./iterations/neb0_image03_iter41_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 17:25:24
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.64 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 26 2.35 9 2.36 5 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.658 0.531- 76 1.60 78 1.64 43 1.66 74 1.66
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 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.948- 55 1.68 37 2.36 7 2.36 17 2.36
17 0.101 0.542 0.823- 48 1.63 36 2.35 16 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 0.229 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.466 0.694- 18 2.38 15 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 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.433- 43 1.66 27 2.35 6 2.35 38 2.37
27 0.606 0.538 0.309- 52 1.68 26 2.35 30 2.36 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
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 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.596 0.539 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.596 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.67
43 0.357 0.593 0.522- 11 1.66 26 1.66
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.133 0.599 0.754- 63 1.01 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.64
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 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.030 0.622 0.734- 48 1.01
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.942 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 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 0.440 0.725 0.650- 74 1.06
74 0.451 0.684 0.643- 73 1.06 11 1.66 42 1.67
75 0.796 0.675 0.721- 42 1.61
76 0.362 0.680 0.394- 11 1.60
77 0.561 0.680 0.880- 42 1.60
78 0.122 0.668 0.549- 11 1.64
79 0.453 0.783 0.642-
80 0.579 0.767 0.512-
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)
0.848378700 0.307111450 0.062967280
0.848922820 0.385140110 0.444862270
0.098372430 0.307016280 0.192941940
0.098654340 0.383194280 0.317763630
0.855687870 0.541307080 0.436899420
0.104031760 0.537703140 0.307773420
0.849990930 0.458839260 0.064574930
0.845103020 0.229363980 0.442211810
0.099942280 0.458568430 0.193382870
0.094954360 0.228593690 0.313863170
0.331595880 0.657911300 0.530847860
0.848856140 0.307699620 0.564548460
0.849065960 0.383636620 0.939205060
0.098909280 0.308202070 0.693838130
0.099586360 0.386517680 0.812314610
0.849588110 0.537700650 0.948459920
0.101460100 0.542478060 0.822981690
0.850178420 0.464078420 0.562581450
0.845087100 0.228544910 0.942747060
0.099100580 0.465566300 0.693595320
0.095192300 0.229383010 0.814854990
0.348441110 0.307104850 0.063000150
0.348792650 0.385437460 0.444816690
0.598404190 0.307067140 0.192885450
0.599037710 0.383194890 0.317826900
0.354736790 0.539627870 0.433129710
0.605924340 0.538473830 0.308591990
0.350338240 0.458456630 0.066143210
0.345092000 0.229160830 0.442042590
0.600803500 0.458997880 0.194407130
0.595121900 0.228726730 0.313906660
0.348663560 0.307697030 0.564228650
0.349538380 0.383720990 0.939672960
0.598647620 0.307965560 0.693623880
0.599055800 0.385953930 0.812068530
0.348222260 0.536741880 0.951289300
0.596482280 0.539445500 0.824433450
0.349069490 0.464377890 0.562752710
0.345162870 0.228503910 0.942810330
0.599609510 0.464364560 0.692352850
0.595137380 0.229289800 0.814742560
0.595789500 0.659077470 0.742941490
0.356778070 0.593048490 0.522041660
0.111342130 0.589680440 0.211732930
0.334085700 0.177850240 0.541111640
0.083762210 0.176879650 0.215967060
0.362716580 0.588624090 0.046733340
0.132603550 0.598700000 0.754118500
0.333891900 0.176930970 0.041069950
0.084091360 0.178552980 0.714464150
0.853827080 0.593670670 0.526620520
0.614039240 0.590105020 0.211747760
0.833903640 0.178115550 0.541381280
0.584075830 0.177055210 0.215926920
0.861459310 0.589561010 0.044818720
0.595430180 0.594317920 0.743424450
0.834015770 0.176973550 0.040983590
0.583981230 0.178340730 0.714710560
0.011865740 0.593328500 0.151220810
0.933164260 0.174789950 0.601512820
0.182778540 0.173375460 0.155850060
0.262806330 0.593647450 0.105915950
0.029833460 0.622326290 0.734351480
0.932980450 0.173476730 0.101163870
0.183538400 0.175041030 0.654514040
0.941912900 0.621856490 0.520140730
0.513365860 0.593874620 0.152335080
0.433274870 0.174467000 0.601270650
0.683024650 0.173551770 0.155759640
0.761998340 0.594192330 0.104987120
0.432893440 0.173478630 0.101215950
0.683323740 0.174936530 0.654654770
0.440012080 0.725489840 0.650452250
0.451341760 0.683931500 0.643327900
0.796217540 0.675077060 0.720600760
0.361775430 0.679519930 0.394059810
0.560939580 0.680041010 0.879858070
0.122123060 0.668273530 0.548961300
0.452892520 0.782543800 0.642300840
0.579246090 0.766865390 0.512061950
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)
0.84837870 0.30711145 0.06296728
0.84892282 0.38514011 0.44486227
0.09837243 0.30701628 0.19294194
0.09865434 0.38319428 0.31776363
0.85568787 0.54130708 0.43689942
0.10403176 0.53770314 0.30777342
0.84999093 0.45883926 0.06457493
0.84510302 0.22936398 0.44221181
0.09994228 0.45856843 0.19338287
0.09495436 0.22859369 0.31386317
0.33159588 0.65791130 0.53084786
0.84885614 0.30769962 0.56454846
0.84906596 0.38363662 0.93920506
0.09890928 0.30820207 0.69383813
0.09958636 0.38651768 0.81231461
0.84958811 0.53770065 0.94845992
0.10146010 0.54247806 0.82298169
0.85017842 0.46407842 0.56258145
0.84508710 0.22854491 0.94274706
0.09910058 0.46556630 0.69359532
0.09519230 0.22938301 0.81485499
