iterations/neb0_image04_iter67_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:11:04
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 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 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 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.337 0.658 0.521- 76 1.58 78 1.62 43 1.64 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 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 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.39
27 0.607 0.538 0.309- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.599 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.604 0.660 0.738- 77 1.59 75 1.60 56 1.64 74 1.71
43 0.353 0.594 0.520- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.124 0.599 0.752- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 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 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.026 0.622 0.737- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.623 0.517- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.433 0.747 0.656- 79 0.97
74 0.472 0.686 0.627- 11 1.70 42 1.71
75 0.806 0.675 0.719- 42 1.60
76 0.365 0.679 0.385- 11 1.58
77 0.557 0.680 0.874- 42 1.59
78 0.132 0.669 0.547- 11 1.62
79 0.417 0.784 0.674- 73 0.97
80 0.586 0.741 0.522-
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)
0.848409090 0.307223360 0.063017070
0.848569140 0.385302810 0.444914430
0.098416500 0.307072220 0.193218640
0.098358800 0.383362590 0.318085310
0.856239290 0.541037520 0.436855800
0.102974300 0.537329020 0.307018760
0.850063070 0.458867470 0.064450630
0.845249180 0.229287680 0.442179960
0.099223810 0.458376460 0.192532830
0.095142700 0.228545230 0.314013770
0.336700270 0.658192100 0.521381130
0.848924830 0.307709070 0.564566560
0.849354340 0.383901950 0.938959000
0.099042670 0.308266680 0.693781470
0.099297300 0.386404520 0.812179600
0.851066240 0.537858300 0.949275260
0.101660340 0.541701080 0.824608010
0.849942000 0.464038290 0.562789430
0.845171110 0.228471830 0.942581080
0.098942680 0.465131970 0.693392710
0.095296990 0.229428290 0.814703500
0.348297540 0.306998590 0.063018310
0.348811200 0.385328140 0.444393880
0.598267450 0.307187150 0.193260950
0.599036880 0.383578070 0.317877450
0.353686000 0.539905710 0.434054260
0.606688410 0.538181880 0.308570550
0.350758400 0.458019700 0.066984460
0.345191310 0.229267860 0.442021290
0.601951820 0.458896860 0.193372100
0.595201600 0.228599300 0.314029840
0.348640060 0.307770010 0.564111660
0.349069680 0.383609150 0.939287000
0.598570920 0.307922060 0.693422680
0.599168560 0.385825330 0.812339530
0.350696190 0.536730040 0.952199040
0.598514340 0.540152920 0.823834790
0.348921650 0.463686300 0.563480490
0.345098100 0.228388220 0.942700100
0.599557960 0.464209390 0.692608620
0.595052910 0.229250920 0.814721010
0.604487600 0.659939250 0.738268980
0.353391710 0.593707320 0.519825590
0.110811160 0.589742710 0.211866060
0.334133320 0.178037660 0.541183590
0.083848360 0.176892440 0.216003560
0.362900200 0.588885750 0.047710590
0.123832880 0.598706960 0.752290950
0.333979470 0.176871290 0.041068140
0.084180890 0.178548840 0.714569370
0.854371630 0.593532950 0.527412060
0.614361220 0.590021740 0.211929270
0.834021800 0.178075190 0.541394320
0.584141700 0.176951160 0.215979740
0.861763630 0.590111720 0.044774640
0.593322950 0.595350870 0.742831540
0.834026420 0.176938440 0.040954800
0.584122580 0.178311130 0.714746880
0.011158470 0.593485460 0.151443880
0.933261570 0.174667760 0.601524140
0.182826860 0.173251200 0.155883620
0.262148460 0.593917860 0.106493560
0.025992770 0.622389760 0.737286000
0.932985880 0.173338880 0.101130760
0.183551650 0.174916860 0.654620090
0.937581670 0.622670840 0.517347020
0.513093960 0.594073810 0.152793130
0.433368630 0.174461780 0.601231870
0.683068630 0.173387860 0.155774140
0.761637010 0.594236520 0.104773640
0.432970500 0.173329420 0.101223350
0.683450430 0.174805750 0.654700640
0.432873020 0.746843250 0.655933100
0.471920900 0.685803220 0.627088000
0.805597050 0.674617910 0.719331080
0.365055530 0.678707850 0.384835570
0.557247720 0.679838220 0.873650820
0.131775480 0.668738860 0.547151810
0.417473400 0.784215580 0.674145300
0.586079850 0.741094220 0.522286840
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)
0.84840909 0.30722336 0.06301707
0.84856914 0.38530281 0.44491443
0.09841650 0.30707222 0.19321864
0.09835880 0.38336259 0.31808531
0.85623929 0.54103752 0.43685580
0.10297430 0.53732902 0.30701876
0.85006307 0.45886747 0.06445063
0.84524918 0.22928768 0.44217996
0.09922381 0.45837646 0.19253283
0.09514270 0.22854523 0.31401377
0.33670027 0.65819210 0.52138113
0.84892483 0.30770907 0.56456656
0.84935434 0.38390195 0.93895900
0.09904267 0.30826668 0.69378147
0.09929730 0.38640452 0.81217960
0.85106624 0.53785830 0.94927526
0.10166034 0.54170108 0.82460801
0.84994200 0.46403829 0.56278943
0.84517111 0.22847183 0.94258108
0.09894268 0.46513197 0.69339271
0.09529699 0.22942829 0.81470350
0.34829754 0.30699859 0.06301831
0.34881120 0.38532814 0.44439388
0.59826745 0.30718715 0.19326095
0.59903688 0.38357807 0.31787745
0.35368600 0.53990571 0.43405426
0.60668841 0.53818188 0.30857055
0.35075840 0.45801970 0.06698446
0.34519131 0.22926786 0.44202129
0.60195182 0.45889686 0.19337210
0.59520160 0.22859930 0.31402984
0.34864006 0.30777001 0.56411166
0.34906968 0.38360915 0.93928700
0.59857092 0.30792206 0.69342268
0.59916856 0.38582533 0.81233953
0.35069619 0.53673004 0.95219904
0.59851434 0.54015292 0.82383479
0.34892165 0.46368630 0.56348049
0.34509810 0.22838822 0.94270010
0.59955796 0.46420939 0.69260862
0.59505291 0.22925092 0.81472101
0.60448760 0.65993925 0.73826898
0.35339171 0.59370732 0.51982559
0.11081116 0.58974271 0.21186606
0.33413332 0.17803766 0.54118359
0.08384836 0.17689244 0.21600356
0.36290020 0.58888575 0.04771059
0.12383288 0.59870696 0.75229095
0.33397947 0.17687129 0.04106814
0.08418089 0.17854884 0.71456937
0.85437163 0.59353295 0.52741206
0.61436122 0.59002174 0.21192927
0.83402180 0.17807519 0.54139432
0.58414170 0.17695116 0.21597974
0.86176363 0.59011172 0.04477464
0.59332295 0.59535087 0.74283154
0.83402642 0.17693844 0.04095480
0.58412258 0.17831113 0.71474688
0.01115847 0.59348546 0.15144388
0.93326157 0.17466776 0.60152414
0.18282686 0.17325120 0.15588362
0.26214846 0.59391786 0.10649356
0.02599277 0.62238976 0.73728600
