hartree energ DENC = -35918.44249928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70029890
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00278063
eigenvalues EBANDS = -3087.95618451
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.75772132 eV
energy without entropy = -461.75494070 energy(sigma->0) = -461.75679445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1352782E+02 (-0.1330489E+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 = 21734.85609130
-Hartree energ DENC = -35918.44249928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70029890
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00310122
eigenvalues EBANDS = -3101.48368110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.28553851 eV
energy without entropy = -475.28243729 energy(sigma->0) = -475.28450477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5410888E+00 (-0.5406671E+00)
number of electron 325.9999811 magnetization
augmentation part 12.3792250 magnetization
Broyden mixing:
rms(total) = 0.43526E+01 rms(broyden)= 0.43495E+01
rms(prec ) = 0.45622E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -35918.44249928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70029890
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00435508
eigenvalues EBANDS = -3102.02351609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.82662736 eV
energy without entropy = -475.82227228 energy(sigma->0) = -475.82517567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1683519E+02 (-0.2423412E+02)
number of electron 325.9999824 magnetization
augmentation part 7.8887049 magnetization
Broyden mixing:
rms(total) = 0.41156E+01 rms(broyden)= 0.41136E+01
rms(prec ) = 0.45088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36302.04983398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19182398
PAW double counting = 19959.50766792 -19291.20868129
entropy T*S EENTRO = 0.05122109
eigenvalues EBANDS = -2722.22160028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.99143705 eV
energy without entropy = -459.04265814 energy(sigma->0) = -459.00851075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.9135939E+01 (-0.4208335E+01)
number of electron 325.9999850 magnetization
augmentation part 9.4011853 magnetization
Broyden mixing:
rms(total) = 0.19792E+01 rms(broyden)= 0.19768E+01
rms(prec ) = 0.20760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7730
1.1537 0.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36343.72160766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.55577172
PAW double counting = 23606.29994497 -22935.92770218
entropy T*S EENTRO = -0.02947206
eigenvalues EBANDS = -2671.77039831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.85549802 eV
energy without entropy = -449.82602595 energy(sigma->0) = -449.84567400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4441048E+01 (-0.8407847E+00)
number of electron 325.9999849 magnetization
augmentation part 9.5093460 magnetization
Broyden mixing:
rms(total) = 0.11267E+01 rms(broyden)= 0.11265E+01
rms(prec ) = 0.12246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
0.4293 0.9337 1.9989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36386.37791109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08366712
PAW double counting = 29043.71335323 -28374.07787733
entropy T*S EENTRO = -0.01521684
eigenvalues EBANDS = -2628.47843111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41445051 eV
energy without entropy = -445.39923367 energy(sigma->0) = -445.40937823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1119389E+01 (-0.2420217E+01)
number of electron 325.9999848 magnetization
augmentation part 8.8964744 magnetization
Broyden mixing:
rms(total) = 0.98931E+00 rms(broyden)= 0.98150E+00
rms(prec ) = 0.10284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
2.0016 0.9622 0.4024 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36422.41741410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52131282
PAW double counting = 34714.45285466 -34045.89708703
entropy T*S EENTRO = 0.02694271
eigenvalues EBANDS = -2598.95841374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.53383917 eV
energy without entropy = -446.56078188 energy(sigma->0) = -446.54282007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5199677E+00 (-0.1454965E+00)
number of electron 325.9999848 magnetization
augmentation part 8.8593511 magnetization
Broyden mixing:
rms(total) = 0.89127E+00 rms(broyden)= 0.89101E+00
rms(prec ) = 0.93809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9748
1.7463 0.9782 0.4383 0.8556 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36422.69083122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.65375031
PAW double counting = 34843.13615238 -34174.38984491
entropy T*S EENTRO = 0.02938172
eigenvalues EBANDS = -2598.49044531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01387151 eV
energy without entropy = -446.04325324 energy(sigma->0) = -446.02366542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1159281E+01 (-0.1916253E+00)