0.34844111 0.30710485 0.06300015
0.34879265 0.38543746 0.44481669
0.59840419 0.30706714 0.19288545
0.59903771 0.38319489 0.31782690
0.35473679 0.53962787 0.43312971
0.60592434 0.53847383 0.30859199
0.35033824 0.45845663 0.06614321
0.34509200 0.22916083 0.44204259
0.60080350 0.45899788 0.19440713
0.59512190 0.22872673 0.31390666
0.34866356 0.30769703 0.56422865
0.34953838 0.38372099 0.93967296
0.59864762 0.30796556 0.69362388
0.59905580 0.38595393 0.81206853
0.34822226 0.53674188 0.95128930
0.59648228 0.53944550 0.82443345
0.34906949 0.46437789 0.56275271
0.34516287 0.22850391 0.94281033
0.59960951 0.46436456 0.69235285
0.59513738 0.22928980 0.81474256
0.59578950 0.65907747 0.74294149
0.35677807 0.59304849 0.52204166
0.11134213 0.58968044 0.21173293
0.33408570 0.17785024 0.54111164
0.08376221 0.17687965 0.21596706
0.36271658 0.58862409 0.04673334
0.13260355 0.59870000 0.75411850
0.33389190 0.17693097 0.04106995
0.08409136 0.17855298 0.71446415
0.85382708 0.59367067 0.52662052
0.61403924 0.59010502 0.21174776
0.83390364 0.17811555 0.54138128
0.58407583 0.17705521 0.21592692
0.86145931 0.58956101 0.04481872
0.59543018 0.59431792 0.74342445
0.83401577 0.17697355 0.04098359
0.58398123 0.17834073 0.71471056
0.01186574 0.59332850 0.15122081
0.93316426 0.17478995 0.60151282
0.18277854 0.17337546 0.15585006
0.26280633 0.59364745 0.10591595
0.02983346 0.62232629 0.73435148
0.93298045 0.17347673 0.10116387
0.18353840 0.17504103 0.65451404
0.94191290 0.62185649 0.52014073
0.51336586 0.59387462 0.15233508
0.43327487 0.17446700 0.60127065
0.68302465 0.17355177 0.15575964
0.76199834 0.59419233 0.10498712
0.43289344 0.17347863 0.10121595
0.68332374 0.17493653 0.65465477
0.44001208 0.72548984 0.65045225
0.45134176 0.68393150 0.64332790
0.79621754 0.67507706 0.72060076
0.36177543 0.67951993 0.39405981
0.56093958 0.68004101 0.87985807
0.12212306 0.66827353 0.54896130
0.45289252 0.78254380 0.64230084
0.57924609 0.76686539 0.51206195
position of ions in cartesian coordinates (Angst):
6.50121082 7.77796600 0.68239278
6.50538046 9.75413545 4.82108808
0.75383777 7.77555571 2.09096197
0.75599807 9.70485497 3.44368708
6.55722172 13.70925137 4.73479261
0.79720578 13.61797726 3.33542057
6.51356550 11.62065487 0.69981531
6.47610895 5.80891803 4.79236436
0.76586769 11.61379577 2.09574044
0.72764476 5.78940951 3.40141678
2.54105239 16.66239317 5.75293628
6.50486949 7.79286212 6.11815844
6.50647736 9.71605777 10.17840943
0.75795170 7.80558727 7.51930421
0.76314024 9.78902407 8.80326463
6.51047865 13.61791420 10.27870675
0.77749889 13.73890784 8.91886655
6.51500225 11.75334288 6.09684144
6.47598696 5.78817410 10.21679500
0.75941765 11.79102523 7.51667282
0.72946811 5.80939999 8.83079539
2.67013907 7.77779885 0.68274901
2.67283296 9.76166620 4.82059412
4.58563115 7.77684380 2.09034977
4.59048588 9.70487042 3.44437275
2.71838350 13.66672336 4.69393928
4.64325881 13.63749591 3.34429163
2.68467697 11.61096430 0.71681116
2.64447451 5.80377301 4.79053048
4.60401730 11.62467211 2.10684061
4.56047863 5.79277891 3.40188809
2.67184373 7.79279652 6.11469258
2.67854756 9.71819454 10.18348018
4.58749658 7.79959737 7.51698233
4.59062450 9.77474642 8.80059780
2.66846200 13.59363220 10.30936948
4.57090336 13.66210462 8.93459965
2.67495441 11.76092732 6.09869743
2.64501759 5.78713573 10.21748068
4.59486764 11.76058972 7.50320785
4.56059726 5.80703933 8.82957696
4.56559452 16.69192782 8.05145009
2.73402603 15.01966467 5.65750120
0.85322588 14.93436476 2.29460481
2.56013213 4.50427075 5.86416753
0.64187819 4.47968939 2.34049118
2.77953342 14.90761143 0.50646136
1.01615426 15.16279594 8.17257826
2.55864702 4.48098913 0.44508573
0.64440050 4.52206848 7.74283375
6.54296230 15.03542212 5.70712350
4.70544410 14.94511776 2.29476553
6.39028698 4.51099004 5.86708969
4.47583149 4.48413566 2.34005617
6.60144884 14.93134005 0.48571212
4.56284101 15.05181451 8.05668406
6.39114625 4.48206752 0.44414982
4.47510656 4.51669300 7.74550416
0.09092835 15.02675626 1.63881924
7.15093104 4.42676523 6.51875082
1.40065023 4.39094158 1.68898762
2.01391119 15.03483405 1.14783869
0.22861679 15.76116009 7.95835792
7.14952249 4.39350636 1.09633916
1.40647311 4.43312413 7.09313883
7.21797274 15.74926184 5.63690033
3.93397392 15.04058740 1.65089487
3.32022866 4.41858614 6.51612636
5.23408620 4.39540684 1.68800772
5.83926948 15.04863379 1.13777272
3.31730572 4.39355448 1.09690357
5.23637815 4.43047755 7.09466395
3.37185657 18.37390079 7.04912015
3.45867704 17.32138596 6.97191172
6.10149463 17.09713664 7.80933779
2.77232130 17.20965765 4.27052862
4.29853610 17.22285463 9.53525067
0.93584122 16.92482908 5.94923634
3.47056067 19.81886079 6.96078120
4.43882071 19.42178624 5.54934849
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2359
Maximum index for augmentation-charges 4210 (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 : 1696
total energy-change (2. order) : 0.2099113E+04 (-0.1159944E+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 = 22483.40962353
-Hartree energ DENC = -36666.10539434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80128164
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00981715
eigenvalues EBANDS = -528.08951319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.11316769 eV
energy without entropy = 2099.10335053 energy(sigma->0) = 2099.10989530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238040E+04 (-0.2148145E+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 = 22483.40962353