0.93298588 0.17333888 0.10113076
0.18355165 0.17491686 0.65462009
0.93758167 0.62267084 0.51734702
0.51309396 0.59407381 0.15279313
0.43336863 0.17446178 0.60123187
0.68306863 0.17338786 0.15577414
0.76163701 0.59423652 0.10477364
0.43297050 0.17332942 0.10122335
0.68345043 0.17480575 0.65470064
0.43287302 0.74684325 0.65593310
0.47192090 0.68580322 0.62708800
0.80559705 0.67461791 0.71933108
0.36505553 0.67870785 0.38483557
0.55724772 0.67983822 0.87365082
0.13177548 0.66873886 0.54715181
0.41747340 0.78421558 0.67414530
0.58607985 0.74109422 0.52228684
position of ions in cartesian coordinates (Angst):
6.50144370 7.78080026 0.68293237
6.50267018 9.75825603 4.82165336
0.75417548 7.77697246 2.09396064
0.75373332 9.70911763 3.44717321
6.56144730 13.70242444 4.73431989
0.78910236 13.60850223 3.32724213
6.51411831 11.62136932 0.69846823
6.47722899 5.80698564 4.79201919
0.76036198 11.60893390 2.08652834
0.72908802 5.78818220 3.40304887
2.58016784 16.66950476 5.65034286
6.50539586 7.79310145 6.11835460
6.50868724 9.72277757 10.17574281
0.75897388 7.80722359 7.51869017
0.76092514 9.78615815 8.80180149
6.52180570 13.62190688 10.28754280
0.77903335 13.71922989 8.93649140
6.51319054 11.75232654 6.09909538
6.47663073 5.78632326 10.21499624
0.75820765 11.78002530 7.51447708
0.73027036 5.81054676 8.82915365
2.66903888 7.77510769 0.68294581
2.67297511 9.75889754 4.81601202
4.58458330 7.77988320 2.09441916
4.59047952 9.71457492 3.44492057
2.71033119 13.67375999 4.70395887
4.64911395 13.63010193 3.34405928
2.68789670 11.59989853 0.72592801
2.64523553 5.80648368 4.79029965
4.61281699 11.62211366 2.09562372
4.56108938 5.78955159 3.40322302
2.67166364 7.79464483 6.11342473
2.67495586 9.71536205 10.17929743
4.58690882 7.79849568 7.51480187
4.59148859 9.77148947 8.80353469
2.68741997 13.59333234 10.31922857
4.58647524 13.68002088 8.92811182
2.67382150 11.74341197 6.10658458
2.64452125 5.78420574 10.21628609
4.59447260 11.75665985 7.50597969
4.55994995 5.80605465 8.82934341
4.63224893 16.71375343 8.00081289
2.70807601 15.03635033 5.63348507
0.84915700 14.93594182 2.29604758
2.56049704 4.50901738 5.86494727
0.64253837 4.48001331 2.34088674
2.78094052 14.91423828 0.51705207
0.94894374 15.16297221 8.15277262
2.55931808 4.47947766 0.44506611
0.64508658 4.52196363 7.74397405
6.54713524 15.03193420 5.71570162
4.70791146 14.94300859 2.29673260
6.39119246 4.50996788 5.86723101
4.47633626 4.48150047 2.34062860
6.60378087 14.94528744 0.48523442
4.54669310 15.07797520 8.05025854
6.39122786 4.48117832 0.44383782
4.47618974 4.51594334 7.74589777
0.08550847 15.03073146 1.64123670
7.15167674 4.42367062 6.51887350
1.40102051 4.38779454 1.68935132
2.00886986 15.04168251 1.15409840
0.19918520 15.76276754 7.99016008
7.14956410 4.39001514 1.09598034
1.40657465 4.42997938 7.09428812
7.18478210 15.76988623 5.60662417
3.93189032 15.04563213 1.65585888
3.32094715 4.41845393 6.51570610
5.23442322 4.39125562 1.68816486
5.83650057 15.04975295 1.13545918
3.31789624 4.38977556 1.09698376
5.23734899 4.42716539 7.09516106
3.31714924 18.91470152 7.10851755
3.61637705 17.36878951 6.79591570
6.17337075 17.08550811 7.79557794
2.79745703 17.18909075 4.17056313
4.27024500 17.21771873 9.46798109
1.00980868 16.93661412 5.92962642
3.19914041 19.86120062 7.30588789
4.49118850 18.76910043 5.66015828
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 4212 (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) : 0.2091594E+04 (-0.1161065E+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 = 22811.35985652
-Hartree energ DENC = -36990.45609976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75195440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00300889
eigenvalues EBANDS = -539.15230527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.59376765 eV
energy without entropy = 2091.59075876 energy(sigma->0) = 2091.59276469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2230037E+04 (-0.2140555E+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 = 22811.35985652
-Hartree energ DENC = -36990.45609976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75195440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00021719
eigenvalues EBANDS = -2769.18676298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.44348175 eV
energy without entropy = -138.44369894 energy(sigma->0) = -138.44355415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3262213E+03 (-0.3217818E+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 = 22811.35985652
-Hartree energ DENC = -36990.45609976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75195440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02930104
eigenvalues EBANDS = -3095.37850213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.66473913 eV
energy without entropy = -464.63543809 energy(sigma->0) = -464.65497212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1285737E+02 (-0.1280667E+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 = 22811.35985652
-Hartree energ DENC = -36990.45609976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75195440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02981362
eigenvalues EBANDS = -3108.23536384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.52211342 eV
energy without entropy = -477.49229980 energy(sigma->0) = -477.51217555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4666850E+00 (-0.4664208E+00)
number of electron 325.9999822 magnetization
augmentation part 12.2582576 magnetization
Broyden mixing:
rms(total) = 0.43046E+01 rms(broyden)= 0.43013E+01
rms(prec ) = 0.45027E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -36990.45609976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75195440
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02985980
eigenvalues EBANDS = -3108.70200268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.98879844 eV
energy without entropy = -477.95893864 energy(sigma->0) = -477.97884518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2903468E+02 (-0.1487563E+02)
number of electron 325.9999872 magnetization
augmentation part 8.4415394 magnetization
Broyden mixing:
rms(total) = 0.37606E+01 rms(broyden)= 0.37585E+01
rms(prec ) = 0.40569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5992
0.5992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37391.39841866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43668014
PAW double counting = 19933.96896791 -19265.22327428
