iterations/neb0_image01_iter58_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 21:10:35
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 6 2.35 27 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 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
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 24 2.36 2 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 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 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 0.599 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 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.362 0.593 0.518- 11 1.63 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 1.63 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 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.015 0.621 0.741- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.725 0.640- 74 1.04
74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.61
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.670 0.536- 11 1.62
79 0.425 0.794 0.665- 80 1.62
80 0.580 0.796 0.563- 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)
0.847942080 0.306719450 0.063423950
0.848038030 0.385096500 0.444824720
0.097778000 0.306744110 0.193294650
0.097906080 0.383031380 0.318094110
0.853486300 0.540665070 0.435109450
0.102906910 0.537109410 0.308668440
0.849927370 0.458223030 0.064659930
0.844362880 0.228879210 0.441991530
0.098973680 0.458225180 0.193135860
0.094394010 0.228218270 0.314240980
0.345065160 0.656939120 0.521252480
0.847870270 0.307353510 0.564247170
0.849143890 0.383162980 0.939080930
0.098069990 0.307483260 0.693142190
0.098961740 0.385382980 0.812053540
0.850223800 0.536933940 0.948885250
0.098939220 0.540637840 0.822637660
0.849700060 0.463876400 0.563165910
0.844315470 0.228127550 0.942682150
0.098664830 0.464101040 0.693266870
0.094355080 0.228897290 0.814931930
0.347734680 0.306639400 0.063503470
0.348280000 0.384958660 0.444488370
0.597821060 0.306629430 0.193115540
0.598388260 0.382943430 0.317710280
0.355271370 0.538804290 0.432741460
0.605635870 0.536863190 0.307139730
0.348636980 0.457843520 0.065803230
0.344527960 0.228830460 0.441951430
0.600168290 0.458000940 0.192031380
0.594452600 0.228140800 0.314076190
0.348067020 0.307309500 0.564146860
0.348491130 0.383051220 0.939327310
0.597958690 0.307418490 0.693308930
0.598788790 0.385166920 0.812659950
0.347625450 0.536486760 0.950354280
0.597268170 0.538600470 0.824989090
0.348990340 0.463305400 0.563909960
0.344198580 0.228078060 0.942788760
0.599491290 0.463459430 0.692734590
0.594277790 0.228881690 0.815041660
0.603337630 0.657731010 0.741293410
0.361949850 0.592951340 0.518024590
0.111306500 0.589583690 0.213088790
0.333631420 0.177681850 0.541549400
0.083407780 0.176568860 0.216013720
0.360968610 0.588626330 0.046224680
0.111283130 0.596405650 0.742622290
0.333359730 0.176444880 0.041055050
0.083605960 0.177872440 0.714952120
0.842914530 0.595631120 0.517670800
0.613630410 0.588964360 0.210843400
0.833525030 0.177774040 0.541717560
0.583522760 0.176447300 0.215954900
0.861777110 0.589376400 0.044302780
0.592076110 0.593612140 0.743074040
0.833564180 0.176521880 0.041015460
0.583547140 0.177878040 0.715033120
0.011560850 0.593075820 0.152764230
0.932833230 0.174506900 0.601881390
0.182393520 0.173107870 0.155806410
0.261388030 0.593226300 0.106199970
0.014514280 0.621342070 0.740910730
0.932497950 0.173169590 0.101311870
0.182943120 0.174536010 0.654851030
0.939735080 0.620995090 0.517643560
0.512387050 0.592917370 0.151797130
0.432863280 0.174393540 0.601747830
0.682478180 0.173046380 0.155709610
0.761815250 0.593308350 0.104624070
0.432366920 0.173041950 0.101266300
0.682898640 0.174594260 0.654915920
0.457378940 0.724694550 0.640455360
0.467429130 0.683862810 0.634672160
0.806670260 0.672092590 0.721146500
0.390912830 0.680388430 0.388227370
0.562218170 0.680982950 0.875321290
0.139908000 0.670292250 0.535846330
0.424814200 0.793583230 0.665190130
0.579528700 0.795985110 0.562913830
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)
0.84794208 0.30671945 0.06342395
0.84803803 0.38509650 0.44482472
0.09777800 0.30674411 0.19329465
0.09790608 0.38303138 0.31809411
0.85348630 0.54066507 0.43510945
0.10290691 0.53710941 0.30866844
0.84992737 0.45822303 0.06465993
0.84436288 0.22887921 0.44199153
0.09897368 0.45822518 0.19313586
0.09439401 0.22821827 0.31424098
0.34506516 0.65693912 0.52125248
0.84787027 0.30735351 0.56424717
0.84914389 0.38316298 0.93908093
0.09806999 0.30748326 0.69314219
0.09896174 0.38538298 0.81205354
0.85022380 0.53693394 0.94888525
0.09893922 0.54063784 0.82263766
0.84970006 0.46387640 0.56316591
0.84431547 0.22812755 0.94268215
0.09866483 0.46410104 0.69326687
0.09435508 0.22889729 0.81493193
0.34773468 0.30663940 0.06350347
0.34828000 0.38495866 0.44448837
0.59782106 0.30662943 0.19311554
0.59838826 0.38294343 0.31771028
0.35527137 0.53880429 0.43274146
0.60563587 0.53686319 0.30713973
0.34863698 0.45784352 0.06580323
0.34452796 0.22883046 0.44195143
0.60016829 0.45800094 0.19203138
0.59445260 0.22814080 0.31407619
0.34806702 0.30730950 0.56414686
0.34849113 0.38305122 0.93932731
0.59795869 0.30741849 0.69330893
0.59878879 0.38516692 0.81265995
0.34762545 0.53648676 0.95035428
0.59726817 0.53860047 0.82498909
0.34899034 0.46330540 0.56390996
0.34419858 0.22807806 0.94278876
0.59949129 0.46345943 0.69273459
0.59427779 0.22888169 0.81504166
0.60333763 0.65773101 0.74129341
0.36194985 0.59295134 0.51802459
0.11130650 0.58958369 0.21308879
0.33363142 0.17768185 0.54154940
0.08340778 0.17656886 0.21601372
0.36096861 0.58862633 0.04622468
0.11128313 0.59640565 0.74262229
0.33335973 0.17644488 0.04105505
0.08360596 0.17787244 0.71495212
0.84291453 0.59563112 0.51767080
0.61363041 0.58896436 0.21084340
0.83352503 0.17777404 0.54171756
0.58352276 0.17644730 0.21595490
0.86177711 0.58937640 0.04430278
0.59207611 0.59361214 0.74307404
0.83356418 0.17652188 0.04101546
0.58354714 0.17787804 0.71503312
0.01156085 0.59307582 0.15276423
0.93283323 0.17450690 0.60188139
0.18239352 0.17310787 0.15580641
0.26138803 0.59322630 0.10619997
0.01451428 0.62134207 0.74091073
0.93249795 0.17316959 0.10131187
0.18294312 0.17453601 0.65485103
0.93973508 0.62099509 0.51764356
0.51238705 0.59291737 0.15179713
0.43286328 0.17439354 0.60174783
0.68247818 0.17304638 0.15570961
0.76181525 0.59330835 0.10462407
0.43236692 0.17304195 0.10126630
0.68289864 0.17459426 0.65491592
0.45737894 0.72469455 0.64045536
0.46742913 0.68386281 0.63467216
0.80667026 0.67209259 0.72114650
0.39091283 0.68038843 0.38822737
0.56221817 0.68098295 0.87532129
0.13990800 0.67029225 0.53584633
0.42481420 0.79358323 0.66519013