-Hartree energ DENC = -36666.10539434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80128164
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00747730
eigenvalues EBANDS = -2766.12705112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.92671009 eV
energy without entropy = -138.93418739 energy(sigma->0) = -138.92920253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3249429E+03 (-0.3193138E+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 = 22483.40962353
-Hartree energ DENC = -36666.10539434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80128164
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03293563
eigenvalues EBANDS = -3091.02953364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.86960554 eV
energy without entropy = -463.83666991 energy(sigma->0) = -463.85862700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1290550E+02 (-0.1285878E+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 = 22483.40962353
-Hartree energ DENC = -36666.10539434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80128164
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03204043
eigenvalues EBANDS = -3103.93593296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.77510966 eV
energy without entropy = -476.74306923 energy(sigma->0) = -476.76442952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4757195E+00 (-0.4754780E+00)
number of electron 325.9999759 magnetization
augmentation part 12.3218141 magnetization
Broyden mixing:
rms(total) = 0.43276E+01 rms(broyden)= 0.43246E+01
rms(prec ) = 0.45292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -36666.10539434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80128164
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03214357
eigenvalues EBANDS = -3104.41154929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.25082913 eV
energy without entropy = -477.21868556 energy(sigma->0) = -477.24011461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2405423E+02 (-0.1474378E+02)
number of electron 325.9999821 magnetization
augmentation part 7.8990336 magnetization
Broyden mixing:
rms(total) = 0.42305E+01 rms(broyden)= 0.42283E+01
rms(prec ) = 0.46416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5207
0.5207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37057.59828850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.90911199
PAW double counting = 19958.50704998 -19290.01674765
entropy T*S EENTRO = 0.01924930
eigenvalues EBANDS = -2709.30847634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.19660348 eV
energy without entropy = -453.21585278 energy(sigma->0) = -453.20301991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4936738E+00 (-0.8348232E+01)
number of electron 325.9999790 magnetization
augmentation part 9.5999657 magnetization
Broyden mixing:
rms(total) = 0.21923E+01 rms(broyden)= 0.21890E+01
rms(prec ) = 0.23274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
1.1572 0.3539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37091.81922931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50469981
PAW double counting = 23430.71079682 -22760.34705228
entropy T*S EENTRO = -0.02419177
eigenvalues EBANDS = -2676.00679832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.69027730 eV
energy without entropy = -453.66608554 energy(sigma->0) = -453.68221338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6449560E+01 (-0.9912953E+00)
number of electron 325.9999793 magnetization
augmentation part 9.6330962 magnetization
Broyden mixing:
rms(total) = 0.13658E+01 rms(broyden)= 0.13657E+01
rms(prec ) = 0.14992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
0.3937 0.9525 1.9875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37140.68402886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31474102
PAW double counting = 29001.99263783 -28332.59538949
entropy T*S EENTRO = -0.01529745
eigenvalues EBANDS = -2624.54487860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.24071780 eV
energy without entropy = -447.22542035 energy(sigma->0) = -447.23561865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2936332E+00 (-0.2115609E+01)
number of electron 325.9999814 magnetization
augmentation part 8.8292183 magnetization
Broyden mixing:
rms(total) = 0.12020E+01 rms(broyden)= 0.11912E+01
rms(prec ) = 0.12562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8787
1.9653 0.9654 0.3846 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37168.30794494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59918701
PAW double counting = 34836.00988322 -34167.67561731
entropy T*S EENTRO = 0.02137382
eigenvalues EBANDS = -2601.88546411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.94708457 eV
energy without entropy = -446.96845839 energy(sigma->0) = -446.95420917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8453523E+00 (-0.3574215E+00)
number of electron 325.9999810 magnetization
augmentation part 8.8065532 magnetization
Broyden mixing:
rms(total) = 0.10747E+01 rms(broyden)= 0.10741E+01
rms(prec ) = 0.11289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
1.9052 0.9667 0.3936 0.4859 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37169.12922877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58540191
PAW double counting = 34884.96106257 -34216.39504364
entropy T*S EENTRO = 0.02786352
eigenvalues EBANDS = -2600.44328560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.10173227 eV
energy without entropy = -446.12959579 energy(sigma->0) = -446.11102011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6063295E+00 (-0.3759237E-01)