number of electron 325.9999848 magnetization
augmentation part 8.9737403 magnetization
Broyden mixing:
rms(total) = 0.56078E+00 rms(broyden)= 0.56048E+00
rms(prec ) = 0.59795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
1.7497 1.7497 1.2438 0.8768 0.4453 0.5514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36416.69607161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.77191525
PAW double counting = 33954.48393036 -33284.97315996
entropy T*S EENTRO = 0.00327464
eigenvalues EBANDS = -2603.18244430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.85459011 eV
energy without entropy = -444.85786475 energy(sigma->0) = -444.85568166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1315699E+00 (-0.7107728E+00)
number of electron 325.9999848 magnetization
augmentation part 9.7595698 magnetization
Broyden mixing:
rms(total) = 0.13861E+01 rms(broyden)= 0.13752E+01
rms(prec ) = 0.15170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9921
2.3563 1.0882 1.0882 0.8261 0.8261 0.4262 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36427.02231571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.82273317
PAW double counting = 33879.08423099 -33209.12739014
entropy T*S EENTRO = 0.01672651
eigenvalues EBANDS = -2593.49811035
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98616002 eV
energy without entropy = -445.00288653 energy(sigma->0) = -444.99173552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4971262E+00 (-0.6238540E+00)
number of electron 325.9999850 magnetization
augmentation part 9.0151118 magnetization
Broyden mixing:
rms(total) = 0.38208E+00 rms(broyden)= 0.35445E+00
rms(prec ) = 0.39323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9207
2.3792 1.1416 1.1416 0.7363 0.7363 0.4510 0.5405 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36427.84023158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01245670
PAW double counting = 34719.50310230 -34049.87674654
entropy T*S EENTRO = 0.00518913
eigenvalues EBANDS = -2593.03076929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48903378 eV
energy without entropy = -444.49422291 energy(sigma->0) = -444.49076349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3436800E-01 (-0.1434226E-01)
number of electron 325.9999850 magnetization
augmentation part 8.9926455 magnetization
Broyden mixing:
rms(total) = 0.34434E+00 rms(broyden)= 0.34314E+00
rms(prec ) = 0.38339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9388
2.3366 1.2260 1.1301 0.7918 0.7918 0.7190 0.7190 0.4227 0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36430.60208055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94497547
PAW double counting = 34725.39773867 -34055.76493960
entropy T*S EENTRO = 0.02078058
eigenvalues EBANDS = -2590.25784186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52340178 eV
energy without entropy = -444.54418236 energy(sigma->0) = -444.53032864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1231417E+00 (-0.2084941E-02)
number of electron 325.9999850 magnetization
augmentation part 9.0874671 magnetization
Broyden mixing:
rms(total) = 0.14269E+00 rms(broyden)= 0.14194E+00
rms(prec ) = 0.15961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0210
2.3880 1.5550 1.5550 0.9299 0.9299 0.7808 0.7808 0.4287 0.5593 0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36434.64509594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96046890
PAW double counting = 34714.27585373 -34044.60933757
entropy T*S EENTRO = -0.02691364
eigenvalues EBANDS = -2586.09320103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40026004 eV
energy without entropy = -444.37334641 energy(sigma->0) = -444.39128883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5132935E-02 (-0.1142362E-02)
number of electron 325.9999850 magnetization
augmentation part 9.1119061 magnetization
Broyden mixing:
rms(total) = 0.98176E-01 rms(broyden)= 0.97847E-01
rms(prec ) = 0.10914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0832
2.6074 1.7778 1.7778 0.9851 0.9851 0.7963 0.7963 0.7286 0.7286 0.4279
0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36438.95671593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06738074
PAW double counting = 34793.96139435 -34124.32313778
entropy T*S EENTRO = -0.02827936
eigenvalues EBANDS = -2581.86400051
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40539298 eV
energy without entropy = -444.37711362 energy(sigma->0) = -444.39596653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1087562E-01 (-0.1618587E-01)
number of electron 325.9999850 magnetization
augmentation part 9.1786242 magnetization
Broyden mixing:
rms(total) = 0.81217E-01 rms(broyden)= 0.78904E-01
rms(prec ) = 0.87025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
2.5380 2.0460 1.5701 1.5701 0.9235 0.9235 0.8146 0.8146 0.6013 0.6013
0.4276 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36446.06546721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22462377