0.57952870 0.79598511 0.56291383
position of ions in cartesian coordinates (Angst):
6.49786495 7.76803813 0.68734184
6.49860023 9.75303098 4.82068115
0.74928259 7.76866268 2.09478438
0.75026408 9.70072934 3.44726857
6.54035087 13.69299170 4.71539424
0.78858594 13.60294034 3.34512014
6.51307843 11.60504810 0.70073647
6.47043719 5.79664065 4.78997713
0.75844521 11.60510255 2.09306353
0.72335074 5.77990155 3.40551120
2.64426883 16.63777154 5.64894865
6.49731467 7.78409646 6.11489329
6.50707454 9.70406226 10.17706420
0.75152014 7.78738254 7.51176213
0.75835371 9.76028643 8.80043535
6.51535000 13.59849635 10.28331616
0.75818114 13.69230206 8.91513821
6.51133653 11.74822648 6.10317539
6.47007388 5.77760396 10.21609156
0.75607846 11.75391576 7.51311332
0.72305241 5.79709855 8.83162921
2.66472563 7.76601077 0.68820362
2.66890447 9.74954001 4.81703603
4.58116256 7.76575827 2.09284332
4.58550908 9.69850190 3.44310891
2.72248004 13.64586521 4.68973171
4.64104824 13.59670452 3.32855311
2.67164004 11.59543656 0.71312671
2.64015221 5.79540600 4.78954255
4.59914962 11.59942341 2.08109399
4.55534972 5.77793953 3.40372533
2.66727238 7.78298186 6.11380620
2.67052238 9.70123181 10.17973428
4.58221724 7.78574216 7.51356913
4.58857838 9.75481445 8.80700717
2.66388859 13.58717098 10.29923642
4.57692571 13.64070322 8.94062127
2.67434787 11.73376522 6.11123885
2.63762814 5.77635056 10.21724692
4.59396170 11.73766622 7.50734486
4.55401013 5.79670346 8.83281838
4.62343659 16.65782711 8.03358942
2.77365790 15.01720423 5.61396717
0.85295284 14.93191445 2.30929862
2.55665093 4.50000607 5.86891165
0.63916216 4.47181826 2.34099685
2.76613856 14.90766816 0.50094888
0.85277375 15.10468877 8.04799084
2.55456895 4.46867832 0.44492425
0.64068083 4.50483299 7.74812201
6.45933833 15.08507287 5.61013305
4.70231119 14.91622917 2.28496475
6.38738566 4.50234089 5.87073404
4.47159326 4.46873961 2.34035940
6.60388417 14.92666458 0.48012075
4.53713844 15.03393978 8.05288657
6.38768567 4.47062844 0.44449520
4.47178009 4.50497482 7.74899983
0.08859195 15.02035683 1.65554568
7.14839432 4.41959665 6.52274511
1.39769978 4.38416454 1.68851457
2.00304261 15.02416792 1.15091669
0.11122438 15.73623353 8.02944222
7.14582504 4.38572767 1.09794308
1.40191142 4.42033390 7.09679087
7.20128389 15.72744585 5.60983785
3.92647320 15.01634390 1.64506497
3.31707460 4.41672567 6.52129769
5.22989854 4.38260723 1.68746553
5.83786644 15.02624593 1.13383825
3.31327094 4.38249503 1.09744922
5.23312057 4.42180915 7.09749410
3.50494056 18.35375911 6.94078125
3.58195617 17.31964630 6.87810721
6.18159487 17.02155135 7.81525212
2.99560411 17.23165346 4.20732095
4.30833406 17.24671039 9.48608440
1.07212899 16.97595558 5.80710600
3.25539370 20.09844760 7.20883839
4.44098638 20.15927809 6.10044353
--------------------------------------------------------------------------------------------------------
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 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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 2354
Maximum index for augmentation-charges 4217 (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) : 0.2088253E+04 (-0.1160638E+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 = 21728.62290307
-Hartree energ DENC = -35912.43213936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69111534
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00331033
eigenvalues EBANDS = -537.72003920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.25250307 eV
energy without entropy = 2088.24919274 energy(sigma->0) = 2088.25139963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229535E+04 (-0.2142095E+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 = 21728.62290307
-Hartree energ DENC = -35912.43213936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69111534
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00656444
eigenvalues EBANDS = -2767.25853005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.28273368 eV
energy without entropy = -141.28929812 energy(sigma->0) = -141.28492182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3206378E+03 (-0.3170428E+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 = 21728.62290307
-Hartree energ DENC = -35912.43213936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69111534
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00309784
eigenvalues EBANDS = -3087.88662561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.92049152 eV
energy without entropy = -461.91739367 energy(sigma->0) = -461.91945890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1342134E+02 (-0.1319693E+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 = 21728.62290307
-Hartree energ DENC = -35912.43213936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69111534
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00425261
eigenvalues EBANDS = -3101.30680813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.34182880 eV
energy without entropy = -475.33757619 energy(sigma->0) = -475.34041126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5013776E+00 (-0.5010535E+00)
number of electron 325.9999859 magnetization
augmentation part 12.3761314 magnetization
Broyden mixing:
rms(total) = 0.43501E+01 rms(broyden)= 0.43471E+01
rms(prec ) = 0.45595E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -35912.43213936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69111534
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00656635
eigenvalues EBANDS = -3101.80587195
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.84320637 eV
energy without entropy = -475.83664001 energy(sigma->0) = -475.84101758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1704260E+02 (-0.2410071E+02)
number of electron 325.9999852 magnetization
augmentation part 7.8900116 magnetization
Broyden mixing:
rms(total) = 0.41078E+01 rms(broyden)= 0.41059E+01
rms(prec ) = 0.44998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5405
0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36296.02830126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16850263
PAW double counting = 19956.59665129 -19288.28938108
entropy T*S EENTRO = 0.05184753
eigenvalues EBANDS = -2721.80469880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.80060241 eV
energy without entropy = -458.85244994 energy(sigma->0) = -458.81788492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8875573E+01 (-0.4159194E+01)
number of electron 325.9999892 magnetization
augmentation part 9.4025527 magnetization
Broyden mixing:
rms(total) = 0.19822E+01 rms(broyden)= 0.19798E+01
rms(prec ) = 0.20794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7730