number of electron 325.9999812 magnetization
augmentation part 8.8460352 magnetization
Broyden mixing:
rms(total) = 0.95186E+00 rms(broyden)= 0.95156E+00
rms(prec ) = 0.10092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
1.5804 1.2096 1.2096 0.9153 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37167.79520884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35292976
PAW double counting = 34511.83045627 -33842.93092938
entropy T*S EENTRO = 0.00765197
eigenvalues EBANDS = -2601.25180030
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49540278 eV
energy without entropy = -445.50305475 energy(sigma->0) = -445.49795344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.8286263E+00 (-0.3907999E+00)
number of electron 325.9999790 magnetization
augmentation part 9.6623145 magnetization
Broyden mixing:
rms(total) = 0.11223E+01 rms(broyden)= 0.11099E+01
rms(prec ) = 0.12360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
2.2370 1.0107 1.0107 0.8268 0.8268 0.3764 0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37170.90803151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47056095
PAW double counting = 33372.29697508 -32702.53880226
entropy T*S EENTRO = 0.01311494
eigenvalues EBANDS = -2597.29209145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.66677651 eV
energy without entropy = -444.67989145 energy(sigma->0) = -444.67114816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2105304E+00 (-0.6544493E+00)
number of electron 325.9999809 magnetization
augmentation part 8.9402552 magnetization
Broyden mixing:
rms(total) = 0.58516E+00 rms(broyden)= 0.56831E+00
rms(prec ) = 0.62040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
2.3382 1.0632 1.0632 0.6638 0.6638 0.5804 0.3629 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37172.74832023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06079500
PAW double counting = 34635.18410606 -33965.70625115
entropy T*S EENTRO = 0.00395574
eigenvalues EBANDS = -2596.54202930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45624614 eV
energy without entropy = -444.46020188 energy(sigma->0) = -444.45756472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.3561922E+00 (-0.2658865E-01)
number of electron 325.9999807 magnetization
augmentation part 9.0458526 magnetization
Broyden mixing:
rms(total) = 0.23639E+00 rms(broyden)= 0.23632E+00
rms(prec ) = 0.25936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
2.3600 1.2760 1.2760 0.9872 0.5808 0.5808 0.6846 0.3731 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37176.59520667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00523649
PAW double counting = 34548.41159828 -33878.83919620
entropy T*S EENTRO = -0.02842334
eigenvalues EBANDS = -2592.34556021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10005391 eV
energy without entropy = -444.07163057 energy(sigma->0) = -444.09057947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2443048E-01 (-0.2013412E-01)
number of electron 325.9999804 magnetization
augmentation part 9.1887362 magnetization
Broyden mixing:
rms(total) = 0.12076E+00 rms(broyden)= 0.11714E+00
rms(prec ) = 0.12285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0337
2.3735 1.6839 1.6839 0.9667 0.9667 0.7678 0.5726 0.5726 0.3746 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37179.80747566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98060206
PAW double counting = 34614.16939625 -33944.54753638
entropy T*S EENTRO = -0.04480879
eigenvalues EBANDS = -2589.11729866
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07562344 eV
energy without entropy = -444.03081465 energy(sigma->0) = -444.06068717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4416165E-01 (-0.2558516E-02)
number of electron 325.9999802 magnetization
augmentation part 9.2469271 magnetization
Broyden mixing:
rms(total) = 0.21297E+00 rms(broyden)= 0.21189E+00
rms(prec ) = 0.23506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
2.5736 1.5429 1.2775 1.2775 1.1651 1.1651 0.5717 0.5717 0.6664 0.3738
0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37186.25897147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16717184
PAW double counting = 34783.08228507 -34113.49825545
entropy T*S EENTRO = -0.06435284
eigenvalues EBANDS = -2582.83915999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11978509 eV
energy without entropy = -444.05543226 energy(sigma->0) = -444.09833415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2411468E-01 (-0.1140411E-02)
number of electron 325.9999804 magnetization
augmentation part 9.1717600 magnetization
Broyden mixing:
rms(total) = 0.54953E-01 rms(broyden)= 0.53288E-01
rms(prec ) = 0.58627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.1220 2.1220 1.5007 1.2957 1.2957 0.8824 0.8824 0.5759 0.5759 0.7099
0.3739 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37188.12080319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30463102
PAW double counting = 34875.36800085 -34205.79487368
entropy T*S EENTRO = -0.04254480
eigenvalues EBANDS = -2581.10157834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.09567041 eV
energy without entropy = -444.05312560 energy(sigma->0) = -444.08148881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1155174E-01 (-0.4595735E-03)
number of electron 325.9999804 magnetization
augmentation part 9.1854610 magnetization
Broyden mixing:
rms(total) = 0.76005E-01 rms(broyden)= 0.76000E-01