PAW double counting = 34881.31586883 -34211.70053364
entropy T*S EENTRO = -0.02041840
eigenvalues EBANDS = -2574.90830745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41626860 eV
energy without entropy = -444.39585020 energy(sigma->0) = -444.40946247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4812963E-02 (-0.4622562E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1614866 magnetization
Broyden mixing:
rms(total) = 0.36665E-01 rms(broyden)= 0.36659E-01
rms(prec ) = 0.40405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
2.6546 1.8431 1.5488 1.5488 1.0023 1.0023 0.8078 0.8078 0.6750 0.6250
0.6250 0.4277 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36447.06476119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24711483
PAW double counting = 34889.78234590 -34220.18072580
entropy T*S EENTRO = -0.01885557
eigenvalues EBANDS = -2573.92416524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42108156 eV
energy without entropy = -444.40222599 energy(sigma->0) = -444.41479637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1287709E-03 (-0.1632470E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1536316 magnetization
Broyden mixing:
rms(total) = 0.20798E-01 rms(broyden)= 0.20755E-01
rms(prec ) = 0.23202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.4763 1.9634 1.6673 1.3380 1.3380 1.1838 1.0215 1.0215 0.7661 0.7661
0.6032 0.6032 0.4277 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36447.93724377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27767034
PAW double counting = 34907.28546286 -34237.69595054
entropy T*S EENTRO = -0.01947373
eigenvalues EBANDS = -2573.06964100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42121034 eV
energy without entropy = -444.40173660 energy(sigma->0) = -444.41471909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1098731E-02 (-0.7350250E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1469102 magnetization
Broyden mixing:
rms(total) = 0.53937E-02 rms(broyden)= 0.51147E-02
rms(prec ) = 0.63121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
2.5719 2.0424 2.0424 1.4852 1.4852 1.2951 1.0563 0.8957 0.8957 0.7639
0.7639 0.5991 0.5991 0.4277 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36448.97437210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29644589
PAW double counting = 34912.85444782 -34243.26892942
entropy T*S EENTRO = -0.02038178
eigenvalues EBANDS = -2572.04748498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42230907 eV
energy without entropy = -444.40192729 energy(sigma->0) = -444.41551514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1025546E-02 (-0.2269653E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1467506 magnetization
Broyden mixing:
rms(total) = 0.56644E-02 rms(broyden)= 0.56509E-02
rms(prec ) = 0.64798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
3.2167 2.5775 1.8612 1.8612 1.1811 1.1811 1.0309 1.0309 0.8883 0.8883
0.7697 0.7697 0.6044 0.6044 0.4277 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36449.51805486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30319600
PAW double counting = 34908.85772476 -34239.27071636
entropy T*S EENTRO = -0.02049118
eigenvalues EBANDS = -2571.51295848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42333461 eV
energy without entropy = -444.40284343 energy(sigma->0) = -444.41650422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1122874E-02 (-0.1822528E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1515659 magnetization
Broyden mixing:
rms(total) = 0.15849E-01 rms(broyden)= 0.15812E-01
rms(prec ) = 0.17575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
2.9940 2.3044 1.8560 1.8560 1.4542 1.2388 1.2388 0.9470 0.9470 0.9019
0.9019 0.7718 0.7718 0.6027 0.6027 0.4277 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36450.51022134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30945924
PAW double counting = 34904.72104710 -34235.13629982
entropy T*S EENTRO = -0.01966855
eigenvalues EBANDS = -2570.52673961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42445749 eV
energy without entropy = -444.40478893 energy(sigma->0) = -444.41790130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4568465E-04 (-0.1917505E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1454426 magnetization
Broyden mixing:
rms(total) = 0.27901E-02 rms(broyden)= 0.24436E-02
rms(prec ) = 0.27572E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
3.0063 2.3262 1.8954 1.8954 1.3198 1.3198 0.9593 0.9593 1.1177 0.9004
0.9004 0.8749 0.7679 0.7679 0.6039 0.6039 0.4277 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36450.65094347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31519332
PAW double counting = 34908.25012982 -34238.66961500
entropy T*S EENTRO = -0.02084034
eigenvalues EBANDS = -2570.38630163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42441180 eV
energy without entropy = -444.40357146 energy(sigma->0) = -444.41746502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3783528E-03 (-0.5135909E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1456584 magnetization