1.1537 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36337.59020115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54142383
PAW double counting = 23606.04208783 -22935.66257764
entropy T*S EENTRO = -0.02947452
eigenvalues EBANDS = -2671.73106536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.92502973 eV
energy without entropy = -449.89555521 energy(sigma->0) = -449.91520489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.4490221E+01 (-0.8259562E+00)
number of electron 325.9999889 magnetization
augmentation part 9.5227705 magnetization
Broyden mixing:
rms(total) = 0.11441E+01 rms(broyden)= 0.11439E+01
rms(prec ) = 0.12455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
0.4310 0.9313 2.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36380.42045876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07675444
PAW double counting = 29038.57005712 -28368.92579270
entropy T*S EENTRO = -0.00997606
eigenvalues EBANDS = -2628.23017026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43480894 eV
energy without entropy = -445.42483287 energy(sigma->0) = -445.43148358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.1214719E+01 (-0.2649551E+01)
number of electron 325.9999872 magnetization
augmentation part 8.8886756 magnetization
Broyden mixing:
rms(total) = 0.10095E+01 rms(broyden)= 0.10017E+01
rms(prec ) = 0.10494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9189
2.0106 0.9616 0.4023 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36416.34173810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57752643
PAW double counting = 34746.30166745 -34077.78305970
entropy T*S EENTRO = 0.02741275
eigenvalues EBANDS = -2598.93611379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64952767 eV
energy without entropy = -446.67694042 energy(sigma->0) = -446.65866526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5330724E+00 (-0.1496227E+00)
number of electron 325.9999873 magnetization
augmentation part 8.8520900 magnetization
Broyden mixing:
rms(total) = 0.91132E+00 rms(broyden)= 0.91106E+00
rms(prec ) = 0.95887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
1.7711 0.9728 0.4401 0.8326 0.8326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36416.33519667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70863023
PAW double counting = 34877.66813046 -34208.95138147
entropy T*S EENTRO = 0.02869021
eigenvalues EBANDS = -2598.74010533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11645529 eV
energy without entropy = -446.14514550 energy(sigma->0) = -446.12601869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1188658E+01 (-0.1782884E+00)
number of electron 325.9999875 magnetization
augmentation part 8.9643790 magnetization
Broyden mixing:
rms(total) = 0.58032E+00 rms(broyden)= 0.58004E+00
rms(prec ) = 0.61840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0937
1.6752 1.6752 1.3352 0.8828 0.4486 0.5453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36409.88260700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81785705
PAW double counting = 33981.02494959 -33311.54830113
entropy T*S EENTRO = 0.00327053
eigenvalues EBANDS = -2603.84774316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92779685 eV
energy without entropy = -444.93106738 energy(sigma->0) = -444.92888702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1667051E+00 (-0.5809359E+00)
number of electron 325.9999892 magnetization
augmentation part 9.6760652 magnetization
Broyden mixing:
rms(total) = 0.12037E+01 rms(broyden)= 0.11937E+01
rms(prec ) = 0.13166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
2.3505 1.0871 1.0871 0.8372 0.8372 0.4243 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36419.42809785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83393168
PAW double counting = 33879.30396444 -33209.36691152
entropy T*S EENTRO = -0.02228520
eigenvalues EBANDS = -2594.58647061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76109178 eV
energy without entropy = -444.73880658 energy(sigma->0) = -444.75366338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2338470E+00 (-0.9885128E+00)
number of electron 325.9999877 magnetization
augmentation part 9.0120766 magnetization
Broyden mixing:
rms(total) = 0.37661E+00 rms(broyden)= 0.35422E+00
rms(prec ) = 0.39354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
2.3747 1.1485 1.1485 0.7368 0.7368 0.4504 0.5780 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36420.38198131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96234372
PAW double counting = 34681.15530410 -34011.51383201
entropy T*S EENTRO = 0.00491076
eigenvalues EBANDS = -2594.25876732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52724478 eV
energy without entropy = -444.53215554 energy(sigma->0) = -444.52888170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6496995E-02 (-0.1202830E-01)
number of electron 325.9999876 magnetization
augmentation part 8.9913283 magnetization
Broyden mixing:
rms(total) = 0.34287E+00 rms(broyden)= 0.34187E+00
rms(prec ) = 0.38264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9432
2.3412 1.1553 1.1553 0.7798 0.7798 0.7605 0.7605 0.4224 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36423.19539352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91599401
PAW double counting = 34690.76900487 -34021.12124253
entropy T*S EENTRO = 0.02083098
eigenvalues EBANDS = -2591.41471887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52074779 eV
energy without entropy = -444.54157877 energy(sigma->0) = -444.52769145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1229780E+00 (-0.1927040E-02)
number of electron 325.9999879 magnetization
augmentation part 9.0848589 magnetization
Broyden mixing:
rms(total) = 0.14600E+00 rms(broyden)= 0.14522E+00
rms(prec ) = 0.16340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
2.3806 1.5782 1.5782 0.9144 0.9144 0.7831 0.7831 0.5846 0.4291 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36427.49317172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93758246
PAW double counting = 34695.79671230 -34026.12207699
entropy T*S EENTRO = -0.02673492
eigenvalues EBANDS = -2586.99485824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39776983 eV
energy without entropy = -444.37103491 energy(sigma->0) = -444.38885819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3135147E-02 (-0.1242463E-02)
number of electron 325.9999880 magnetization
augmentation part 9.1252856 magnetization
Broyden mixing:
rms(total) = 0.71902E-01 rms(broyden)= 0.70938E-01
rms(prec ) = 0.78709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.5797 1.7888 1.7888 0.9860 0.9860 0.7923 0.7923 0.7504 0.7504 0.4283