entropy T*S EENTRO = 0.00304934
eigenvalues EBANDS = -2698.98285407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.95411890 eV
energy without entropy = -448.95716824 energy(sigma->0) = -448.95513535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4406617E+01 (-0.2336934E+02)
number of electron 325.9999835 magnetization
augmentation part 9.4425016 magnetization
Broyden mixing:
rms(total) = 0.20578E+01 rms(broyden)= 0.20553E+01
rms(prec ) = 0.21822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7865
1.1650 0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37417.23496473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34007196
PAW double counting = 24049.86475800 -23379.84616535
entropy T*S EENTRO = -0.01940503
eigenvalues EBANDS = -2678.70676175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.36073616 eV
energy without entropy = -453.34133114 energy(sigma->0) = -453.35426782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6134101E+01 (-0.9375642E+00)
number of electron 325.9999837 magnetization
augmentation part 9.4815678 magnetization
Broyden mixing:
rms(total) = 0.12666E+01 rms(broyden)= 0.12664E+01
rms(prec ) = 0.13624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
0.4596 0.9788 2.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37463.18838031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.69134873
PAW double counting = 29327.43456406 -28657.98033731
entropy T*S EENTRO = -0.03418046
eigenvalues EBANDS = -2630.39138028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.22663484 eV
energy without entropy = -447.19245438 energy(sigma->0) = -447.21524135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.9349704E+00 (-0.2667229E+01)
number of electron 325.9999855 magnetization
augmentation part 8.9335197 magnetization
Broyden mixing:
rms(total) = 0.10498E+01 rms(broyden)= 0.10437E+01
rms(prec ) = 0.11007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9396
2.0097 1.0045 0.4268 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37490.21089410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.31375142
PAW double counting = 34913.56224702 -34245.19562298
entropy T*S EENTRO = 0.01983563
eigenvalues EBANDS = -2607.02271213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.29166443 eV
energy without entropy = -446.31150006 energy(sigma->0) = -446.29827630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6581809E+00 (-0.3634913E+00)
number of electron 325.9999856 magnetization
augmentation part 8.9754740 magnetization
Broyden mixing:
rms(total) = 0.92480E+00 rms(broyden)= 0.92463E+00
rms(prec ) = 0.97590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
1.7434 0.9293 0.4676 0.8109 0.8109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37493.22609529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49734381
PAW double counting = 35168.31749419 -34499.67808383
entropy T*S EENTRO = 0.01392333
eigenvalues EBANDS = -2603.79979649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63348356 eV
energy without entropy = -445.64740689 energy(sigma->0) = -445.63812467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1169173E+01 (-0.3152361E+00)
number of electron 325.9999847 magnetization
augmentation part 9.2195423 magnetization
Broyden mixing:
rms(total) = 0.23167E+00 rms(broyden)= 0.22631E+00
rms(prec ) = 0.24416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
2.1242 1.0795 1.0795 0.4672 0.7971 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37495.19307307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08535200
PAW double counting = 34312.20877633 -33643.08604982
entropy T*S EENTRO = -0.03522025
eigenvalues EBANDS = -2600.68582615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46431024 eV
energy without entropy = -444.42908999 energy(sigma->0) = -444.45257016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8338965E-01 (-0.1188187E+00)
number of electron 325.9999848 magnetization
augmentation part 9.2656362 magnetization
Broyden mixing:
rms(total) = 0.29185E+00 rms(broyden)= 0.29101E+00
rms(prec ) = 0.33366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
2.1995 0.9669 0.9669 0.8445 0.8445 0.4706 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37501.18659061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14607160
PAW double counting = 34971.14686291 -34301.84262956
entropy T*S EENTRO = -0.06283756
eigenvalues EBANDS = -2595.99030741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54769989 eV
energy without entropy = -444.48486233 energy(sigma->0) = -444.52675404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3509977E-01 (-0.6893649E-01)
number of electron 325.9999851 magnetization
augmentation part 9.1027322 magnetization
Broyden mixing:
rms(total) = 0.26357E+00 rms(broyden)= 0.26143E+00
rms(prec ) = 0.28043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
1.8878 1.8878 0.9388 0.9388 0.6197 0.6197 0.4488 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37499.41785523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26513592
PAW double counting = 35061.03536424 -34391.72407722
entropy T*S EENTRO = -0.02085894
eigenvalues EBANDS = -2597.89203961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51260012 eV
energy without entropy = -444.49174118 energy(sigma->0) = -444.50564714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1279318E+00 (-0.1858505E+00)
number of electron 325.9999843 magnetization
augmentation part 9.3976743 magnetization
Broyden mixing:
rms(total) = 0.61151E+00 rms(broyden)= 0.60852E+00
rms(prec ) = 0.68650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
1.9394 1.9394 0.8942 0.8942 1.0414 0.7632 0.7632 0.4646 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37498.47379914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12503670
PAW double counting = 34744.82099019 -34075.33555368
entropy T*S EENTRO = -0.04362166
eigenvalues EBANDS = -2598.97531502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.64053188 eV
energy without entropy = -444.59691022 energy(sigma->0) = -444.62599133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.1901249E+00 (-0.1697246E+00)
number of electron 325.9999848 magnetization
augmentation part 9.1738718 magnetization
Broyden mixing:
rms(total) = 0.11541E+00 rms(broyden)= 0.10746E+00
rms(prec ) = 0.11760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0449