Broyden mixing:
rms(total) = 0.27088E-02 rms(broyden)= 0.27074E-02
rms(prec ) = 0.30546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.9594 2.4799 2.4799 1.6931 1.6931 1.0964 1.0964 1.1828 1.1077 1.1077
0.9691 0.9691 0.7736 0.7736 0.3042 0.4277 0.8148 0.6034 0.6034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36450.90081020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31828964
PAW double counting = 34909.89669768 -34240.31682652
entropy T*S EENTRO = -0.02071524
eigenvalues EBANDS = -2570.13939102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42479015 eV
energy without entropy = -444.40407491 energy(sigma->0) = -444.41788507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4366507E-03 (-0.1144643E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1432181 magnetization
Broyden mixing:
rms(total) = 0.28082E-02 rms(broyden)= 0.27722E-02
rms(prec ) = 0.30233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
3.3021 2.6099 2.2552 2.2552 1.6007 1.6007 1.0111 1.0111 1.1130 1.1130
0.9025 0.9025 0.7678 0.7678 0.3042 0.4277 0.9066 0.6032 0.6032 0.7737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36451.42230247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32497477
PAW double counting = 34913.43289070 -34243.85440711
entropy T*S EENTRO = -0.02108470
eigenvalues EBANDS = -2569.62326350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42522681 eV
energy without entropy = -444.40414210 energy(sigma->0) = -444.41819857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1438785E-03 (-0.2762582E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1450633 magnetization
Broyden mixing:
rms(total) = 0.15906E-02 rms(broyden)= 0.15665E-02
rms(prec ) = 0.17769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
5.1825 2.7254 2.4091 1.9408 1.9408 1.3260 1.3260 1.0273 1.0273 0.9210
0.9210 1.0339 1.0339 0.9920 0.7691 0.7691 0.3042 0.4277 0.6029 0.6029
0.7233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36451.56082484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32118634
PAW double counting = 34910.55504242 -34240.97492134
entropy T*S EENTRO = -0.02079913
eigenvalues EBANDS = -2569.48301964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42537068 eV
energy without entropy = -444.40457156 energy(sigma->0) = -444.41843764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1130177E-03 (-0.3011540E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1442891 magnetization
Broyden mixing:
rms(total) = 0.12232E-02 rms(broyden)= 0.12079E-02
rms(prec ) = 0.13010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
5.4855 2.7245 1.9594 1.9594 2.0389 1.3171 1.3171 1.4201 1.0375 1.0375
0.9241 0.9241 0.9530 0.9530 0.7696 0.7696 0.3042 0.4277 0.6029 0.6029
0.6951 0.6951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36451.80820197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32402406
PAW double counting = 34911.03520907 -34241.45572455
entropy T*S EENTRO = -0.02098507
eigenvalues EBANDS = -2569.23777075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42548370 eV
energy without entropy = -444.40449863 energy(sigma->0) = -444.41848868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1881865E-04 (-0.5095022E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1447122 magnetization
Broyden mixing:
rms(total) = 0.58377E-03 rms(broyden)= 0.57992E-03
rms(prec ) = 0.62092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
5.7227 2.6524 2.4525 2.4525 1.5858 1.5858 0.9932 0.9932 1.1506 1.1506
1.1976 1.1976 0.9134 0.9134 0.7694 0.7694 0.9315 0.9315 0.3042 0.4277
0.6026 0.6026 0.6958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36451.82835870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32293531
PAW double counting = 34909.78092534 -34240.20069564
entropy T*S EENTRO = -0.02090154
eigenvalues EBANDS = -2569.21737281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42550252 eV
energy without entropy = -444.40460098 energy(sigma->0) = -444.41853534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2759411E-04 (-0.5821587E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1456724 magnetization
Broyden mixing:
rms(total) = 0.19858E-02 rms(broyden)= 0.19770E-02
rms(prec ) = 0.21990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
6.0181 2.7282 2.5376 2.5376 1.7202 1.7202 1.5905 1.2141 1.2141 1.0176
1.0176 0.9217 0.9217 0.3042 0.7693 0.7693 0.4277 0.9474 0.8809 0.8809
0.6027 0.6027 0.7751 0.7751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36451.83200537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32068244
PAW double counting = 34907.94273137 -34238.36081162
entropy T*S EENTRO = -0.02075730
eigenvalues EBANDS = -2569.21333514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42553011 eV
energy without entropy = -444.40477282 energy(sigma->0) = -444.41861101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.9380125E-05 (-0.2816175E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1456724 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21734.85609130