0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36432.23508719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03980923
PAW double counting = 34771.63764469 -34101.98985580
entropy T*S EENTRO = -0.02814441
eigenvalues EBANDS = -2582.33004878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40090498 eV
energy without entropy = -444.37276057 energy(sigma->0) = -444.39152351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1300829E-01 (-0.7265723E-02)
number of electron 325.9999881 magnetization
augmentation part 9.1655955 magnetization
Broyden mixing:
rms(total) = 0.53541E-01 rms(broyden)= 0.51729E-01
rms(prec ) = 0.56673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.4672 2.1714 1.5879 1.5879 0.8429 0.8429 0.9149 0.9149 0.6561 0.6561
0.4283 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36438.89708006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21169457
PAW double counting = 34872.86767185 -34203.25300779
entropy T*S EENTRO = -0.01876263
eigenvalues EBANDS = -2575.82920650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41391327 eV
energy without entropy = -444.39515064 energy(sigma->0) = -444.40765906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5592535E-02 (-0.3861974E-03)
number of electron 325.9999881 magnetization
augmentation part 9.1553394 magnetization
Broyden mixing:
rms(total) = 0.27372E-01 rms(broyden)= 0.27367E-01
rms(prec ) = 0.30025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
2.5881 1.9446 1.5489 1.5489 1.0081 1.0081 0.8374 0.8374 0.6402 0.6402
0.6496 0.4283 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36440.14458908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23101866
PAW double counting = 34880.08312914 -34210.47855184
entropy T*S EENTRO = -0.01906034
eigenvalues EBANDS = -2574.59622963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41950580 eV
energy without entropy = -444.40044546 energy(sigma->0) = -444.41315236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2829071E-03 (-0.1300515E-03)
number of electron 325.9999880 magnetization
augmentation part 9.1496466 magnetization
Broyden mixing:
rms(total) = 0.14313E-01 rms(broyden)= 0.14287E-01
rms(prec ) = 0.16049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
2.5233 2.1596 1.5676 1.5676 1.0311 1.0311 1.1223 1.1223 0.7840 0.7840
0.6546 0.6546 0.4283 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36441.07958461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26122673
PAW double counting = 34897.13499824 -34227.54269093
entropy T*S EENTRO = -0.01970867
eigenvalues EBANDS = -2573.67880675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41978871 eV
energy without entropy = -444.40008004 energy(sigma->0) = -444.41321916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1072642E-02 (-0.3895062E-04)
number of electron 325.9999880 magnetization
augmentation part 9.1475706 magnetization
Broyden mixing:
rms(total) = 0.84301E-02 rms(broyden)= 0.84109E-02
rms(prec ) = 0.98189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
2.5035 2.1517 1.5433 1.5433 1.5576 1.5576 0.9684 0.8942 0.8942 0.7907
0.7907 0.6484 0.6484 0.4283 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36442.14114445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28035368
PAW double counting = 34899.56534492 -34229.97528551
entropy T*S EENTRO = -0.01996267
eigenvalues EBANDS = -2572.63494460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42086135 eV
energy without entropy = -444.40089869 energy(sigma->0) = -444.41420713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8744884E-03 (-0.1849732E-04)
number of electron 325.9999880 magnetization
augmentation part 9.1457413 magnetization
Broyden mixing:
rms(total) = 0.59014E-02 rms(broyden)= 0.58769E-02
rms(prec ) = 0.66972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
3.2906 2.5326 1.8670 1.8670 1.2061 1.2061 0.9210 0.9210 0.9851 0.9851
0.7869 0.7869 0.6589 0.6589 0.4283 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36442.79839318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28982896
PAW double counting = 34895.42985795 -34225.84039119
entropy T*S EENTRO = -0.02033798
eigenvalues EBANDS = -2571.98707769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42173584 eV
energy without entropy = -444.40139786 energy(sigma->0) = -444.41495652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1015808E-02 (-0.2108092E-04)
number of electron 325.9999881 magnetization
augmentation part 9.1502153 magnetization
Broyden mixing:
rms(total) = 0.14708E-01 rms(broyden)= 0.14680E-01
rms(prec ) = 0.16324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
3.0055 2.3362 1.7745 1.7745 1.5407 1.1468 1.1468 1.0272 1.0272 0.7933
0.7933 0.8176 0.8176 0.6556 0.6556 0.4283 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36443.66238624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29381778
PAW double counting = 34891.44315216 -34221.85492692
entropy T*S EENTRO = -0.01960413
eigenvalues EBANDS = -2571.12758159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42275165 eV
energy without entropy = -444.40314752 energy(sigma->0) = -444.41621694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5838870E-04 (-0.1432924E-04)
number of electron 325.9999880 magnetization
augmentation part 9.1447583 magnetization
Broyden mixing:
rms(total) = 0.26755E-02 rms(broyden)= 0.23627E-02
rms(prec ) = 0.26824E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
2.9483 2.0880 1.8936 1.8936 1.3638 1.3638 1.1532 0.9626 0.9626 0.8932
0.8932 0.7721 0.7721 0.3237 0.4283 0.7426 0.6521 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36443.73430125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29833559
PAW double counting = 34894.64352104 -34225.05870580
entropy T*S EENTRO = -0.02074193
eigenvalues EBANDS = -2571.05557820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42269326 eV
energy without entropy = -444.40195133 energy(sigma->0) = -444.41577928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3078901E-03 (-0.3585104E-05)
number of electron 325.9999880 magnetization
augmentation part 9.1444267 magnetization
Broyden mixing:
rms(total) = 0.20016E-02 rms(broyden)= 0.19912E-02
rms(prec ) = 0.22922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.9440 2.7156 2.7156 1.7539 1.7539 1.2371 1.2371 1.0345 1.0345 1.0641
0.3237 0.4283 0.8891 0.8891 0.8025 0.8025 0.7890 0.6522 0.6522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36443.89626839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30075738
PAW double counting = 34896.63330969 -34227.04899767
entropy T*S EENTRO = -0.02074071
eigenvalues EBANDS = -2570.89583873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42300115 eV