2.2354 2.2354 1.0660 1.0660 1.0082 0.6970 0.6970 0.7651 0.4682 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37496.09496419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28713910
PAW double counting = 34771.41561800 -34101.94595810
entropy T*S EENTRO = -0.01400315
eigenvalues EBANDS = -2601.33996934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45040696 eV
energy without entropy = -444.43640381 energy(sigma->0) = -444.44573925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2938696E-01 (-0.5248591E-02)
number of electron 325.9999850 magnetization
augmentation part 9.1655314 magnetization
Broyden mixing:
rms(total) = 0.91877E-01 rms(broyden)= 0.90700E-01
rms(prec ) = 0.10022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0051
2.3406 1.6565 1.4494 1.0286 1.0286 0.6852 0.6852 0.4668 0.7512 0.7512
0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37494.96166847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38712683
PAW double counting = 34810.27399006 -34140.78517041
entropy T*S EENTRO = -0.00049106
eigenvalues EBANDS = -2602.63531159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47979392 eV
energy without entropy = -444.47930286 energy(sigma->0) = -444.47963023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.6493716E-02 (-0.1646909E-02)
number of electron 325.9999850 magnetization
augmentation part 9.1764345 magnetization
Broyden mixing:
rms(total) = 0.68369E-01 rms(broyden)= 0.68294E-01
rms(prec ) = 0.74773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9461
2.3871 1.6537 1.4254 1.0053 1.0053 0.6586 0.6586 0.6618 0.6618 0.4743
0.5491 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37495.10450883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44077847
PAW double counting = 34831.43632881 -34161.95257993
entropy T*S EENTRO = 0.00567909
eigenvalues EBANDS = -2602.54072854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47330020 eV
energy without entropy = -444.47897929 energy(sigma->0) = -444.47519323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2241695E-02 (-0.3273319E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1736434 magnetization
Broyden mixing:
rms(total) = 0.66015E-01 rms(broyden)= 0.66006E-01
rms(prec ) = 0.72422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
2.3559 1.7386 1.7386 0.7784 0.7784 0.9674 0.9674 0.8272 0.8272 0.4673
0.6913 0.6913 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37494.79003816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45719574
PAW double counting = 34831.22588189 -34161.74208856
entropy T*S EENTRO = 0.00644815
eigenvalues EBANDS = -2602.87018829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47105851 eV
energy without entropy = -444.47750666 energy(sigma->0) = -444.47320789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.9047476E-03 (-0.4330805E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1643346 magnetization
Broyden mixing:
rms(total) = 0.51660E-01 rms(broyden)= 0.51516E-01
rms(prec ) = 0.58819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
2.5331 1.9057 1.9057 0.9752 0.9752 0.6592 0.6592 0.8472 0.8472 0.6948
0.6948 0.4677 0.6187 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37493.13653510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46539323
PAW double counting = 34809.54895595 -34140.06252379
entropy T*S EENTRO = -0.00509534
eigenvalues EBANDS = -2604.52388893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47196326 eV
energy without entropy = -444.46686792 energy(sigma->0) = -444.47026481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3524241E-02 (-0.1473832E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1625371 magnetization
Broyden mixing:
rms(total) = 0.51514E-01 rms(broyden)= 0.51501E-01
rms(prec ) = 0.59267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
2.5081 2.0781 2.0781 1.0742 1.0742 1.0588 0.9091 0.7613 0.7613 0.6900
0.6900 0.4674 0.6996 0.6996 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37492.54882946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48776134
PAW double counting = 34825.16371006 -34155.66943033
entropy T*S EENTRO = -0.00596725
eigenvalues EBANDS = -2605.14446259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47548750 eV
energy without entropy = -444.46952025 energy(sigma->0) = -444.47349841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6906979E-03 (-0.5244435E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1743079 magnetization
Broyden mixing:
rms(total) = 0.25839E-01 rms(broyden)= 0.25769E-01
rms(prec ) = 0.29663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
2.3230 2.3230 2.1162 1.0850 1.0850 0.7223 0.7223 0.6873 0.6873 0.8314
0.8314 0.9041 0.9041 0.4675 0.6665 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37491.82614361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47652938
PAW double counting = 34814.13260660 -34144.62498431
entropy T*S EENTRO = -0.00664170
eigenvalues EBANDS = -2605.86927528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47617819 eV
energy without entropy = -444.46953649 energy(sigma->0) = -444.47396429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1764405E-02 (-0.2085772E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1849685 magnetization
Broyden mixing:
rms(total) = 0.25117E-01 rms(broyden)= 0.25060E-01
rms(prec ) = 0.27580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.8283 2.3850 2.3850 1.2545 1.2545 0.7030 0.7030 0.9862 0.9862 0.6913
0.6913 0.8934 0.8934 0.4674 0.7034 0.7034 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37491.46650913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45972339
PAW double counting = 34808.28375684 -34138.77591754
entropy T*S EENTRO = -0.00395704
eigenvalues EBANDS = -2606.21676984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47794260 eV
energy without entropy = -444.47398556 energy(sigma->0) = -444.47662359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2495959E-02 (-0.3800760E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1772981 magnetization
Broyden mixing:
rms(total) = 0.25442E-01 rms(broyden)= 0.25353E-01
rms(prec ) = 0.28637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
2.9964 2.4791 2.4791 1.2796 1.2796 0.6973 0.6973 1.0140 1.0140 0.9639
0.6921 0.6921 0.8535 0.8535 0.4674 0.7384 0.6600 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37490.23623130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47242511