-Hartree energ DENC = -36451.84894311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32079893
PAW double counting = 34907.77947978 -34238.19734187
entropy T*S EENTRO = -0.02083407
eigenvalues EBANDS = -2569.19666467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42553949 eV
energy without entropy = -444.40470543 energy(sigma->0) = -444.41859481
--------------------------------------------------------------------------------------------------------
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 -89.5751 2 -89.6242 3 -89.5749 4 -89.5897 5 -89.7121
6 -89.7367 7 -89.4517 8 -89.9209 9 -89.4568 10 -89.9129
11 -90.5613 12 -89.5511 13 -89.5914 14 -89.5530 15 -89.6278
16 -89.7162 17 -89.7204 18 -89.5625 19 -89.9129 20 -89.5674
21 -89.9217 22 -89.5725 23 -89.6316 24 -89.5733 25 -89.5884
26 -89.8657 27 -89.6897 28 -89.4328 29 -89.9214 30 -89.4370
31 -89.9124 32 -89.5540 33 -89.5890 34 -89.5545 35 -89.6343
36 -89.6773 37 -89.8535 38 -89.5913 39 -89.9120 40 -89.5931
41 -89.9205 42 -90.5423 43 -76.5786 44 -76.5873 45 -76.7140
46 -76.7193 47 -76.5171 48 -76.3212 49 -76.7189 50 -76.7161
51 -76.3034 52 -76.5290 53 -76.7134 54 -76.7177 55 -76.5553
56 -76.5661 57 -76.7187 58 -76.7132 59 -39.8077 60 -40.0227
61 -40.0536 62 -39.7493 63 -40.2649 64 -40.0520 65 -40.0253
66 -40.1595 67 -39.7176 68 -40.0254 69 -40.0531 70 -39.7221
71 -40.0536 72 -40.0218 73 -38.6700 74 -68.4627 75 -80.9146
76 -80.5949 77 -80.6155 78 -80.9931 79 -80.0214 80 -79.7736
E-fermi : -0.5304 XC(G=0): -5.5703 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2732 2.00000
2 -25.2219 2.00000
3 -24.6426 2.00000
4 -24.6340 2.00000
5 -24.2202 2.00000
6 -21.4550 2.00000
7 -21.4116 2.00000
8 -21.3499 2.00000
9 -20.9386 2.00000
10 -20.9231 2.00000
11 -20.9228 2.00000
12 -20.9191 2.00000
13 -20.9183 2.00000
14 -20.7825 2.00000
15 -20.7530 2.00000
16 -20.7243 2.00000
17 -20.6259 2.00000
18 -20.6049 2.00000
19 -20.5501 2.00000
20 -20.4829 2.00000
21 -20.4218 2.00000
22 -20.2117 2.00000
23 -16.4973 2.00000
24 -12.1044 2.00000
25 -11.4362 2.00000
26 -11.1158 2.00000
27 -11.0288 2.00000
28 -10.7348 2.00000
29 -10.7171 2.00000
30 -10.4793 2.00000
31 -10.4167 2.00000
32 -10.2194 2.00000
33 -10.1891 2.00000
34 -10.0810 2.00000
35 -10.0644 2.00000
36 -9.9753 2.00000
37 -9.9723 2.00000
38 -9.8318 2.00000
39 -9.8004 2.00000
40 -9.7827 2.00000
41 -9.5065 2.00000
42 -9.4677 2.00000
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44 -9.3725 2.00000
45 -9.2329 2.00000
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48 -8.8997 2.00000
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50 -8.6821 2.00000
51 -8.6176 2.00000
52 -8.4864 2.00000
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55 -8.1433 2.00000
56 -8.0401 2.00000
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60 -7.5493 2.00000
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62 -7.4362 2.00000
63 -7.3687 2.00000
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66 -7.0564 2.00000
67 -6.9887 2.00000
68 -6.8931 2.00000
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70 -6.7834 2.00000
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72 -6.6616 2.00000
73 -6.6211 2.00000
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75 -6.5742 2.00000
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78 -6.3375 2.00000
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80 -6.0933 2.00000
81 -6.0323 2.00000
82 -5.9332 2.00000
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84 -5.7798 2.00000
85 -5.6132 2.00000
86 -5.5798 2.00000
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93 -5.2069 2.00000
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95 -5.0587 2.00000
96 -4.9262 2.00000
97 -4.9105 2.00000
98 -4.8292 2.00000
99 -4.7652 2.00000
100 -4.7421 2.00000
101 -4.7411 2.00000
102 -4.7329 2.00000
103 -4.5803 2.00000
104 -4.5573 2.00000
105 -4.5032 2.00000
106 -4.4527 2.00000
107 -4.4372 2.00000
108 -4.4136 2.00000
109 -4.4079 2.00000
110 -4.3737 2.00000
111 -4.3446 2.00000
112 -4.3250 2.00000
113 -4.3068 2.00000
114 -4.2678 2.00000
115 -4.2280 2.00000
116 -4.1838 2.00000
117 -4.1548 2.00000
118 -4.1460 2.00000
119 -4.0903 2.00000
120 -3.9687 2.00000
121 -3.9326 2.00000
122 -3.9116 2.00000
123 -3.8402 2.00000
124 -3.8375 2.00000
125 -3.7568 2.00000
126 -3.5321 2.00000
127 -3.4833 2.00000
128 -3.4638 2.00000
129 -3.4552 2.00000
130 -3.3702 2.00000
131 -3.3049 2.00000
132 -3.2738 2.00000
133 -3.2256 2.00000
134 -3.2060 2.00000
135 -3.1913 2.00000
136 -2.9393 2.00000
137 -2.8997 2.00000
138 -2.5360 2.00000
139 -2.4171 2.00000
140 -2.3881 2.00000
141 -2.3221 2.00000
142 -2.3041 2.00000
143 -2.2089 2.00000
144 -2.1909 2.00000
145 -2.0828 2.00000
146 -2.0734 2.00000
147 -2.0583 2.00000
148 -2.0362 2.00000
149 -1.9926 2.00000
150 -1.9855 2.00000
151 -1.9607 2.00000
152 -1.9067 2.00000
153 -1.8533 2.00000
154 -1.8311 2.00000