energy without entropy = -444.40226044 energy(sigma->0) = -444.41608758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5923443E-03 (-0.1211579E-04)
number of electron 325.9999880 magnetization
augmentation part 9.1410550 magnetization
Broyden mixing:
rms(total) = 0.56644E-02 rms(broyden)= 0.56269E-02
rms(prec ) = 0.62117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
3.5322 2.6851 2.1405 2.1405 1.5748 1.5748 1.0142 1.0142 1.2316 1.2316
0.8907 0.8907 0.9092 0.7812 0.7812 0.3237 0.4283 0.6528 0.6528 0.6446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36444.60814671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31097634
PAW double counting = 34903.45052933 -34233.86880479
entropy T*S EENTRO = -0.02128058
eigenvalues EBANDS = -2570.19164437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42359350 eV
energy without entropy = -444.40231292 energy(sigma->0) = -444.41649997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1026927E-03 (-0.2696396E-05)
number of electron 325.9999880 magnetization
augmentation part 9.1435235 magnetization
Broyden mixing:
rms(total) = 0.96779E-03 rms(broyden)= 0.86974E-03
rms(prec ) = 0.94359E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
5.3222 2.7024 2.2825 1.9127 1.9127 1.4143 1.4143 1.0793 1.0793 0.9592
0.9592 0.9554 0.9435 0.9435 0.7879 0.7879 0.3237 0.4283 0.6499 0.6499
0.6726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36444.78356476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30697749
PAW double counting = 34899.85616410 -34230.27289707
entropy T*S EENTRO = -0.02079932
eigenvalues EBANDS = -2570.01435391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42369619 eV
energy without entropy = -444.40289687 energy(sigma->0) = -444.41676308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.8687908E-04 (-0.3028618E-05)
number of electron 325.9999880 magnetization
augmentation part 9.1438472 magnetization
Broyden mixing:
rms(total) = 0.76285E-03 rms(broyden)= 0.76117E-03
rms(prec ) = 0.80644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
5.5891 2.7411 2.2508 1.9657 1.9657 1.3886 1.3886 1.0589 1.0589 0.9550
0.9550 1.0708 0.9338 0.9338 0.7880 0.7880 0.3237 0.4283 0.6496 0.6496
0.6237 0.6237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36444.94565981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30709832
PAW double counting = 34898.34195116 -34228.75822784
entropy T*S EENTRO = -0.02081836
eigenvalues EBANDS = -2569.85290380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42378307 eV
energy without entropy = -444.40296470 energy(sigma->0) = -444.41684361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1586955E-04 (-0.3728303E-06)
number of electron 325.9999880 magnetization
augmentation part 9.1439444 magnetization
Broyden mixing:
rms(total) = 0.50282E-03 rms(broyden)= 0.50129E-03
rms(prec ) = 0.54275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
5.7864 2.6719 2.3346 2.3346 1.5945 1.5945 1.6419 1.0195 1.0195 1.1312
1.1312 0.9311 0.9311 0.3237 0.4283 0.7884 0.7884 0.8923 0.8923 0.9246
0.6507 0.6507 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36444.97690352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30716514
PAW double counting = 34897.97709657 -34228.39293142
entropy T*S EENTRO = -0.02079411
eigenvalues EBANDS = -2569.82220886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42379894 eV
energy without entropy = -444.40300482 energy(sigma->0) = -444.41686757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2532130E-04 (-0.7829226E-06)
number of electron 325.9999880 magnetization
augmentation part 9.1446232 magnetization
Broyden mixing:
rms(total) = 0.16341E-02 rms(broyden)= 0.16272E-02
rms(prec ) = 0.18176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
6.4456 2.8071 2.4110 2.4110 1.6105 1.6105 1.4833 1.4833 1.0061 1.0061
1.0926 1.0926 0.9493 0.9493 0.3237 0.4283 0.7883 0.7883 0.8999 0.8999
0.6492 0.6492 0.8291 0.7025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36444.99520169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30574716
PAW double counting = 34896.20516664 -34226.61969054
entropy T*S EENTRO = -0.02066925
eigenvalues EBANDS = -2569.80395385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42382426 eV
energy without entropy = -444.40315501 energy(sigma->0) = -444.41693451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1288555E-04 (-0.1674763E-06)
number of electron 325.9999880 magnetization
augmentation part 9.1442268 magnetization
Broyden mixing:
rms(total) = 0.65145E-03 rms(broyden)= 0.64681E-03
rms(prec ) = 0.72029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
6.9613 2.9740 2.6982 1.9786 1.9786 1.5536 1.5536 1.2923 1.2923 0.9936
0.9936 1.0788 1.0788 0.9762 0.9762 0.3237 0.4283 0.7886 0.7886 0.8845
0.8845 0.6495 0.6495 0.7877 0.6893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36445.00756979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30551784
PAW double counting = 34895.66662831 -34226.08100638
entropy T*S EENTRO = -0.02076187
eigenvalues EBANDS = -2569.79142254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42383714 eV
energy without entropy = -444.40307527 energy(sigma->0) = -444.41691652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9858675E-05 (-0.6504203E-07)
number of electron 325.9999880 magnetization
augmentation part 9.1442268 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21728.62290307
-Hartree energ DENC = -36445.01564690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30538941
PAW double counting = 34895.70023954 -34226.11455539
entropy T*S EENTRO = -0.02079658
eigenvalues EBANDS = -2569.78325436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42384700 eV
energy without entropy = -444.40305043 energy(sigma->0) = -444.41691481
--------------------------------------------------------------------------------------------------------
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 -89.5810 2 -89.6292 3 -89.5809 4 -89.5948 5 -89.7190
6 -89.7404 7 -89.4546 8 -89.9257 9 -89.4604 10 -89.9180
11 -90.5583 12 -89.5555 13 -89.5962 14 -89.5573 15 -89.6333
16 -89.7194 17 -89.7251 18 -89.5690 19 -89.9177 20 -89.5735
21 -89.9263 22 -89.5779 23 -89.6360 24 -89.5792 25 -89.5943
26 -89.8687 27 -89.6948 28 -89.4370 29 -89.9265 30 -89.4417
31 -89.9169 32 -89.5586 33 -89.5945 34 -89.5590 35 -89.6389
36 -89.6807 37 -89.8550 38 -89.5957 39 -89.9164 40 -89.5976
41 -89.9252 42 -90.5465 43 -76.5858 44 -76.5923 45 -76.7189
46 -76.7241 47 -76.5211 48 -76.3259 49 -76.7234 50 -76.7207
51 -76.3130 52 -76.5342 53 -76.7177 54 -76.7218 55 -76.5556
56 -76.5650 57 -76.7239 58 -76.7179 59 -39.8103 60 -40.0257