PAW double counting = 34814.59646349 -34145.10256085
entropy T*S EENTRO = -0.00951885
eigenvalues EBANDS = -2607.44274689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48043856 eV
energy without entropy = -444.47091971 energy(sigma->0) = -444.47726561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1048150E-02 (-0.1728084E-03)
number of electron 325.9999849 magnetization
augmentation part 9.1853999 magnetization
Broyden mixing:
rms(total) = 0.73355E-02 rms(broyden)= 0.71824E-02
rms(prec ) = 0.79325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
3.7461 2.4989 2.2679 1.2991 1.2991 1.1172 1.1172 0.6965 0.6965 1.0758
1.0758 0.6925 0.6925 0.8799 0.8799 0.4674 0.7061 0.7061 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37489.95638197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46614007
PAW double counting = 34814.82031206 -34145.31989105
entropy T*S EENTRO = -0.01158659
eigenvalues EBANDS = -2607.72180996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48148671 eV
energy without entropy = -444.46990012 energy(sigma->0) = -444.47762451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1771922E-02 (-0.1722218E-03)
number of electron 325.9999849 magnetization
augmentation part 9.1940670 magnetization
Broyden mixing:
rms(total) = 0.17212E-01 rms(broyden)= 0.17112E-01
rms(prec ) = 0.19659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
4.5773 2.4152 2.4152 1.8750 0.6961 0.6961 1.0497 1.0497 1.0237 1.0237
1.0840 1.0840 0.6925 0.6925 0.8918 0.8918 0.4674 0.7206 0.6899 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37489.61551697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45921089
PAW double counting = 34811.17536495 -34141.67046046
entropy T*S EENTRO = -0.01374186
eigenvalues EBANDS = -2608.05984591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48325863 eV
energy without entropy = -444.46951677 energy(sigma->0) = -444.47867801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4465126E-03 (-0.4297451E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1900880 magnetization
Broyden mixing:
rms(total) = 0.72382E-02 rms(broyden)= 0.72254E-02
rms(prec ) = 0.82412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
5.2023 2.7641 2.3535 1.9747 0.6959 0.6959 1.0507 1.0507 1.1442 1.1442
1.0190 1.0190 0.6926 0.6926 0.4674 0.9700 0.8657 0.8657 0.7003 0.7003
0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37489.16114441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45984293
PAW double counting = 34814.52440304 -34145.02394488
entropy T*S EENTRO = -0.01273519
eigenvalues EBANDS = -2608.51185736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48370514 eV
energy without entropy = -444.47096995 energy(sigma->0) = -444.47946008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2817087E-03 (-0.1304113E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1898939 magnetization
Broyden mixing:
rms(total) = 0.65242E-02 rms(broyden)= 0.65218E-02
rms(prec ) = 0.73456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
5.3930 2.7675 2.1882 2.1882 1.3063 1.3063 1.0726 1.0726 0.6960 0.6960
0.9376 0.9376 0.8851 0.8851 0.6926 0.6926 0.8054 0.8054 0.4674 0.7054
0.7054 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37489.00277451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45923909
PAW double counting = 34815.36192848 -34145.86251335
entropy T*S EENTRO = -0.01249131
eigenvalues EBANDS = -2608.66910598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48398685 eV
energy without entropy = -444.47149555 energy(sigma->0) = -444.47982308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1357575E-03 (-0.5779613E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1878350 magnetization
Broyden mixing:
rms(total) = 0.83379E-02 rms(broyden)= 0.83193E-02
rms(prec ) = 0.88843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
6.3615 2.9230 2.2753 2.1275 1.6213 1.6213 0.6959 0.6959 1.0099 1.0099
0.9801 0.9801 0.6924 0.6924 1.0066 1.0066 0.9225 0.9225 0.2123 0.4674
0.7320 0.6600 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37488.80770488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45921288
PAW double counting = 34813.86806406 -34144.36821575
entropy T*S EENTRO = -0.01360516
eigenvalues EBANDS = -2608.86360449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48412261 eV
energy without entropy = -444.47051745 energy(sigma->0) = -444.47958756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1094993E-03 (-0.1069090E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1879659 magnetization
Broyden mixing:
rms(total) = 0.20811E-02 rms(broyden)= 0.19463E-02
rms(prec ) = 0.22170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
6.3119 2.8460 2.3634 2.3634 1.6277 1.6277 0.6959 0.6959 0.9984 0.9984
1.0205 1.0205 0.9980 0.9980 0.6924 0.6924 0.8872 0.8872 0.2123 0.4674
0.7038 0.7038 0.5878 0.5878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37488.77168385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46050621
PAW double counting = 34817.10813920 -34147.60734890
entropy T*S EENTRO = -0.01160662
eigenvalues EBANDS = -2608.90396888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48423211 eV
energy without entropy = -444.47262548 energy(sigma->0) = -444.48036323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.7224420E-04 (-0.2916566E-05)
number of electron 325.9999849 magnetization
augmentation part 9.1873202 magnetization
Broyden mixing:
rms(total) = 0.20444E-02 rms(broyden)= 0.20416E-02
rms(prec ) = 0.22017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
6.5391 2.9381 2.5074 2.0809 1.4729 1.4729 0.6959 0.6959 1.0241 1.0241
1.0145 1.0145 1.1749 1.1749 0.7606 0.7606 0.6924 0.6924 0.8972 0.8972
0.2123 0.4674 0.7342 0.6632 0.5566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37488.70684351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46026882
PAW double counting = 34816.61826054 -34147.11737051
entropy T*S EENTRO = -0.01195553
eigenvalues EBANDS = -2608.96839489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48430435 eV
energy without entropy = -444.47234883 energy(sigma->0) = -444.48031918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2249573E-04 (-0.6680519E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1875958 magnetization
Broyden mixing:
rms(total) = 0.13497E-02 rms(broyden)= 0.13437E-02
rms(prec ) = 0.14955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