155 -1.7049 2.00000
156 -1.6868 2.00000
157 -1.5416 2.00000
158 -1.5301 2.00000
159 -1.4060 2.00000
160 -1.1907 2.00003
161 -0.9991 2.00453
162 -0.7329 2.05277
163 -0.4553 0.41122
164 -0.4176 0.19356
165 0.5602 -0.00000
166 0.8876 -0.00000
167 0.8927 -0.00000
168 0.9541 -0.00000
169 0.9595 -0.00000
170 0.9641 -0.00000
171 1.1331 -0.00000
172 1.1640 -0.00000
173 1.1905 -0.00000
174 1.2511 -0.00000
175 1.2980 -0.00000
176 1.4652 -0.00000
177 1.4800 -0.00000
178 1.6280 -0.00000
179 1.7787 -0.00000
180 1.8170 -0.00000
181 1.9481 -0.00000
182 1.9515 -0.00000
183 2.3216 -0.00000
184 2.3284 -0.00000
185 2.4019 -0.00000
186 2.4788 -0.00000
187 2.4832 -0.00000
188 2.5205 -0.00000
189 2.6489 -0.00000
190 2.6977 -0.00000
191 2.7072 -0.00000
192 2.7363 -0.00000
193 2.7708 -0.00000
194 2.7799 -0.00000
195 2.7921 -0.00000
196 3.0646 -0.00000
197 3.0730 -0.00000
198 3.1477 -0.00000
199 3.2341 -0.00000
200 3.4156 -0.00000
201 3.4274 -0.00000
202 3.4330 -0.00000
203 3.4573 -0.00000
204 3.4596 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2706 2.00000
2 -25.2233 2.00000
3 -24.6420 2.00000
4 -24.6335 2.00000
5 -24.2195 2.00000
6 -21.2974 2.00000
7 -21.2962 2.00000
8 -21.2643 2.00000
9 -21.2630 2.00000
10 -21.1896 2.00000
11 -21.1660 2.00000
12 -20.9382 2.00000
13 -20.7144 2.00000
14 -20.6488 2.00000
15 -20.6033 2.00000
16 -20.6022 2.00000
17 -20.5953 2.00000
18 -20.5632 2.00000
19 -20.5618 2.00000
20 -20.5480 2.00000
21 -20.3874 2.00000
22 -20.3497 2.00000
23 -16.4968 2.00000
24 -11.5802 2.00000
25 -11.5687 2.00000
26 -10.9888 2.00000
27 -10.9390 2.00000
28 -10.7807 2.00000
29 -10.6836 2.00000
30 -10.5788 2.00000
31 -10.5622 2.00000
32 -10.5372 2.00000
33 -10.4008 2.00000
34 -10.3353 2.00000
35 -10.2588 2.00000
36 -10.1241 2.00000
37 -10.0578 2.00000
38 -10.0257 2.00000
39 -9.9885 2.00000
40 -9.5973 2.00000
41 -9.5687 2.00000
42 -9.4255 2.00000
43 -9.3689 2.00000
44 -9.2971 2.00000
45 -9.2366 2.00000
46 -9.1344 2.00000
47 -9.1317 2.00000
48 -9.0992 2.00000
49 -9.0575 2.00000
50 -8.5847 2.00000
51 -8.4568 2.00000
52 -8.4012 2.00000
53 -8.2002 2.00000
54 -8.1977 2.00000
55 -8.1139 2.00000
56 -8.0450 2.00000
57 -7.9895 2.00000
58 -7.8180 2.00000
59 -7.6082 2.00000
60 -7.3604 2.00000
61 -7.3246 2.00000
62 -7.2689 2.00000
63 -7.2635 2.00000
64 -7.1762 2.00000
65 -7.1489 2.00000
66 -7.1261 2.00000
67 -7.0094 2.00000
68 -6.9053 2.00000
69 -6.8899 2.00000
70 -6.6193 2.00000
71 -6.6168 2.00000
72 -6.5113 2.00000
73 -6.4186 2.00000
74 -6.3956 2.00000
75 -6.2928 2.00000
76 -6.1469 2.00000
77 -5.9672 2.00000
78 -5.8428 2.00000
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80 -5.7976 2.00000
81 -5.7485 2.00000
82 -5.7276 2.00000
83 -5.6483 2.00000
84 -5.6358 2.00000
85 -5.6021 2.00000
86 -5.5093 2.00000
87 -5.4366 2.00000
88 -5.4120 2.00000
89 -5.2550 2.00000
90 -5.2089 2.00000
91 -5.1959 2.00000
92 -5.1790 2.00000
93 -5.1151 2.00000
94 -5.1052 2.00000
95 -5.0977 2.00000
96 -4.9679 2.00000
97 -4.9469 2.00000
98 -4.9350 2.00000
99 -4.8945 2.00000
100 -4.8443 2.00000
101 -4.7781 2.00000
102 -4.7527 2.00000
103 -4.7279 2.00000
104 -4.6914 2.00000
105 -4.6604 2.00000
106 -4.6323 2.00000
107 -4.5688 2.00000
108 -4.5114 2.00000
109 -4.4382 2.00000
110 -4.3756 2.00000
111 -4.3531 2.00000
112 -4.3460 2.00000
113 -4.3168 2.00000
114 -4.3035 2.00000
115 -4.2484 2.00000
116 -4.2281 2.00000
117 -4.2069 2.00000
118 -4.1118 2.00000
119 -4.0842 2.00000
120 -4.0408 2.00000
121 -3.9804 2.00000
122 -3.9586 2.00000
123 -3.8537 2.00000
124 -3.8085 2.00000
125 -3.7264 2.00000
126 -3.6972 2.00000
127 -3.6492 2.00000
128 -3.6419 2.00000
129 -3.5783 2.00000
130 -3.5654 2.00000
131 -3.4433 2.00000
132 -3.3987 2.00000
133 -3.2293 2.00000
134 -3.1946 2.00000
135 -3.1089 2.00000
136 -3.0848 2.00000
137 -3.0084 2.00000
138 -3.0050 2.00000
139 -2.8502 2.00000
140 -2.8339 2.00000
141 -2.8244 2.00000
142 -2.7803 2.00000
143 -2.6655 2.00000
144 -2.6198 2.00000
145 -2.5326 2.00000
146 -2.4615 2.00000
147 -2.3950 2.00000
148 -2.3209 2.00000
149 -2.1758 2.00000
150 -2.0736 2.00000
151 -2.0704 2.00000
152 -1.9740 2.00000
153 -1.9607 2.00000
154 -1.9277 2.00000
155 -1.9147 2.00000
156 -1.7848 2.00000
157 -1.7747 2.00000
158 -1.6928 2.00000
159 -1.6669 2.00000
160 -1.6117 2.00000
161 -1.5969 2.00000
162 -1.4591 2.00000
163 -1.4460 2.00000
164 -0.4540 0.40277
165 0.6266 -0.00000
166 0.6337 -0.00000
167 1.1010 -0.00000
168 1.1026 -0.00000
169 1.8044 -0.00000
170 1.8155 -0.00000
171 1.8607 -0.00000
172 1.8679 -0.00000
173 1.8897 -0.00000
174 1.8961 -0.00000
175 2.0465 -0.00000
176 2.0526 -0.00000
177 2.2450 -0.00000
178 2.2572 -0.00000
179 2.4392 -0.00000
180 2.4500 -0.00000
181 2.5142 -0.00000
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183 2.6182 -0.00000
184 2.6297 -0.00000
185 2.6379 -0.00000
186 2.6527 -0.00000
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188 2.6691 -0.00000
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190 2.8613 -0.00000
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192 2.9030 -0.00000