rms(prec ) = 0.84573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.3453 2.3453 1.8059 1.3459 1.3459 0.9899 0.9899 0.5739 0.5739 0.7794
0.6502 0.3738 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37188.68166814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29049601
PAW double counting = 34848.14529918 -34178.56727240
entropy T*S EENTRO = -0.04709876
eigenvalues EBANDS = -2580.53847578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10722214 eV
energy without entropy = -444.06012339 energy(sigma->0) = -444.09152256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7045834E-04 (-0.2724224E-03)
number of electron 325.9999805 magnetization
augmentation part 9.1328202 magnetization
Broyden mixing:
rms(total) = 0.44385E-01 rms(broyden)= 0.42649E-01
rms(prec ) = 0.46929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
3.0092 2.3706 1.4339 1.4339 1.2870 1.2870 1.0722 0.5739 0.5739 0.7849
0.7849 0.3738 0.3738 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37189.80038813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36053358
PAW double counting = 34878.76993363 -34209.21107018
entropy T*S EENTRO = -0.02757467
eigenvalues EBANDS = -2579.49008366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10715168 eV
energy without entropy = -444.07957702 energy(sigma->0) = -444.09796013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3671916E-02 (-0.1238169E-03)
number of electron 325.9999804 magnetization
augmentation part 9.1610238 magnetization
Broyden mixing:
rms(total) = 0.25266E-01 rms(broyden)= 0.24828E-01
rms(prec ) = 0.27897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
2.8680 2.5014 1.6093 1.6093 1.2782 1.2782 0.5744 0.5744 0.8970 0.8970
0.7882 0.7882 0.3738 0.3738 0.5832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37190.84747790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37424936
PAW double counting = 34882.49797134 -34212.93936607
entropy T*S EENTRO = -0.03917283
eigenvalues EBANDS = -2578.44852524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11082360 eV
energy without entropy = -444.07165077 energy(sigma->0) = -444.09776599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2973092E-03 (-0.4695729E-04)
number of electron 325.9999804 magnetization
augmentation part 9.1621635 magnetization
Broyden mixing:
rms(total) = 0.25990E-01 rms(broyden)= 0.25973E-01
rms(prec ) = 0.29049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
2.9951 2.3735 1.5270 1.5270 1.2049 1.0583 1.0583 0.5746 0.5746 0.3738
0.3738 0.9473 0.9473 0.7425 0.7425 0.6094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37190.80260065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36388794
PAW double counting = 34876.84917901 -34207.29085307
entropy T*S EENTRO = -0.03925475
eigenvalues EBANDS = -2578.48297714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11112091 eV
energy without entropy = -444.07186616 energy(sigma->0) = -444.09803599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5748910E-03 (-0.2790013E-04)
number of electron 325.9999805 magnetization
augmentation part 9.1478876 magnetization
Broyden mixing:
rms(total) = 0.75855E-02 rms(broyden)= 0.68572E-02
rms(prec ) = 0.77173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.8926 2.4968 2.4968 1.3776 1.3776 1.1630 1.1630 0.5745 0.5745 0.9922
0.9241 0.9241 0.3738 0.3738 0.7356 0.7356 0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37191.23980160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38057075
PAW double counting = 34884.64126851 -34215.09176322
entropy T*S EENTRO = -0.03365790
eigenvalues EBANDS = -2578.05981007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11169580 eV
energy without entropy = -444.07803790 energy(sigma->0) = -444.10047650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1920068E-02 (-0.3248141E-04)
number of electron 325.9999805 magnetization
augmentation part 9.1472942 magnetization
Broyden mixing:
rms(total) = 0.74170E-02 rms(broyden)= 0.73777E-02
rms(prec ) = 0.82152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
3.6952 3.0034 2.4211 1.4852 1.4852 1.1169 1.1169 1.0187 1.0187 0.5745
0.5745 0.3738 0.3738 0.8229 0.8229 0.7584 0.7584 0.6083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37191.74249835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38415358
PAW double counting = 34880.60230573 -34211.05513413
entropy T*S EENTRO = -0.03333449
eigenvalues EBANDS = -2577.56060595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11361587 eV
energy without entropy = -444.08028138 energy(sigma->0) = -444.10250437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8326250E-03 (-0.1202933E-04)
number of electron 325.9999805 magnetization
augmentation part 9.1422778 magnetization
Broyden mixing:
rms(total) = 0.19374E-01 rms(broyden)= 0.19320E-01
rms(prec ) = 0.21383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
4.4900 2.9780 2.4987 1.5310 1.5310 0.9700 0.9700 1.1695 1.1695 0.5745
0.5745 0.9721 0.9721 0.3738 0.3738 0.6760 0.6760 0.7414 0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37192.11849039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38782776
PAW double counting = 34882.16015749 -34212.61533564
entropy T*S EENTRO = -0.03118454
eigenvalues EBANDS = -2577.18892091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11444849 eV
energy without entropy = -444.08326395 energy(sigma->0) = -444.10405365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.9456735E-04 (-0.5740489E-05)
number of electron 325.9999805 magnetization
augmentation part 9.1445867 magnetization
Broyden mixing:
rms(total) = 0.13881E-01 rms(broyden)= 0.13878E-01
rms(prec ) = 0.15357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
5.1374 2.9300 2.4558 1.6283 1.6283 1.0614 1.0614 1.2453 1.2453 0.5745
0.5745 0.3738 0.3738 0.9168 0.9168 0.9398 0.9398 0.6151 0.7056 0.7056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37192.28925206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38779352
PAW double counting = 34882.87700607 -34213.33137802
entropy T*S EENTRO = -0.03215341
eigenvalues EBANDS = -2577.01786777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11435393 eV
energy without entropy = -444.08220052 energy(sigma->0) = -444.10363612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1032606E-03 (-0.5016683E-05)
number of electron 325.9999805 magnetization
augmentation part 9.1472529 magnetization
Broyden mixing:
rms(total) = 0.78236E-02 rms(broyden)= 0.77954E-02
rms(prec ) = 0.86574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
5.5121 2.8343 2.4354 2.1691 1.4332 1.4332 1.1022 1.1022 1.0002 1.0002
0.9818 0.9818 0.5745 0.5745 0.3738 0.3738 0.8552 0.8552 0.7085 0.7085
0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37192.34859185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38560877
PAW double counting = 34881.56425588 -34212.01584628
entropy T*S EENTRO = -0.03319830
eigenvalues EBANDS = -2576.95818314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11445719 eV
energy without entropy = -444.08125888 energy(sigma->0) = -444.10339109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1571238E-03 (-0.1685305E-05)
number of electron 325.9999805 magnetization
augmentation part 9.1493040 magnetization
Broyden mixing:
rms(total) = 0.32100E-02 rms(broyden)= 0.31468E-02
rms(prec ) = 0.34846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
6.3164 2.6405 2.4488 2.4488 1.3918 1.3918 1.0232 1.0232 1.2289 1.2289
0.9383 0.9383 0.5745 0.5745 0.3738 0.3738 0.8700 0.8700 0.7952 0.6174
0.6912 0.6912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37192.40197680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38405966
PAW double counting = 34882.06392806 -34212.51396290
entropy T*S EENTRO = -0.03404934
eigenvalues EBANDS = -2576.90411073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11461431 eV
energy without entropy = -444.08056498 energy(sigma->0) = -444.10326453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.8838796E-04 (-0.5164016E-06)
number of electron 325.9999805 magnetization
augmentation part 9.1510466 magnetization
Broyden mixing:
rms(total) = 0.10421E-02 rms(broyden)= 0.89289E-03
rms(prec ) = 0.98829E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
6.4583 2.6754 2.6754 2.6652 1.4894 1.4894 1.3593 1.3593 1.0746 1.0746
0.9732 0.9732 0.5745 0.5745 0.9377 0.9377 0.3738 0.3738 0.7651 0.7651
0.6156 0.6830 0.6830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37192.43281126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38299521
PAW double counting = 34881.20764108 -34211.65711407
entropy T*S EENTRO = -0.03472587
eigenvalues EBANDS = -2576.87218553
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11470270 eV
energy without entropy = -444.07997683 energy(sigma->0) = -444.10312741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.5601145E-04 (-0.5956749E-06)
number of electron 325.9999805 magnetization
augmentation part 9.1522758 magnetization
Broyden mixing:
rms(total) = 0.33250E-02 rms(broyden)= 0.33044E-02
rms(prec ) = 0.36641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
7.0998 2.9395 2.4472 2.1975 2.1975 1.3746 1.3746 1.1132 1.1132 1.1156
1.1156 0.5745 0.5745 0.9814 0.9814 0.3738 0.3738 0.9495 0.9495 0.8183
0.8183 0.6183 0.7012 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37192.45139498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38158161
PAW double counting = 34880.11297479 -34210.56183223
entropy T*S EENTRO = -0.03516119
eigenvalues EBANDS = -2576.85242445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11475871 eV
energy without entropy = -444.07959752 energy(sigma->0) = -444.10303831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1190146E-04 (-0.1783919E-06)
number of electron 325.9999805 magnetization
augmentation part 9.1511981 magnetization
Broyden mixing:
rms(total) = 0.82703E-03 rms(broyden)= 0.80112E-03
rms(prec ) = 0.88309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
7.2297 2.7192 2.7192 2.4534 2.4534 1.4551 1.4551 1.1227 1.1227 1.2418
1.2418 0.9411 0.9411 0.5745 0.5745 0.3738 0.3738 0.9026 0.9026 0.7004
0.7004 0.8636 0.6176 0.7661 0.7661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37192.46527254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38214222
PAW double counting = 34880.29720300 -34210.74630068
entropy T*S EENTRO = -0.03471136
eigenvalues EBANDS = -2576.83932900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11477061 eV
energy without entropy = -444.08005925 energy(sigma->0) = -444.10320016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1835891E-04 (-0.1323341E-06)
number of electron 325.9999805 magnetization
augmentation part 9.1508783 magnetization
Broyden mixing:
rms(total) = 0.18758E-03 rms(broyden)= 0.15649E-03
rms(prec ) = 0.18179E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
7.3613 2.9436 2.9436 2.2013 2.2013 1.3674 1.3674 1.3849 1.3849 1.1508
1.1508 1.0415 1.0415 0.5745 0.5745 0.9488 0.9488 0.3738 0.3738 0.9141
0.9141 0.7816 0.7816 0.6180 0.6990 0.6990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37192.48553319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38276043