6.7387 3.3099 2.6130 1.9538 1.9538 1.3022 1.3022 0.6959 0.6959 0.9768
0.9768 1.0822 1.0822 0.9921 0.9921 1.1504 0.6925 0.6925 0.2123 0.8658
0.8658 0.4674 0.7468 0.7468 0.6485 0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37488.72104307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46086767
PAW double counting = 34817.38300415 -34147.88253787
entropy T*S EENTRO = -0.01161358
eigenvalues EBANDS = -2608.95473487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48432685 eV
energy without entropy = -444.47271327 energy(sigma->0) = -444.48045566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2758072E-04 (-0.7128790E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1875287 magnetization
Broyden mixing:
rms(total) = 0.16086E-02 rms(broyden)= 0.15933E-02
rms(prec ) = 0.17041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
7.0436 3.1909 2.9207 2.0874 2.0874 1.4868 1.4868 0.6959 0.6959 1.0096
1.0096 1.2337 1.0027 1.0027 0.9196 0.9196 0.2123 0.6925 0.6925 0.8718
0.8718 0.9672 0.4674 0.7689 0.7689 0.6125 0.6125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37488.69468467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46085060
PAW double counting = 34817.51766597 -34148.01753548
entropy T*S EENTRO = -0.01104983
eigenvalues EBANDS = -2608.98133175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48435443 eV
energy without entropy = -444.47330460 energy(sigma->0) = -444.48067115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1226754E-04 (-0.8431948E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1871331 magnetization
Broyden mixing:
rms(total) = 0.44087E-03 rms(broyden)= 0.41522E-03
rms(prec ) = 0.46551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
7.3118 3.1046 3.0205 2.3878 2.3878 1.4071 1.4071 0.6959 0.6959 1.0155
1.0155 1.1226 1.1226 0.9248 0.9248 0.9713 0.9713 0.6925 0.6925 0.2123
0.9574 0.9574 0.8942 0.4674 0.7064 0.7064 0.5826 0.5826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37488.63664751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46078679
PAW double counting = 34817.21483335 -34147.71516606
entropy T*S EENTRO = -0.01149640
eigenvalues EBANDS = -2609.03840760
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48436670 eV
energy without entropy = -444.47287030 energy(sigma->0) = -444.48053456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8561332E-05 (-0.3714717E-06)
number of electron 325.9999849 magnetization
augmentation part 9.1871331 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22811.35985652
-Hartree energ DENC = -37488.61696169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46070174
PAW double counting = 34817.22294379 -34147.72362523
entropy T*S EENTRO = -0.01146557
eigenvalues EBANDS = -2609.05769903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48437526 eV
energy without entropy = -444.47290969 energy(sigma->0) = -444.48055340
--------------------------------------------------------------------------------------------------------
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 -89.8368 2 -89.8719 3 -89.8327 4 -89.8481 5 -89.9771
6 -89.9879 7 -89.7233 8 -90.1722 9 -89.7153 10 -90.1640
11 -90.6678 12 -89.8078 13 -89.8505 14 -89.8180 15 -89.8903
16 -89.9855 17 -89.9577 18 -89.8191 19 -90.1662 20 -89.8279
21 -90.1736 22 -89.8298 23 -89.8882 24 -89.8336 25 -89.8425
26 -90.0976 27 -89.9727 28 -89.6883 29 -90.1745 30 -89.7059
31 -90.1647 32 -89.8169 33 -89.8474 34 -89.8162 35 -89.8929
36 -89.9224 37 -90.1112 38 -89.8421 39 -90.1603 40 -89.8604
41 -90.1728 42 -90.6808 43 -76.6746 44 -76.7871 45 -76.9482
46 -76.9524 47 -76.7185 48 -76.5288 49 -76.9500 50 -76.9511
51 -76.5203 52 -76.7327 53 -76.9438 54 -76.9512 55 -76.7875
56 -76.7207 57 -76.9546 58 -76.9454 59 -39.9827 60 -40.2544
61 -40.2858 62 -39.9362 63 -40.4418 64 -40.2848 65 -40.2575
66 -40.3311 67 -39.8918 68 -40.2611 69 -40.2834 70 -39.9456
71 -40.2835 72 -40.2520 73 -37.6362 74 -69.1666 75 -80.9568
76 -80.5817 77 -80.6438 78 -81.0852 79 -77.3577 80 -78.4680
E-fermi : -0.8566 XC(G=0): -5.5356 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3604 2.00000
2 -25.2875 2.00000
3 -24.6919 2.00000
4 -24.6826 2.00000
5 -21.8806 2.00000
6 -21.6883 2.00000
7 -21.6447 2.00000
8 -21.5730 2.00000
9 -21.1576 2.00000
10 -21.1575 2.00000
11 -21.1571 2.00000
12 -21.1546 2.00000
13 -21.1522 2.00000
14 -20.9875 2.00000
15 -20.9781 2.00000
16 -20.8697 2.00000
17 -20.7727 2.00000
18 -20.7607 2.00000
19 -20.7193 2.00000
20 -20.6799 2.00000
21 -20.6582 2.00000
22 -20.4167 2.00000
23 -15.8353 2.00000
24 -12.3511 2.00000
25 -11.6681 2.00000
26 -11.3551 2.00000
27 -11.2770 2.00000
28 -10.9382 2.00000
29 -10.9222 2.00000
30 -10.7224 2.00000
31 -10.6279 2.00000
32 -10.4312 2.00000
33 -10.4009 2.00000
34 -10.2996 2.00000
35 -10.2903 2.00000
36 -10.2034 2.00000
37 -10.1776 2.00000
38 -10.0620 2.00000
39 -10.0409 2.00000
40 -10.0203 2.00000
41 -9.7277 2.00000
42 -9.6622 2.00000
43 -9.6220 2.00000
44 -9.6101 2.00000
45 -9.4725 2.00000
46 -9.3395 2.00000
47 -9.3022 2.00000
48 -9.1392 2.00000
49 -9.0641 2.00000
50 -8.8801 2.00000
51 -8.8356 2.00000
52 -8.7088 2.00000
53 -8.6590 2.00000
54 -8.4664 2.00000
55 -8.3464 2.00000
56 -8.1537 2.00000
57 -8.1205 2.00000
58 -7.9842 2.00000
59 -7.8042 2.00000
60 -7.7871 2.00000
61 -7.6731 2.00000
62 -7.6167 2.00000
63 -7.5800 2.00000
64 -7.5029 2.00000
65 -7.2028 2.00000
66 -7.1038 2.00000
67 -7.0839 2.00000
68 -7.0201 2.00000
69 -6.9921 2.00000
70 -6.9314 2.00000
71 -6.8997 2.00000
72 -6.8508 2.00000
73 -6.8098 2.00000
74 -6.7501 2.00000
75 -6.6724 2.00000
76 -6.5499 2.00000
77 -6.4038 2.00000
78 -6.3176 2.00000
79 -6.2971 2.00000
80 -6.2270 2.00000
81 -6.0096 2.00000
82 -5.9075 2.00000
83 -5.8637 2.00000
84 -5.8098 2.00000
85 -5.7331 2.00000
86 -5.7054 2.00000
87 -5.6891 2.00000
88 -5.6511 2.00000
89 -5.6064 2.00000
90 -5.5455 2.00000
91 -5.4129 2.00000
92 -5.3780 2.00000
93 -5.2940 2.00000
94 -5.1914 2.00000
95 -5.1171 2.00000
96 -5.0402 2.00000
97 -5.0034 2.00000
98 -4.9734 2.00000
99 -4.9729 2.00000
100 -4.9241 2.00000
101 -4.8651 2.00000
102 -4.7845 2.00000
103 -4.7538 2.00000
104 -4.6968 2.00000
105 -4.6771 2.00000
106 -4.6365 2.00000
107 -4.6142 2.00000
108 -4.5866 2.00000
109 -4.5655 2.00000
110 -4.5384 2.00000
111 -4.4949 2.00000
112 -4.4450 2.00000
113 -4.4154 2.00000
114 -4.3981 2.00000
115 -4.3636 2.00000
116 -4.2655 2.00000
117 -4.1985 2.00000
118 -4.1672 2.00000