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200 3.7493 -0.00000
201 3.7617 -0.00000
202 3.7685 -0.00000
203 3.8760 -0.00000
204 3.8875 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2726 2.00000
2 -25.2213 2.00000
3 -24.6422 2.00000
4 -24.6339 2.00000
5 -24.2200 2.00000
6 -21.4385 2.00000
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128 -3.3198 2.00000
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130 -3.1975 2.00000
131 -3.1785 2.00000
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136 -2.8906 2.00000
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138 -2.6921 2.00000
139 -2.5858 2.00000
140 -2.5413 2.00000
141 -2.5200 2.00000
142 -2.4630 2.00000
143 -2.4322 2.00000
144 -2.4118 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27744.32802-33141.15843 27131.62099 55.30782 -57.81381 -160.36400
Hartree 32156.10406-26874.60063 31169.97941 49.99374 -57.01120 -100.46210
E(xc) -1327.82534 -1329.48898 -1327.30551 0.03837 0.03600 -0.21320
Local -64142.90796 55736.82848-62534.76086 -115.07235 115.27865 235.38109
n-local 898.39083 907.26352 907.78836 -1.44354 0.06421 -0.18233
augment -27.45981 -17.21880 -25.02219 0.38245 0.22637 5.50545
Kinetic 4551.73314 4555.64864 4513.09752 10.36550 -1.09038 18.83634
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0804177 -18.1695483 -20.0456144 -0.4280149 -0.3101513 -1.4987703
in kB -2.3465303 -13.8407841 -15.2698910 -0.3260434 -0.2362600 -1.1416991
external PRESSURE = -10.4857351 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.854E+02 0.316E+02 -.455E+02 0.862E+02 -.362E+02 0.513E+01 -.857E+00 0.453E+01 0.430E-04 -.161E-02 -.257E-05
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.810E+00 -.466E+01 0.623E-04 0.111E-02 0.501E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.851E+00 0.470E+01 0.596E-04 0.953E-03 -.778E-04
0.421E+02 -.854E+02 -.289E+02 -.473E+02 0.865E+02 0.334E+02 0.513E+01 -.104E+01 -.450E+01 0.564E-04 -.158E-02 -.345E-04
0.447E+02 -.117E+03 -.170E+02 -.510E+02 0.123E+03 0.167E+02 0.614E+01 -.553E+01 0.308E+00 -.148E-03 -.179E-02 0.165E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.832E+00 -.471E+01 0.823E-04 0.941E-03 0.324E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.823E+00 0.466E+01 0.748E-04 0.110E-02 0.410E-05
-.417E+02 -.116E+03 0.183E+02 0.475E+02 0.121E+03 -.182E+02 -.593E+01 -.546E+01 -.135E+00 0.852E-04 -.189E-02 -.111E-03
0.383E+02 -.820E+02 0.300E+02 -.435E+02 0.829E+02 -.344E+02 0.518E+01 -.931E+00 0.440E+01 -.372E-04 -.157E-02 -.639E-04
-.412E+02 0.108E+03 -.307E+02 0.465E+02 -.109E+03 0.354E+02 -.527E+01 0.814E+00 -.467E+01 0.529E-04 0.111E-02 0.462E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.842E+00 0.471E+01 0.501E-04 0.953E-03 -.696E-04
0.350E+02 -.845E+02 -.330E+02 -.401E+02 0.854E+02 0.375E+02 0.507E+01 -.908E+00 -.444E+01 0.149E-05 -.158E-02 -.449E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 0.752E-04 0.942E-03 0.269E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 0.238E-04 0.110E-02 0.469E-04
0.102E+02 -.141E+03 -.833E+01 -.107E+02 0.148E+03 0.875E+01 0.510E+00 -.675E+01 -.418E+00 -.318E-03 -.473E-02 0.357E-03
0.956E+01 -.488E+03 -.898E+01 -.929E+01 0.485E+03 0.883E+01 -.295E+00 0.317E+01 0.171E+00 -.402E-03 -.151E-01 0.688E-03
-.206E+03 -.747E+03 -.499E+02 0.247E+03 0.760E+03 0.429E+02 -.410E+02 -.132E+02 0.703E+01 0.792E-03 -.144E-01 0.254E-02
-.547E+02 -.772E+03 0.321E+03 0.660E+02 0.791E+03 -.364E+03 -.113E+02 -.187E+02 0.427E+02 -.110E-02 -.138E-01 -.371E-02
0.506E+02 -.780E+03 -.323E+03 -.604E+02 0.798E+03 0.366E+03 0.976E+01 -.183E+02 -.432E+02 0.896E-03 -.127E-01 0.372E-02
0.202E+03 -.745E+03 0.575E+02 -.243E+03 0.757E+03 -.525E+02 0.409E+02 -.125E+02 -.503E+01 -.439E-03 -.145E-01 -.144E-02
0.193E+03 -.696E+03 -.192E+03 -.205E+03 0.701E+03 0.203E+03 0.121E+02 -.556E+01 -.114E+02 -.218E-01 -.299E-02 0.226E-01
-.205E+03 -.675E+03 0.210E+03 0.218E+03 0.678E+03 -.222E+03 -.123E+02 -.282E+01 0.116E+02 0.209E-01 -.591E-04 -.203E-01
-----------------------------------------------------------------------------------------------
-.743E+02 -.444E-01 0.489E+00 0.000E+00 0.227E-11 0.199E-12 0.743E+02 0.153E+00 -.496E+00 -.299E-03 -.148E+00 0.479E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49827 7.76888 0.68740 0.002072 -0.003888 0.003492
6.49811 9.75300 4.82022 -0.001596 -0.004563 0.001010
0.74940 7.76915 2.09522 -0.001960 -0.003991 -0.006129
0.74958 9.70057 3.44781 0.001356 -0.011660 0.000560
6.54022 13.69291 4.71546 -0.007068 -0.034623 -0.029328
0.78861 13.60169 3.34481 0.002522 0.007413 0.010788
6.51375 11.60374 0.70157 -0.007385 -0.007162 0.003596
6.47096 5.79697 4.79007 0.003016 0.000744 0.001348
0.75877 11.60357 2.09254 0.013089 -0.000510 0.004305
0.72376 5.78025 3.40568 0.002979 0.002948 -0.003737
2.63906 16.63856 5.64837 0.036899 0.036173 0.037840
6.49812 7.78459 6.11512 0.003409 -0.001465 0.001461
6.50766 9.70441 10.17666 0.000091 -0.016169 -0.004695
0.75197 7.78786 7.51191 -0.001642 -0.004270 -0.005119
0.75847 9.75984 8.80115 0.004693 -0.001241 0.005277