PAW double counting = 34880.66884910 -34211.11839058
entropy T*S EENTRO = -0.03460552
eigenvalues EBANDS = -2576.81936696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11478897 eV
energy without entropy = -444.08018345 energy(sigma->0) = -444.10325380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.9744705E-05 (-0.3971783E-07)
number of electron 325.9999805 magnetization
augmentation part 9.1508783 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22483.40962353
-Hartree energ DENC = -37192.49043783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38239286
PAW double counting = 34880.41751277 -34210.86692567
entropy T*S EENTRO = -0.03467803
eigenvalues EBANDS = -2576.81416056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11479872 eV
energy without entropy = -444.08012069 energy(sigma->0) = -444.10323937
--------------------------------------------------------------------------------------------------------
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 -89.7107 2 -89.7373 3 -89.7088 4 -89.7074 5 -89.8326
6 -89.8466 7 -89.5710 8 -90.0515 9 -89.5657 10 -90.0462
11 -90.4131 12 -89.6751 13 -89.7120 14 -89.6857 15 -89.7640
16 -89.8323 17 -89.8089 18 -89.6819 19 -90.0432 20 -89.6952
21 -90.0542 22 -89.7060 23 -89.7478 24 -89.7089 25 -89.7102
26 -89.9303 27 -89.8357 28 -89.5384 29 -90.0566 30 -89.5705
31 -90.0437 32 -89.6804 33 -89.7105 34 -89.6818 35 -89.7538
36 -89.7594 37 -89.9097 38 -89.7057 39 -90.0422 40 -89.7124
41 -90.0520 42 -90.2862 43 -76.3771 44 -76.6655 45 -76.8429
46 -76.8452 47 -76.6089 48 -76.5293 49 -76.8452 50 -76.8448
51 -76.3821 52 -76.6354 53 -76.8359 54 -76.8425 55 -76.6465
56 -76.4476 57 -76.8453 58 -76.8392 59 -39.8735 60 -40.1491
61 -40.1827 62 -39.8565 63 -40.0403 64 -40.1801 65 -40.1508
66 -40.1411 67 -39.8241 68 -40.1561 69 -40.1803 70 -39.8321
71 -40.1819 72 -40.1482 73 -37.9739 74 -68.0622 75 -80.6260
76 -80.3673 77 -80.3889 78 -80.8998 79 -79.3546 80 -78.8499
E-fermi : -0.7381 XC(G=0): -5.5506 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1189 2.00000
2 -24.9841 2.00000
3 -24.4292 2.00000
4 -24.3847 2.00000
5 -23.0165 2.00000
6 -21.5834 2.00000
7 -21.5405 2.00000
8 -21.4639 2.00000
9 -21.0536 2.00000
10 -21.0525 2.00000
11 -21.0483 2.00000
12 -21.0456 2.00000
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16 -20.7113 2.00000
17 -20.6567 2.00000
18 -20.6129 2.00000
19 -20.5514 2.00000
20 -20.5202 2.00000
21 -20.3603 2.00000
22 -20.3031 2.00000
23 -16.2243 2.00000
24 -12.2098 2.00000
25 -11.5378 2.00000
26 -11.2137 2.00000
27 -11.1341 2.00000
28 -10.8000 2.00000
29 -10.7871 2.00000
30 -10.5847 2.00000
31 -10.4689 2.00000
32 -10.2916 2.00000
33 -10.2587 2.00000
34 -10.1731 2.00000
35 -10.1552 2.00000
36 -10.0681 2.00000
37 -10.0473 2.00000
38 -9.9374 2.00000
39 -9.9230 2.00000
40 -9.8965 2.00000
41 -9.5778 2.00000
42 -9.5362 2.00000
43 -9.5014 2.00000
44 -9.4901 2.00000
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47 -9.1497 2.00000
48 -9.0281 2.00000
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50 -8.7572 2.00000
51 -8.7064 2.00000
52 -8.5761 2.00000
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54 -8.3356 2.00000
55 -8.2078 2.00000
56 -7.9995 2.00000
57 -7.9449 2.00000
58 -7.8292 2.00000
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60 -7.6477 2.00000
61 -7.5430 2.00000
62 -7.5021 2.00000
63 -7.4603 2.00000
64 -7.4286 2.00000
65 -7.0303 2.00000
66 -6.9913 2.00000
67 -6.9358 2.00000
68 -6.8795 2.00000
69 -6.8337 2.00000
70 -6.7946 2.00000
71 -6.7605 2.00000
72 -6.7232 2.00000
73 -6.6652 2.00000
74 -6.6543 2.00000
75 -6.6071 2.00000
76 -6.5216 2.00000
77 -6.3756 2.00000
78 -6.2483 2.00000
79 -6.1624 2.00000
80 -6.1104 2.00000
81 -5.8926 2.00000
82 -5.7412 2.00000
83 -5.6760 2.00000
84 -5.6467 2.00000
85 -5.5925 2.00000
86 -5.5700 2.00000
87 -5.5136 2.00000
88 -5.4928 2.00000
89 -5.4322 2.00000
90 -5.4229 2.00000
91 -5.3704 2.00000
92 -5.2506 2.00000
93 -5.2366 2.00000
94 -5.0722 2.00000
95 -5.0215 2.00000
96 -4.9445 2.00000
97 -4.8881 2.00000
98 -4.8664 2.00000
99 -4.8651 2.00000
100 -4.8132 2.00000
101 -4.7377 2.00000
102 -4.6784 2.00000
103 -4.6476 2.00000
104 -4.5922 2.00000
105 -4.5702 2.00000
106 -4.5693 2.00000
107 -4.5001 2.00000
108 -4.4956 2.00000
109 -4.4536 2.00000
110 -4.4327 2.00000
111 -4.4047 2.00000
112 -4.3540 2.00000
113 -4.3144 2.00000
114 -4.2931 2.00000
115 -4.2745 2.00000
116 -4.2452 2.00000
117 -4.0980 2.00000
118 -4.0536 2.00000
119 -3.9765 2.00000
120 -3.9735 2.00000
121 -3.9327 2.00000
122 -3.9245 2.00000
123 -3.8730 2.00000
124 -3.6273 2.00000
125 -3.5924 2.00000
126 -3.5757 2.00000
127 -3.5553 2.00000
128 -3.4824 2.00000
129 -3.4698 2.00000
130 -3.4042 2.00000
131 -3.3725 2.00000
132 -3.3417 2.00000
133 -3.3262 2.00000
134 -3.3085 2.00000
135 -3.1691 2.00000
136 -3.0362 2.00000
137 -3.0082 2.00000
138 -2.5140 2.00000
139 -2.4907 2.00000
140 -2.4160 2.00000
141 -2.3264 2.00000
142 -2.2962 2.00000
143 -2.1862 2.00000
144 -2.1802 2.00000
145 -2.1676 2.00000
146 -2.1392 2.00000
147 -2.1074 2.00000
148 -2.0991 2.00000
149 -2.0812 2.00000
150 -2.0303 2.00000
151 -1.9787 2.00000
152 -1.9219 2.00000
153 -1.9199 2.00000
154 -1.8193 2.00000
155 -1.7955 2.00000
156 -1.7395 2.00000
157 -1.6595 2.00000
158 -1.6154 2.00000
159 -1.5009 2.00000
160 -1.3068 2.00044
161 -1.0643 2.04330
162 -0.8313 1.70176
163 -0.6894 0.60104
164 -0.5022 -0.07025
165 0.4608 -0.00000
166 0.7696 -0.00000
167 0.7771 -0.00000
168 0.8484 -0.00000
169 0.8530 -0.00000
170 0.8572 -0.00000