119 -4.1144 2.00000
120 -4.1062 2.00000
121 -4.0727 2.00000
122 -4.0609 2.00000
123 -3.9754 2.00000
124 -3.7566 2.00000
125 -3.7227 2.00000
126 -3.7150 2.00000
127 -3.6980 2.00000
128 -3.6002 2.00000
129 -3.5318 2.00000
130 -3.4932 2.00000
131 -3.4824 2.00000
132 -3.4404 2.00000
133 -3.4340 2.00000
134 -3.1871 2.00000
135 -3.1456 2.00000
136 -2.6489 2.00000
137 -2.6395 2.00000
138 -2.6100 2.00000
139 -2.5486 2.00000
140 -2.4527 2.00000
141 -2.3286 2.00000
142 -2.3234 2.00000
143 -2.3220 2.00000
144 -2.3059 2.00000
145 -2.2820 2.00000
146 -2.2369 2.00000
147 -2.2323 2.00000
148 -2.2317 2.00000
149 -2.2082 2.00000
150 -2.1604 2.00000
151 -2.1161 2.00000
152 -2.0341 2.00000
153 -1.9545 2.00000
154 -1.9344 2.00000
155 -1.8021 2.00000
156 -1.7533 2.00000
157 -1.6385 2.00000
158 -1.5906 2.00000
159 -1.4286 2.00040
160 -1.1990 2.03605
161 -1.0405 2.02932
162 -0.9628 1.77311
163 -0.7981 0.52787
164 -0.6484 -0.05775
165 0.3165 -0.00000
166 0.6389 -0.00000
167 0.6457 -0.00000
168 0.7107 -0.00000
169 0.7113 -0.00000
170 0.7154 -0.00000
171 0.8947 -0.00000
172 0.9212 -0.00000
173 0.9606 -0.00000
174 1.0028 -0.00000
175 1.0582 -0.00000
176 1.2107 -0.00000
177 1.2279 -0.00000
178 1.3810 -0.00000
179 1.5638 -0.00000
180 1.5883 -0.00000
181 1.7092 -0.00000
182 1.7113 -0.00000
183 2.0739 -0.00000
184 2.0859 -0.00000
185 2.1472 -0.00000
186 2.2287 -0.00000
187 2.2424 -0.00000
188 2.2824 -0.00000
189 2.4137 -0.00000
190 2.4493 -0.00000
191 2.4674 -0.00000
192 2.4904 -0.00000
193 2.5169 -0.00000
194 2.5484 -0.00000
195 2.5579 -0.00000
196 2.8158 -0.00000
197 2.8194 -0.00000
198 2.8825 -0.00000
199 2.9923 -0.00000
200 3.1514 -0.00000
201 3.1717 -0.00000
202 3.1825 -0.00000
203 3.2017 -0.00000
204 3.2102 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3580 2.00000
2 -25.2886 2.00000
3 -24.6914 2.00000
4 -24.6820 2.00000
5 -21.8800 2.00000
6 -21.5316 2.00000
7 -21.5293 2.00000
8 -21.4983 2.00000
9 -21.4961 2.00000
10 -21.4193 2.00000
11 -21.3772 2.00000
12 -21.1562 2.00000
13 -20.8565 2.00000
14 -20.8393 2.00000
15 -20.8378 2.00000
16 -20.8060 2.00000
17 -20.7996 2.00000
18 -20.7972 2.00000
19 -20.7431 2.00000
20 -20.6808 2.00000
21 -20.5984 2.00000
22 -20.5539 2.00000
23 -15.8347 2.00000
24 -11.8218 2.00000
25 -11.8183 2.00000
26 -11.1956 2.00000
27 -11.1803 2.00000
28 -10.9827 2.00000
29 -10.9280 2.00000
30 -10.8171 2.00000
31 -10.8098 2.00000
32 -10.7482 2.00000
33 -10.6127 2.00000
34 -10.5393 2.00000
35 -10.5018 2.00000
36 -10.3535 2.00000
37 -10.2871 2.00000
38 -10.2778 2.00000
39 -10.2333 2.00000
40 -9.7769 2.00000
41 -9.7114 2.00000
42 -9.6686 2.00000
43 -9.5740 2.00000
44 -9.5402 2.00000
45 -9.4433 2.00000
46 -9.3747 2.00000
47 -9.3713 2.00000
48 -9.3362 2.00000
49 -9.3019 2.00000
50 -8.7374 2.00000
51 -8.6680 2.00000
52 -8.6428 2.00000
53 -8.4479 2.00000
54 -8.4443 2.00000
55 -8.3494 2.00000
56 -8.2673 2.00000
57 -8.0723 2.00000
58 -8.0155 2.00000
59 -7.7998 2.00000
60 -7.5350 2.00000
61 -7.5158 2.00000
62 -7.4878 2.00000
63 -7.4326 2.00000
64 -7.3557 2.00000
65 -7.2894 2.00000
66 -7.2424 2.00000
67 -7.0381 2.00000
68 -6.9819 2.00000
69 -6.8552 2.00000
70 -6.8136 2.00000
71 -6.6658 2.00000
72 -6.6263 2.00000
73 -6.5078 2.00000
74 -6.3682 2.00000
75 -6.2846 2.00000
76 -6.0725 2.00000
77 -6.0336 2.00000
78 -5.9934 2.00000
79 -5.9453 2.00000
80 -5.9144 2.00000
81 -5.8816 2.00000
82 -5.8427 2.00000
83 -5.8274 2.00000
84 -5.7614 2.00000
85 -5.6853 2.00000
86 -5.6414 2.00000
87 -5.5644 2.00000
88 -5.4417 2.00000
89 -5.4258 2.00000
90 -5.4204 2.00000
91 -5.3672 2.00000
92 -5.3424 2.00000
93 -5.3268 2.00000
94 -5.2708 2.00000
95 -5.1892 2.00000
96 -5.1587 2.00000
97 -5.0701 2.00000
98 -5.0245 2.00000
99 -5.0005 2.00000
100 -4.9673 2.00000
101 -4.9566 2.00000
102 -4.9166 2.00000
103 -4.8955 2.00000
104 -4.8715 2.00000
105 -4.8577 2.00000
106 -4.7246 2.00000
107 -4.6847 2.00000
108 -4.6686 2.00000
109 -4.5814 2.00000
110 -4.5666 2.00000
111 -4.5015 2.00000
112 -4.4826 2.00000
113 -4.4658 2.00000
114 -4.3647 2.00000
115 -4.3294 2.00000
116 -4.3024 2.00000
117 -4.2740 2.00000
118 -4.2265 2.00000
119 -4.1922 2.00000
120 -4.1112 2.00000
121 -4.0742 2.00000
122 -4.0399 2.00000
123 -3.9659 2.00000
124 -3.9394 2.00000
125 -3.8929 2.00000
126 -3.8397 2.00000
127 -3.8227 2.00000
128 -3.7995 2.00000
129 -3.6753 2.00000
130 -3.6347 2.00000
131 -3.4600 2.00000
132 -3.4057 2.00000
133 -3.3484 2.00000
134 -3.3299 2.00000
135 -3.2472 2.00000
136 -3.2428 2.00000
137 -3.0921 2.00000
138 -3.0777 2.00000
139 -3.0701 2.00000
140 -3.0195 2.00000
141 -2.8953 2.00000
142 -2.8674 2.00000
143 -2.6906 2.00000
144 -2.6359 2.00000
145 -2.5973 2.00000
146 -2.3360 2.00000
147 -2.3159 2.00000
148 -2.3084 2.00000
149 -2.2432 2.00000
150 -2.2107 2.00000
151 -2.1900 2.00000
152 -2.1616 2.00000
153 -2.1448 2.00000
154 -2.0283 2.00000
155 -2.0186 2.00000
156 -1.9227 2.00000
157 -1.9121 2.00000
158 -1.8520 2.00000
159 -1.8360 2.00000
160 -1.7005 2.00000
161 -1.6865 2.00000
162 -1.5888 2.00000
163 -1.0379 2.02503
164 -0.8032 0.56546
165 0.3833 -0.00000
166 0.3984 -0.00000
167 0.8566 -0.00000
168 0.8585 -0.00000
169 1.5563 -0.00000
170 1.5716 -0.00000
171 1.6212 -0.00000
172 1.6286 -0.00000
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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
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Hartree 33222.35772-27961.02605 32227.44181 45.31404 -15.53284 -44.64050
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Total -3.3155577 -19.9621302 -19.3465623 -1.9095234 2.1776477 -1.5664796
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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0.121E+02 -.518E+02 -.848E+01 -.114E+02 0.459E+02 0.713E+01 -.872E+00 0.686E+01 0.150E+01 0.686E-03 0.231E-02 -.734E-03
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-.465E+01 -.758E+03 0.354E+03 0.123E+02 0.776E+03 -.399E+03 -.763E+01 -.183E+02 0.454E+02 0.362E-02 0.101E-01 0.741E-02
0.523E+02 -.781E+03 -.335E+03 -.635E+02 0.797E+03 0.380E+03 0.111E+02 -.165E+02 -.443E+02 -.176E-02 0.838E-02 -.662E-02
0.197E+03 -.745E+03 0.394E+02 -.238E+03 0.756E+03 -.311E+02 0.406E+02 -.114E+02 -.821E+01 0.322E-02 0.100E-01 0.228E-02
0.906E+02 -.862E+03 -.124E+03 -.953E+02 0.909E+03 0.132E+03 0.407E+01 -.465E+02 -.739E+01 0.373E-02 -.434E-02 -.581E-02
-.179E+03 -.839E+03 0.229E+03 0.183E+03 0.847E+03 -.234E+03 -.410E+01 -.103E+02 0.493E+01 -.642E-02 0.172E-02 0.949E-02