6.51526 13.59816 10.28494 0.003442 0.000277 -0.009553
0.75798 13.69307 8.91692 0.000074 0.021848 -0.016421
6.51092 11.74769 6.10306 0.002742 0.004373 0.012830
6.47065 5.77825 10.21585 0.004057 0.006331 0.002736
0.75588 11.75323 7.51375 0.003445 0.013137 -0.000803
0.72353 5.79762 8.83147 0.002792 -0.000514 0.001102
2.66490 7.76614 0.68849 0.001370 -0.000290 0.006001
2.66923 9.74766 4.81508 0.000280 0.005999 0.002181
4.58165 7.76695 2.09326 0.002305 -0.001527 -0.005685
4.58615 9.69963 3.44286 0.002302 -0.010287 -0.002006
2.72187 13.64671 4.69094 0.002550 -0.020251 -0.001827
4.64004 13.59715 3.32956 -0.009192 0.004762 0.005749
2.67242 11.59484 0.71385 0.004313 0.004345 -0.012973
2.64047 5.79567 4.78941 0.002628 -0.003118 0.000921
4.59989 11.59945 2.08050 -0.010002 0.010301 0.016796
4.55575 5.77854 3.40397 0.002794 0.003981 -0.002155
2.66734 7.78250 6.11404 0.002850 -0.004079 0.003683
2.67040 9.70122 10.17971 0.001657 -0.006297 -0.000529
4.58255 7.78524 7.51288 0.001618 -0.000014 -0.001542
4.58887 9.75365 8.80816 -0.002464 0.000915 0.000862
2.66584 13.58722 10.29949 -0.009688 0.006813 -0.002703
4.57821 13.64155 8.94041 -0.011771 -0.019042 0.012289
2.67459 11.73243 6.11088 -0.001121 0.015874 0.007077
2.63807 5.77663 10.21713 0.000825 0.001556 0.003054
4.59429 11.73675 7.50823 -0.001300 0.007863 -0.007454
4.55425 5.79662 8.83281 0.002282 -0.002484 0.000779
4.62184 16.65656 8.03660 -0.043189 0.041396 -0.061914
2.77414 15.02022 5.61268 0.002125 -0.048156 -0.000707
0.85179 14.93130 2.30961 0.004715 -0.003352 0.004739
2.55721 4.50049 5.86900 -0.000631 -0.003077 0.000122
0.63969 4.47231 2.34092 0.000103 0.001484 0.000946
2.76645 14.90749 0.50185 0.010609 -0.002921 -0.004044
0.84952 15.10558 8.04964 0.128577 -0.143987 0.025342
2.55519 4.46892 0.44476 0.000348 -0.000639 -0.001978
0.64121 4.50528 7.74802 -0.000722 0.001507 0.000566
6.45955 15.08507 5.61030 0.066859 0.086173 0.008813
4.70256 14.91640 2.28578 0.006832 -0.006258 0.004821
6.38791 4.50248 5.87063 -0.000062 0.000220 -0.000499
4.47207 4.46946 2.34047 0.000503 0.003059 0.001409
6.60424 14.92778 0.47983 0.001680 -0.004362 -0.006248
4.53497 15.03544 8.05367 -0.015719 -0.039443 -0.003553
6.38818 4.47114 0.44433 0.001024 0.003968 -0.002947
4.47233 4.50488 7.74890 -0.000350 -0.002275 0.000936
0.08816 15.02230 1.65558 -0.006677 0.003676 0.000572
7.14888 4.41940 6.52247 0.003179 0.000245 0.000429
1.39815 4.38434 1.68855 0.002760 0.002441 0.000462
2.00297 15.02471 1.15108 -0.005565 -0.005775 0.000140
0.10684 15.73639 8.03074 -0.149944 0.104678 0.001032
7.14621 4.38573 1.09768 0.001777 0.001992 -0.001088
1.40242 4.42041 7.09683 0.003456 0.001745 -0.000364
7.20036 15.72871 5.60777 -0.074644 -0.054953 -0.001507
3.92692 15.01782 1.64623 -0.002231 0.003457 0.001326
3.31770 4.41696 6.52117 0.003416 0.001520 0.001077
5.23024 4.38280 1.68764 0.001843 0.002287 0.000396
5.83771 15.02733 1.13276 -0.005055 0.008834 0.007839
3.31371 4.38263 1.09733 0.002369 0.001578 -0.000825
5.23366 4.42160 7.09748 0.002543 0.000060 -0.000202
3.50081 18.34958 6.94278 -0.013789 0.087979 0.009804
3.58088 17.31524 6.87797 -0.022698 -0.089858 0.019635
6.17913 17.01986 7.81149 -0.002555 0.009423 0.008014
3.00192 17.22883 4.21001 -0.001452 0.002398 -0.004034
4.30712 17.24178 9.48905 0.002486 -0.012343 -0.002637
1.06371 16.97239 5.80613 0.021401 0.003868 -0.013587
3.26177 20.09886 7.20192 0.014580 -0.003148 -0.016953
4.44427 20.16752 6.09345 0.012833 0.048346 -0.008411
-----------------------------------------------------------------------------------
total drift: -0.027290 -0.039179 -0.002172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4255394941 eV
energy without entropy= -444.4047054279 energy(sigma->0) = -444.41859481
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.926 0.164 1.794
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.725 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.484 2.066
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.162 1.790
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.771
20 0.725 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.717
26 0.704 0.918 0.164 1.787
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.925 0.061 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.919 0.166 1.789
38 0.724 0.921 0.056 1.701
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 0.627 0.955 0.486 2.068
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.245 2.942 0.010 4.197
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.978 0.005 4.219
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.155
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 0.146 0.004 0.000 0.150
74 0.959 2.263 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.23
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 777.403
User time (sec): 775.144
System time (sec): 2.260
Elapsed time (sec): 777.630
Maximum memory used (kb): 1601604.
Average memory used (kb): N/A
Minor page faults: 179130
Major page faults: 0
Voluntary context switches: 9513