61 -40.0570 62 -39.7510 63 -40.2734 64 -40.0561 65 -40.0290
66 -40.1686 67 -39.7193 68 -40.0292 69 -40.0561 70 -39.7210
71 -40.0568 72 -40.0257 73 -38.6761 74 -68.4709 75 -80.9123
76 -80.5773 77 -80.5923 78 -80.9760 79 -80.0059 80 -79.7630
E-fermi : -0.5344 XC(G=0): -5.5683 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2650 2.00000
2 -25.2137 2.00000
3 -24.6191 2.00000
4 -24.6121 2.00000
5 -24.1983 2.00000
6 -21.4595 2.00000
7 -21.4162 2.00000
8 -21.3538 2.00000
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18 -20.6022 2.00000
19 -20.5579 2.00000
20 -20.4873 2.00000
21 -20.4262 2.00000
22 -20.2147 2.00000
23 -16.5069 2.00000
24 -12.1080 2.00000
25 -11.4410 2.00000
26 -11.1185 2.00000
27 -11.0334 2.00000
28 -10.7367 2.00000
29 -10.7203 2.00000
30 -10.4843 2.00000
31 -10.4179 2.00000
32 -10.2233 2.00000
33 -10.1938 2.00000
34 -10.0842 2.00000
35 -10.0673 2.00000
36 -9.9787 2.00000
37 -9.9754 2.00000
38 -9.8358 2.00000
39 -9.8043 2.00000
40 -9.7859 2.00000
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42 -9.4711 2.00000
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48 -8.9034 2.00000
49 -8.8310 2.00000
50 -8.6840 2.00000
51 -8.6213 2.00000
52 -8.4901 2.00000
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55 -8.1468 2.00000
56 -8.0356 2.00000
57 -7.9219 2.00000
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60 -7.5528 2.00000
61 -7.4734 2.00000
62 -7.4398 2.00000
63 -7.3730 2.00000
64 -7.3522 2.00000
65 -7.1201 2.00000
66 -7.0537 2.00000
67 -6.9877 2.00000
68 -6.8838 2.00000
69 -6.8780 2.00000
70 -6.7882 2.00000
71 -6.7278 2.00000
72 -6.6661 2.00000
73 -6.6044 2.00000
74 -6.5852 2.00000
75 -6.5764 2.00000
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77 -6.4422 2.00000
78 -6.3408 2.00000
79 -6.1672 2.00000
80 -6.0954 2.00000
81 -6.0344 2.00000
82 -5.9312 2.00000
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84 -5.7770 2.00000
85 -5.6083 2.00000
86 -5.5772 2.00000
87 -5.5138 2.00000
88 -5.4913 2.00000
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91 -5.3185 2.00000
92 -5.2322 2.00000
93 -5.2062 2.00000
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95 -5.0481 2.00000
96 -4.9202 2.00000
97 -4.9078 2.00000
98 -4.8236 2.00000
99 -4.7654 2.00000
100 -4.7467 2.00000
101 -4.7454 2.00000
102 -4.7317 2.00000
103 -4.5833 2.00000
104 -4.5596 2.00000
105 -4.5028 2.00000
106 -4.4553 2.00000
107 -4.4404 2.00000
108 -4.4166 2.00000
109 -4.4095 2.00000
110 -4.3780 2.00000
111 -4.3401 2.00000
112 -4.3184 2.00000
113 -4.3123 2.00000
114 -4.2697 2.00000
115 -4.2249 2.00000
116 -4.1870 2.00000
117 -4.1566 2.00000
118 -4.1506 2.00000
119 -4.0927 2.00000
120 -3.9720 2.00000
121 -3.9371 2.00000
122 -3.9144 2.00000
123 -3.8436 2.00000
124 -3.8406 2.00000
125 -3.7620 2.00000
126 -3.5359 2.00000
127 -3.4877 2.00000
128 -3.4681 2.00000
129 -3.4592 2.00000
130 -3.3753 2.00000
131 -3.3089 2.00000
132 -3.2794 2.00000
133 -3.2299 2.00000
134 -3.2108 2.00000
135 -3.1964 2.00000
136 -2.9419 2.00000
137 -2.9043 2.00000
138 -2.5401 2.00000
139 -2.4218 2.00000
140 -2.3927 2.00000
141 -2.3157 2.00000
142 -2.3088 2.00000
143 -2.2128 2.00000
144 -2.1920 2.00000
145 -2.0878 2.00000
146 -2.0767 2.00000
147 -2.0614 2.00000
148 -2.0414 2.00000
149 -1.9976 2.00000
150 -1.9897 2.00000
151 -1.9665 2.00000
152 -1.9124 2.00000
153 -1.8586 2.00000
154 -1.8354 2.00000
155 -1.7098 2.00000
156 -1.6918 2.00000
157 -1.5470 2.00000
158 -1.5348 2.00000
159 -1.4093 2.00000
160 -1.1948 2.00003
161 -1.0041 2.00444
162 -0.7372 2.05305
163 -0.4594 0.41238
164 -0.4207 0.18923
165 0.5572 -0.00000
166 0.8833 -0.00000
167 0.8885 -0.00000
168 0.9500 -0.00000
169 0.9551 -0.00000
170 0.9589 -0.00000
171 1.1285 -0.00000
172 1.1591 -0.00000
173 1.1857 -0.00000
174 1.2454 -0.00000
175 1.2927 -0.00000
176 1.4605 -0.00000
177 1.4750 -0.00000
178 1.6234 -0.00000
179 1.7735 -0.00000
180 1.8131 -0.00000
181 1.9428 -0.00000
182 1.9459 -0.00000
183 2.3169 -0.00000
184 2.3235 -0.00000
185 2.3985 -0.00000
186 2.4745 -0.00000
187 2.4784 -0.00000
188 2.5161 -0.00000
189 2.6442 -0.00000
190 2.6927 -0.00000
191 2.7018 -0.00000
192 2.7350 -0.00000
193 2.7663 -0.00000
194 2.7752 -0.00000
195 2.7877 -0.00000
196 3.0600 -0.00000
197 3.0683 -0.00000
198 3.1425 -0.00000
199 3.2274 -0.00000
200 3.4120 -0.00000
201 3.4222 -0.00000
202 3.4272 -0.00000
203 3.4520 -0.00000
204 3.4538 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2624 2.00000
2 -25.2151 2.00000
3 -24.6185 2.00000
4 -24.6117 2.00000
5 -24.1976 2.00000
6 -21.3020 2.00000
7 -21.3006 2.00000
8 -21.2690 2.00000
9 -21.2675 2.00000
10 -21.1930 2.00000
11 -21.1703 2.00000
12 -20.9337 2.00000
13 -20.7130 2.00000
14 -20.6549 2.00000
15 -20.6076 2.00000
16 -20.6067 2.00000
17 -20.5934 2.00000
18 -20.5676 2.00000
19 -20.5662 2.00000
20 -20.5558 2.00000
21 -20.3908 2.00000
22 -20.3527 2.00000
23 -16.5064 2.00000
24 -11.5845 2.00000
25 -11.5718 2.00000
26 -10.9931 2.00000
27 -10.9435 2.00000
28 -10.7823 2.00000
29 -10.6867 2.00000
30 -10.5833 2.00000
31 -10.5655 2.00000
32 -10.5397 2.00000
33 -10.4046 2.00000
34 -10.3395 2.00000
35 -10.2626 2.00000
36 -10.1261 2.00000
37 -10.0625 2.00000
38 -10.0306 2.00000
39 -9.9919 2.00000
40 -9.5975 2.00000
41 -9.5723 2.00000
42 -9.4287 2.00000
43 -9.3720 2.00000
44 -9.3011 2.00000
45 -9.2406 2.00000
46 -9.1383 2.00000
47 -9.1354 2.00000
48 -9.1030 2.00000
49 -9.0610 2.00000
50 -8.5853 2.00000
51 -8.4598 2.00000
52 -8.4047 2.00000
53 -8.2045 2.00000
54 -8.2012 2.00000
55 -8.1187 2.00000
56 -8.0495 2.00000
57 -7.9838 2.00000
58 -7.8222 2.00000
59 -7.6122 2.00000
60 -7.3685 2.00000
61 -7.3270 2.00000
62 -7.2731 2.00000
63 -7.2665 2.00000
64 -7.1793 2.00000
65 -7.1497 2.00000
66 -7.1255 2.00000
67 -6.9996 2.00000
68 -6.9073 2.00000
69 -6.8816 2.00000
70 -6.6215 2.00000
71 -6.5997 2.00000
72 -6.5143 2.00000
73 -6.4236 2.00000
74 -6.3999 2.00000
75 -6.2961 2.00000
76 -6.1499 2.00000
77 -5.9677 2.00000
78 -5.8412 2.00000
79 -5.8113 2.00000
80 -5.7907 2.00000
81 -5.7467 2.00000
82 -5.7303 2.00000
83 -5.6483 2.00000
84 -5.6380 2.00000
85 -5.6007 2.00000
86 -5.5053 2.00000
87 -5.4382 2.00000
88 -5.4127 2.00000
89 -5.2489 2.00000
90 -5.2114 2.00000
91 -5.2001 2.00000
92 -5.1811 2.00000
93 -5.1195 2.00000
94 -5.1075 2.00000
95 -5.0998 2.00000
96 -4.9682 2.00000
97 -4.9425 2.00000
98 -4.9245 2.00000
99 -4.8940 2.00000
100 -4.8401 2.00000
101 -4.7778 2.00000
102 -4.7560 2.00000
103 -4.7312 2.00000
104 -4.6942 2.00000
105 -4.6627 2.00000
106 -4.6367 2.00000
107 -4.5668 2.00000
108 -4.5125 2.00000
109 -4.4417 2.00000
110 -4.3775 2.00000
111 -4.3560 2.00000
112 -4.3370 2.00000
113 -4.3153 2.00000
114 -4.3038 2.00000
115 -4.2510 2.00000
116 -4.2207 2.00000
117 -4.2096 2.00000
118 -4.1166 2.00000
119 -4.0883 2.00000