-----------------------------------------------------------------------------------------------
-.735E+02 0.477E+02 0.198E+02 -.114E-12 0.682E-12 -.568E-13 0.735E+02 -.478E+02 -.199E+02 0.223E-02 0.107E+00 -.395E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50144 7.78080 0.68293 -0.004929 0.004458 0.013191
6.50267 9.75826 4.82165 0.001969 -0.014462 -0.001752
0.75418 7.77697 2.09396 -0.006674 0.006679 -0.007839
0.75373 9.70912 3.44717 -0.013587 -0.021888 -0.009066
6.56145 13.70242 4.73432 -0.029863 -0.029472 -0.043263
0.78910 13.60850 3.32724 0.046979 0.022343 0.060029
6.51412 11.62137 0.69847 -0.012435 -0.016538 -0.004292
6.47723 5.80699 4.79202 0.001213 -0.000835 -0.002663
0.76036 11.60893 2.08653 0.031201 0.010085 0.021979
0.72909 5.78818 3.40305 -0.000148 0.004033 0.001918
2.58017 16.66950 5.65034 0.053027 0.030394 -0.280004
6.50540 7.79310 6.11835 -0.001566 0.004340 -0.003721
6.50869 9.72278 10.17574 -0.007480 -0.047716 0.002470
0.75897 7.80722 7.51869 -0.008251 -0.016999 -0.018685
0.76093 9.78616 8.80180 0.004478 -0.008878 0.012111
6.52181 13.62191 10.28754 -0.005037 0.041879 -0.053631
0.77903 13.71923 8.93649 0.035110 -0.084276 -0.001200
6.51319 11.75233 6.09910 0.002515 -0.001539 0.017432
6.47663 5.78632 10.21500 0.000333 0.018481 0.006289
0.75821 11.78003 7.51448 0.000101 0.054681 0.034184
0.73027 5.81055 8.82915 -0.002303 -0.011115 0.012962
2.66904 7.77511 0.68295 0.005941 0.010886 0.015211
2.67298 9.75890 4.81601 -0.000748 0.003383 -0.017116
4.58458 7.77988 2.09442 0.006865 0.006729 -0.012651
4.59048 9.71457 3.44492 0.012908 -0.031868 -0.005743
2.71033 13.67376 4.70396 0.030885 -0.025545 -0.011301
4.64911 13.63010 3.34406 -0.059078 0.040428 0.050002
2.68790 11.59990 0.72593 0.006292 0.024994 -0.042128
2.64524 5.80648 4.79030 0.003756 -0.012383 -0.008097
4.61282 11.62211 2.09562 -0.033151 0.017957 0.051976
4.56109 5.78955 3.40322 0.008003 0.012593 -0.003924
2.67166 7.79464 6.11342 0.001416 -0.010458 0.011137
2.67496 9.71536 10.17930 0.010286 -0.005500 0.014514
4.58691 7.79850 7.51480 0.007923 -0.000979 -0.005612
4.59149 9.77149 8.80353 -0.003411 -0.001718 0.014636
2.68742 13.59333 10.31923 -0.014338 0.036123 -0.046199
4.58648 13.68002 8.92811 -0.050592 0.029467 -0.026134
2.67382 11.74341 6.10658 0.005747 0.072616 -0.011168
2.64452 5.78421 10.21629 0.003572 0.001935 0.003461
4.59447 11.75666 7.50598 0.008203 0.058575 0.014336
4.55995 5.80605 8.82934 0.005032 -0.009205 0.009097
4.63225 16.71375 8.00081 0.153893 0.049279 -0.117130
2.70808 15.03635 5.63349 0.034542 -0.112426 -0.025839
0.84916 14.93594 2.29605 0.003829 -0.019645 0.020346
2.56050 4.50902 5.86495 -0.000261 0.000358 0.007256
0.64254 4.48001 2.34089 0.004519 0.003703 0.000959
2.78094 14.91424 0.51705 0.019063 -0.017731 -0.017173
0.94894 15.16297 8.15277 0.116213 -0.054074 0.022855
2.55932 4.47948 0.44507 0.002047 -0.001688 -0.000921
0.64509 4.52196 7.74397 -0.000738 0.001586 -0.004915
6.54714 15.03193 5.71570 -0.001751 0.037183 0.001624
4.70791 14.94301 2.29673 0.025518 -0.027843 0.015455
6.39119 4.50997 5.86723 0.002607 0.001785 0.003694
4.47634 4.48150 2.34063 0.003195 0.010396 0.001940
6.60378 14.94529 0.48523 0.001931 -0.015843 -0.012639
4.54669 15.07798 8.05026 -0.051641 -0.025703 -0.065144
6.39123 4.48118 0.44384 0.005510 0.013109 -0.005160
4.47619 4.51594 7.74590 0.000372 0.001388 -0.003701
0.08551 15.03073 1.64124 -0.017141 0.024678 -0.007093
7.15168 4.42367 6.51887 0.002668 -0.001247 -0.000477
1.40102 4.38779 1.68935 0.001817 0.000807 0.003247
2.00887 15.04168 1.15410 -0.003827 -0.001898 0.012005
0.19919 15.76277 7.99016 -0.161596 0.095605 -0.023203
7.14956 4.39002 1.09598 -0.001075 0.002030 -0.004906
1.40657 4.42998 7.09429 0.003513 0.002723 0.001007
7.18478 15.76989 5.60662 -0.041015 -0.024244 -0.016051
3.93189 15.04563 1.65586 -0.002474 0.000105 0.016702
3.32095 4.41845 6.51571 0.002384 0.005642 -0.000740
5.23442 4.39126 1.68816 -0.001814 -0.000647 0.004745
5.83650 15.04975 1.13546 -0.012099 0.025449 0.028121
3.31790 4.38978 1.09698 -0.000496 -0.000690 -0.003956
5.23735 4.42717 7.09516 0.001823 0.000033 0.003177
3.31715 18.91470 7.10852 -0.137849 0.930853 0.142022
3.61638 17.36879 6.79592 0.362041 0.139596 -0.437099
6.17337 17.08551 7.79558 0.161778 0.030064 -0.033435
2.79746 17.18909 4.17056 0.019074 0.010301 -0.216917
4.27025 17.21772 9.46798 -0.108737 0.114531 -0.045387
1.00981 16.93661 5.92963 0.081205 0.127692 0.086546
3.19914 19.86120 7.30589 -0.599798 0.195660 0.731468
4.49119 18.76910 5.66016 0.092604 -1.682564 0.187968
-----------------------------------------------------------------------------------
total drift: -0.006569 0.028910 -0.019474
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4843752580 eV
energy without entropy= -444.4729096930 energy(sigma->0) = -444.48055340
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.922 0.056 1.703
2 0.723 0.926 0.061 1.710
3 0.724 0.924 0.057 1.705
4 0.723 0.931 0.062 1.717
5 0.705 0.924 0.165 1.794
6 0.710 0.926 0.152 1.788
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.626 0.951 0.484 2.060
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.923 0.060 1.707
16 0.710 0.926 0.152 1.789
17 0.705 0.923 0.165 1.793
18 0.725 0.921 0.056 1.702
19 0.706 0.916 0.149 1.771
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.931 0.062 1.717
26 0.704 0.913 0.166 1.784
27 0.711 0.920 0.151 1.782
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.152 1.790
37 0.704 0.914 0.165 1.783
38 0.725 0.920 0.056 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.624 0.950 0.485 2.059
43 1.237 2.970 0.005 4.213
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.945 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.197
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 4.188
55 1.248 2.935 0.009 4.191
56 1.236 2.969 0.005 4.210
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.135 0.007 0.000 0.143
74 0.999 2.072 0.007 3.078
75 1.473 3.755 0.005 5.233
76 1.475 3.752 0.006 5.233
77 1.475 3.749 0.006 5.229
78 1.472 3.755 0.005 5.231
79 1.470 3.754 0.007 5.231
80 1.499 3.570 0.001 5.070
--------------------------------------------------
tot 61.82 110.37 5.01 177.20
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 781.310
User time (sec): 779.346
System time (sec): 1.964
Elapsed time (sec): 781.305
Maximum memory used (kb): 1577152.
Average memory used (kb): N/A
Minor page faults: 192668
Major page faults: 0
Voluntary context switches: 8256