120 -4.0448 2.00000
121 -3.9845 2.00000
122 -3.9626 2.00000
123 -3.8581 2.00000
124 -3.8129 2.00000
125 -3.7308 2.00000
126 -3.7007 2.00000
127 -3.6544 2.00000
128 -3.6457 2.00000
129 -3.5819 2.00000
130 -3.5697 2.00000
131 -3.4486 2.00000
132 -3.4035 2.00000
133 -3.2325 2.00000
134 -3.1994 2.00000
135 -3.1137 2.00000
136 -3.0887 2.00000
137 -3.0128 2.00000
138 -3.0095 2.00000
139 -2.8555 2.00000
140 -2.8370 2.00000
141 -2.8275 2.00000
142 -2.7856 2.00000
143 -2.6697 2.00000
144 -2.6247 2.00000
145 -2.5366 2.00000
146 -2.4662 2.00000
147 -2.3993 2.00000
148 -2.3144 2.00000
149 -2.1770 2.00000
150 -2.0782 2.00000
151 -2.0752 2.00000
152 -1.9785 2.00000
153 -1.9655 2.00000
154 -1.9324 2.00000
155 -1.9194 2.00000
156 -1.7889 2.00000
157 -1.7788 2.00000
158 -1.6971 2.00000
159 -1.6718 2.00000
160 -1.6161 2.00000
161 -1.6021 2.00000
162 -1.4641 2.00000
163 -1.4518 2.00000
164 -0.4581 0.40379
165 0.6212 -0.00000
166 0.6289 -0.00000
167 1.0958 -0.00000
168 1.0974 -0.00000
169 1.7985 -0.00000
170 1.8100 -0.00000
171 1.8560 -0.00000
172 1.8633 -0.00000
173 1.8847 -0.00000
174 1.8913 -0.00000
175 2.0415 -0.00000
176 2.0472 -0.00000
177 2.2405 -0.00000
178 2.2531 -0.00000
179 2.4337 -0.00000
180 2.4450 -0.00000
181 2.5110 -0.00000
182 2.5154 -0.00000
183 2.6137 -0.00000
184 2.6255 -0.00000
185 2.6330 -0.00000
186 2.6495 -0.00000
187 2.6507 -0.00000
188 2.6649 -0.00000
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190 2.8560 -0.00000
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195 3.5866 -0.00000
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199 3.7395 -0.00000
200 3.7441 -0.00000
201 3.7565 -0.00000
202 3.7632 -0.00000
203 3.8708 -0.00000
204 3.8806 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2644 2.00000
2 -25.2131 2.00000
3 -24.6187 2.00000
4 -24.6120 2.00000
5 -24.1981 2.00000
6 -21.4429 2.00000
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10 -20.9276 2.00000
11 -20.9268 2.00000
12 -20.9236 2.00000
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14 -20.7876 2.00000
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20 -20.4654 2.00000
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22 -20.2160 2.00000
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25 -11.8297 2.00000
26 -11.2281 2.00000
27 -11.1996 2.00000
28 -10.6340 2.00000
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60 -7.4955 2.00000
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69 -6.7147 2.00000
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80 -6.1400 2.00000
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84 -5.8371 2.00000
85 -5.8028 2.00000
86 -5.5514 2.00000
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91 -5.2069 2.00000
92 -5.1855 2.00000
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95 -5.1578 2.00000
96 -5.1372 2.00000
97 -5.0917 2.00000
98 -4.9822 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27736.00849-33130.19825 27122.74711 53.37948 -54.54338 -157.40741
Hartree 32148.11266-26864.36953 31161.20021 48.59121 -54.73666 -99.24160
E(xc) -1327.80800 -1329.47020 -1327.28457 0.03940 0.03680 -0.21508
Local -64126.63085 55715.65011-62517.16194 -111.79888 109.95527 231.43861
n-local 898.36543 907.34285 907.79370 -1.47093 0.11975 -0.10411
augment -27.46487 -17.24869 -25.02815 0.41448 0.18872 5.46588
Kinetic 4551.83115 4555.31512 4513.00872 10.34147 -1.28930 18.58730
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0293322 -18.4219225 -20.1682690 -0.5037678 -0.2688092 -1.4764102
in kB -2.3076156 -14.0330320 -15.3633240 -0.3837488 -0.2047673 -1.1246661
external PRESSURE = -10.5679905 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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0.257E+02 0.616E+03 0.504E+02 -.493E+02 -.637E+03 -.566E+02 0.236E+02 0.208E+02 0.615E+01 -.639E-04 0.201E-02 0.251E-05
0.261E+02 0.619E+03 -.501E+02 -.499E+02 -.640E+03 0.566E+02 0.238E+02 0.210E+02 -.654E+01 -.822E-04 0.146E-02 -.329E-03
-.472E+02 -.452E+03 0.698E+01 0.697E+02 0.473E+03 -.135E+02 -.225E+02 -.210E+02 0.646E+01 -.605E-04 -.285E-02 0.134E-05
0.721E+01 -.204E+03 -.126E+02 -.991E+01 0.198E+03 -.450E+01 0.267E+01 0.646E+01 0.170E+02 -.971E-04 -.319E-02 -.212E-03
0.261E+02 0.619E+03 0.504E+02 -.498E+02 -.640E+03 -.569E+02 0.237E+02 0.210E+02 0.649E+01 -.729E-04 0.135E-02 0.977E-04
0.259E+02 0.615E+03 -.506E+02 -.495E+02 -.636E+03 0.567E+02 0.236E+02 0.208E+02 -.608E+01 -.653E-04 0.186E-02 0.228E-03
0.404E+02 -.851E+02 0.316E+02 -.455E+02 0.859E+02 -.361E+02 0.514E+01 -.839E+00 0.452E+01 0.243E-04 -.492E-03 0.649E-05
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.808E+00 -.466E+01 -.971E-05 0.330E-03 0.970E-05
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.529E+01 0.848E+00 0.470E+01 -.563E-05 0.233E-03 -.314E-04
0.421E+02 -.853E+02 -.289E+02 -.472E+02 0.864E+02 0.334E+02 0.512E+01 -.104E+01 -.450E+01 -.220E-05 -.474E-03 0.153E-04
0.448E+02 -.118E+03 -.170E+02 -.511E+02 0.123E+03 0.167E+02 0.614E+01 -.554E+01 0.304E+00 -.822E-04 -.517E-03 0.376E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.828E+00 -.470E+01 0.238E-05 0.226E-03 -.742E-05
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.820E+00 0.466E+01 0.786E-06 0.323E-03 0.281E-04
-.419E+02 -.116E+03 0.181E+02 0.478E+02 0.121E+03 -.179E+02 -.594E+01 -.545E+01 -.153E+00 0.594E-04 -.540E-03 -.218E-04
0.382E+02 -.818E+02 0.300E+02 -.434E+02 0.828E+02 -.343E+02 0.518E+01 -.921E+00 0.439E+01 -.420E-04 -.463E-03 -.410E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.812E+00 -.467E+01 -.233E-05 0.327E-03 0.167E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.529E+01 0.838E+00 0.470E+01 -.104E-04 0.232E-03 -.280E-04
0.349E+02 -.845E+02 -.331E+02 -.400E+02 0.854E+02 0.375E+02 0.506E+01 -.908E+00 -.444E+01 0.611E-05 -.476E-03 -.285E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 -.159E-04 0.225E-03 -.233E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.810E+00 0.466E+01 -.129E-04 0.322E-03 0.372E-04
0.992E+01 -.141E+03 -.806E+01 -.104E+02 0.148E+03 0.847E+01 0.492E+00 -.676E+01 -.406E+00 -.434E-04 -.113E-02 0.752E-04
0.928E+01 -.488E+03 -.874E+01 -.919E+01 0.485E+03 0.872E+01 -.719E-01 0.297E+01 0.159E-01 -.306E-05 -.367E-02 0.129E-03
-.206E+03 -.747E+03 -.502E+02 0.248E+03 0.760E+03 0.434E+02 -.411E+02 -.132E+02 0.675E+01 -.376E-03 -.424E-02 0.718E-03
-.543E+02 -.772E+03 0.322E+03 0.651E+02 0.791E+03 -.364E+03 -.108E+02 -.188E+02 0.427E+02 -.234E-03 -.392E-02 -.432E-03
0.506E+02 -.779E+03 -.323E+03 -.603E+02 0.797E+03 0.366E+03 0.972E+01 -.184E+02 -.430E+02 0.299E-03 -.354E-02 0.531E-03
0.204E+03 -.745E+03 0.569E+02 -.245E+03 0.757E+03 -.519E+02 0.409E+02 -.127E+02 -.499E+01 0.470E-03 -.437E-02 -.385E-03
0.193E+03 -.697E+03 -.191E+03 -.205E+03 0.703E+03 0.203E+03 0.121E+02 -.563E+01 -.114E+02 -.448E-02 -.130E-03 0.510E-02
-.206E+03 -.676E+03 0.210E+03 0.218E+03 0.679E+03 -.221E+03 -.123E+02 -.280E+01 0.115E+02 0.488E-02 0.565E-03 -.482E-02
-----------------------------------------------------------------------------------------------
-.754E+02 0.108E+01 0.886E+00 -.853E-13 0.193E-11 -.284E-13 0.754E+02 -.107E+01 -.897E+00 -.923E-04 -.438E-01 0.980E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49786 7.76804 0.68734 -0.000024 0.002909 0.002486
6.49860 9.75303 4.82068 -0.003523 -0.003838 -0.007780
0.74928 7.76866 2.09478 -0.000739 -0.000277 -0.001427
0.75026 9.70073 3.44727 -0.003984 -0.009012 0.006491
6.54035 13.69299 4.71539 -0.005531 -0.035670 -0.032163
0.78859 13.60294 3.34512 0.009154 0.001715 0.011131
6.51308 11.60505 0.70074 -0.003691 -0.021402 0.010458
6.47044 5.79664 4.78998 0.002576 0.000753 -0.000406
0.75845 11.60510 2.09306 0.009335 -0.009880 -0.003940
0.72335 5.77990 3.40551 0.001992 0.004143 0.000630
2.64427 16.63777 5.64895 0.022051 0.049998 -0.038729
6.49731 7.78410 6.11489 0.003867 0.000831 0.004347
6.50707 9.70406 10.17706 0.002868 -0.009554 -0.010436
0.75152 7.78738 7.51176 0.000305 -0.002926 -0.004364
0.75835 9.76029 8.80044 0.001646 -0.008033 0.014260
6.51535 13.59850 10.28332 -0.005042 0.001924 -0.000345
0.75818 13.69230 8.91514 -0.005492 0.035803 -0.013129
6.51134 11.74823 6.10318 -0.002286 0.000944 0.007361
6.47007 5.77760 10.21609 0.004243 0.004776 -0.000830
0.75608 11.75392 7.51311 -0.000565 0.004890 -0.000238
0.72305 5.79710 8.83163 0.002560 0.000107 0.001035
2.66473 7.76601 0.68820 0.000104 -0.001645 0.005030
2.66890 9.74954 4.81704 0.002370 -0.012293 -0.017912
4.58116 7.76576 2.09284 0.002816 0.005764 -0.003421
4.58551 9.69850 3.44311 0.007334 -0.001972 0.002689
2.72248 13.64587 4.68973 0.003521 -0.023069 -0.006685
4.64105 13.59670 3.32855 -0.016526 0.011722 0.012924
2.67164 11.59544 0.71313 0.007818 -0.001161 -0.000062
2.64015 5.79541 4.78954 0.000748 -0.001133 -0.002014
4.59915 11.59942 2.08109 -0.005855 0.000117 0.003890
4.55535 5.77794 3.40373 0.001303 0.001714 0.001561
2.66727 7.78298 6.11381 -0.000118 -0.008159 0.006963
2.67052 9.70123 10.17973 -0.002050 -0.003458 -0.007178
4.58222 7.78574 7.51357 0.000723 -0.004444 -0.009049
4.58858 9.75481 8.80701 0.000748 -0.005065 0.013578
2.66389 13.58717 10.29924 0.004449 0.007128 -0.006507
4.57693 13.64070 8.94062 -0.003098 -0.008412 0.012416
2.67435 11.73377 6.11124 0.002044 0.010924 0.001881
2.63763 5.77635 10.21725 0.002546 0.001521 -0.000236
4.59396 11.73767 7.50734 0.003239 0.004816 -0.003572
4.55401 5.79670 8.83282 -0.001541 -0.003176 0.004410
4.62344 16.65783 8.03359 -0.031427 0.013008 0.036086
2.77366 15.01720 5.61397 0.024243 0.037876 0.007987
0.85295 14.93191 2.30930 -0.006648 -0.007673 0.001835
2.55665 4.50001 5.86891 0.001694 0.000516 0.002608
0.63916 4.47182 2.34100 0.002399 0.002243 -0.001705
2.76614 14.90767 0.50095 0.007057 -0.006285 -0.001199
0.85277 15.10469 8.04799 0.136337 -0.155455 0.023971
2.55457 4.46868 0.44492 0.002991 0.000950 0.000024
0.64068 4.50483 7.74812 0.001481 0.002428 -0.001495
6.45934 15.08507 5.61013 0.069712 0.097708 0.014052
4.70231 14.91623 2.28496 0.003008 -0.010472 0.003824
6.38739 4.50234 5.87073 0.002317 0.000735 0.001537
4.47159 4.46874 2.34036 0.003002 0.004212 -0.000238
6.60388 14.92666 0.48012 0.010172 -0.004822 -0.008396
4.53714 15.03394 8.05289 -0.021679 0.058401 -0.015691
6.38769 4.47063 0.44450 0.002757 0.002703 0.000526
4.47178 4.50497 7.74900 0.001990 -0.001646 -0.001920
0.08859 15.02036 1.65555 -0.002619 0.012625 -0.001399
7.14839 4.41960 6.52275 0.001121 -0.000887 -0.001300
1.39770 4.38416 1.68851 0.000855 0.001290 0.001785
2.00304 15.02417 1.15092 -0.004946 -0.000536 0.000733
0.11122 15.73623 8.02944 -0.163009 0.119725 0.001667
7.14583 4.38573 1.09794 0.000151 0.000084 -0.001725
1.40191 4.42033 7.09679 0.001649 0.000468 0.000923
7.20128 15.72745 5.60984 -0.076326 -0.055504 -0.003573
3.92647 15.01634 1.64506 0.002960 0.006665 0.003338
3.31707 4.41673 6.52130 0.001833 0.000917 -0.000271
5.22990 4.38261 1.68747 -0.000415 0.000262 0.001597
5.83787 15.02625 1.13384 -0.007483 0.007662 0.002888
3.31327 4.38250 1.09745 0.000550 0.000334 -0.001708
5.23312 4.42181 7.09749 0.001376 -0.001092 0.000434
3.50494 18.35376 6.94078 -0.025897 0.105348 0.011821
3.58196 17.31965 6.87811 0.018634 -0.172082 -0.005334
6.18159 17.02155 7.81525 -0.001238 -0.003317 -0.015374
2.99560 17.23165 4.20732 0.032598 -0.041646 0.042721
4.30833 17.24671 9.48608 0.002904 -0.044663 -0.034327
1.07213 16.97596 5.80711 -0.063364 -0.003287 0.008999
3.25539 20.09845 7.20884 0.029923 0.001564 -0.031399
4.44099 20.15928 6.10044 0.001038 0.053723 0.004581
-----------------------------------------------------------------------------------
total drift: -0.033852 -0.030795 -0.010202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4238470027 eV
energy without entropy= -444.4030504253 energy(sigma->0) = -444.41691481
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.061 1.708
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 0.929 0.151 1.788
7 0.725 0.941 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.484 2.065
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.060 1.708
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.162 1.791
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
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 1.716
26 0.704 0.918 0.165 1.787
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.915 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 0.924 0.061 1.708
36 0.709 0.930 0.152 1.792
37 0.704 0.919 0.166 1.790
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.953 0.484 2.064
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
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 4.187
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 2.977 0.005 4.217
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 0.149 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 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.150
74 0.959 2.264 0.008 3.231
75 1.472 3.754 0.005 5.231
76 1.474 3.749 0.006 5.229
77 1.474 3.750 0.006 5.229
78 1.472 3.755 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.00 177.22
total amount of memory used by VASP MPI-rank0 810223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9208. 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): 797.114
User time (sec): 795.154
System time (sec): 1.960
Elapsed time (sec): 797.215
Maximum memory used (kb): 1588888.
Average memory used (kb): N/A
Minor page faults: 179357
Major page faults: 0
Voluntary context switches: 8541