171 1.0264 -0.00000
172 1.0534 -0.00000
173 1.0856 -0.00000
174 1.1409 -0.00000
175 1.1954 -0.00000
176 1.3449 -0.00000
177 1.3631 -0.00000
178 1.5118 -0.00000
179 1.6883 -0.00000
180 1.7196 -0.00000
181 1.8309 -0.00000
182 1.8363 -0.00000
183 2.2057 -0.00000
184 2.2145 -0.00000
185 2.2920 -0.00000
186 2.3626 -0.00000
187 2.3735 -0.00000
188 2.4198 -0.00000
189 2.5352 -0.00000
190 2.5869 -0.00000
191 2.6072 -0.00000
192 2.6396 -0.00000
193 2.6564 -0.00000
194 2.6955 -0.00000
195 2.7092 -0.00000
196 2.9489 -0.00000
197 2.9558 -0.00000
198 3.0204 -0.00000
199 3.1141 -0.00000
200 3.2850 -0.00000
201 3.3151 -0.00000
202 3.3270 -0.00000
203 3.3332 -0.00000
204 3.3486 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1173 2.00000
2 -24.9845 2.00000
3 -24.4286 2.00000
4 -24.3841 2.00000
5 -23.0161 2.00000
6 -21.4263 2.00000
7 -21.4245 2.00000
8 -21.3936 2.00000
9 -21.3917 2.00000
10 -21.2979 2.00000
11 -21.2844 2.00000
12 -20.7642 2.00000
13 -20.7335 2.00000
14 -20.7318 2.00000
15 -20.7104 2.00000
16 -20.6930 2.00000
17 -20.6905 2.00000
18 -20.6625 2.00000
19 -20.5247 2.00000
20 -20.4877 2.00000
21 -20.4682 2.00000
22 -20.3377 2.00000
23 -16.2238 2.00000
24 -11.6859 2.00000
25 -11.6730 2.00000
26 -11.0757 2.00000
27 -11.0406 2.00000
28 -10.8379 2.00000
29 -10.7899 2.00000
30 -10.6782 2.00000
31 -10.6640 2.00000
32 -10.5988 2.00000
33 -10.4795 2.00000
34 -10.4179 2.00000
35 -10.3645 2.00000
36 -10.2017 2.00000
37 -10.1596 2.00000
38 -10.1394 2.00000
39 -10.0911 2.00000
40 -9.6143 2.00000
41 -9.5953 2.00000
42 -9.5399 2.00000
43 -9.4669 2.00000
44 -9.4236 2.00000
45 -9.3311 2.00000
46 -9.2633 2.00000
47 -9.2594 2.00000
48 -9.2211 2.00000
49 -9.1610 2.00000
50 -8.5962 2.00000
51 -8.5400 2.00000
52 -8.5085 2.00000
53 -8.3140 2.00000
54 -8.3063 2.00000
55 -8.2334 2.00000
56 -8.1435 2.00000
57 -7.9274 2.00000
58 -7.8361 2.00000
59 -7.6430 2.00000
60 -7.4088 2.00000
61 -7.4009 2.00000
62 -7.3574 2.00000
63 -7.3361 2.00000
64 -7.2501 2.00000
65 -7.2031 2.00000
66 -6.9948 2.00000
67 -6.9185 2.00000
68 -6.7857 2.00000
69 -6.7377 2.00000
70 -6.6980 2.00000
71 -6.5754 2.00000
72 -6.5050 2.00000
73 -6.4925 2.00000
74 -6.3876 2.00000
75 -6.2297 2.00000
76 -5.9636 2.00000
77 -5.8866 2.00000
78 -5.8531 2.00000
79 -5.8231 2.00000
80 -5.7628 2.00000
81 -5.7417 2.00000
82 -5.6933 2.00000
83 -5.6423 2.00000
84 -5.5486 2.00000
85 -5.5279 2.00000
86 -5.4502 2.00000
87 -5.4243 2.00000
88 -5.3723 2.00000
89 -5.3236 2.00000
90 -5.3013 2.00000
91 -5.2597 2.00000
92 -5.2435 2.00000
93 -5.2087 2.00000
94 -5.1644 2.00000
95 -5.1173 2.00000
96 -5.0581 2.00000
97 -5.0322 2.00000
98 -4.8838 2.00000
99 -4.8614 2.00000
100 -4.8457 2.00000
101 -4.8273 2.00000
102 -4.7859 2.00000
103 -4.7651 2.00000
104 -4.7539 2.00000
105 -4.7073 2.00000
106 -4.6828 2.00000
107 -4.5895 2.00000
108 -4.5396 2.00000
109 -4.4992 2.00000
110 -4.4307 2.00000
111 -4.4208 2.00000
112 -4.3797 2.00000
113 -4.3453 2.00000
114 -4.3149 2.00000
115 -4.2115 2.00000
116 -4.1974 2.00000
117 -4.1695 2.00000
118 -4.1283 2.00000
119 -4.0815 2.00000
120 -4.0530 2.00000
121 -3.9386 2.00000
122 -3.9282 2.00000
123 -3.8264 2.00000
124 -3.8032 2.00000
125 -3.7622 2.00000
126 -3.7304 2.00000
127 -3.6981 2.00000
128 -3.6715 2.00000
129 -3.5405 2.00000
130 -3.5008 2.00000
131 -3.4808 2.00000
132 -3.3316 2.00000
133 -3.2913 2.00000
134 -3.2258 2.00000
135 -3.1955 2.00000
136 -3.1533 2.00000
137 -3.1186 2.00000
138 -3.0985 2.00000
139 -2.9555 2.00000
140 -2.9331 2.00000
141 -2.9185 2.00000
142 -2.8855 2.00000
143 -2.7570 2.00000
144 -2.7326 2.00000
145 -2.5565 2.00000
146 -2.4837 2.00000
147 -2.3110 2.00000
148 -2.1930 2.00000
149 -2.1900 2.00000
150 -2.0745 2.00000
151 -2.0684 2.00000
152 -2.0252 2.00000
153 -2.0081 2.00000
154 -1.9175 2.00000
155 -1.9010 2.00000
156 -1.8971 2.00000
157 -1.8012 2.00000
158 -1.7821 2.00000
159 -1.7578 2.00000
160 -1.7074 2.00000
161 -1.6618 2.00000
162 -1.5634 2.00000
163 -1.5493 2.00000
164 -0.6883 0.59276
165 0.5146 -0.00000
166 0.5193 -0.00000
167 0.9862 -0.00000
168 0.9897 -0.00000
169 1.6711 -0.00000
170 1.7057 -0.00000
171 1.7526 -0.00000
172 1.7608 -0.00000
173 1.7759 -0.00000
174 1.7932 -0.00000
175 1.9313 -0.00000
176 1.9380 -0.00000
177 2.1257 -0.00000
178 2.1429 -0.00000
179 2.3371 -0.00000
180 2.3434 -0.00000
181 2.4019 -0.00000
182 2.4179 -0.00000
183 2.5060 -0.00000
184 2.5160 -0.00000
185 2.5249 -0.00000
186 2.5406 -0.00000
187 2.5578 -0.00000
188 2.5622 -0.00000
189 2.7398 -0.00000
190 2.7451 -0.00000
191 2.7744 -0.00000
192 2.7877 -0.00000
193 2.9491 -0.00000
194 2.9737 -0.00000
195 3.4708 -0.00000
196 3.4810 -0.00000
197 3.5582 -0.00000
198 3.5747 -0.00000
199 3.6287 -0.00000
200 3.6366 -0.00000
201 3.6560 -0.00000
202 3.6605 -0.00000
203 3.7603 -0.00000
204 3.7742 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1182 2.00000
2 -24.9835 2.00000
3 -24.4289 2.00000
4 -24.3844 2.00000
5 -23.0161 2.00000
6 -21.5661 2.00000
7 -21.5587 2.00000
8 -21.4635 2.00000
9 -21.0533 2.00000
10 -21.0522 2.00000
11 -21.0486 2.00000
12 -21.0457 2.00000
13 -20.8889 2.00000
14 -20.8689 2.00000
15 -20.7705 2.00000
16 -20.7108 2.00000
17 -20.6548 2.00000
18 -20.5916 2.00000
19 -20.5709 2.00000
20 -20.5211 2.00000
21 -20.3452 2.00000
22 -20.3161 2.00000
23 -16.2243 2.00000
24 -11.9612 2.00000
25 -11.9291 2.00000
26 -11.3259 2.00000
27 -11.2877 2.00000
28 -10.6884 2.00000
29 -10.6327 2.00000
30 -10.3012 2.00000
31 -10.2274 2.00000
32 -10.1963 2.00000
33 -10.1904 2.00000
34 -10.1149 2.00000
35 -10.0527 2.00000
36 -10.0247 2.00000
37 -10.0056 2.00000
38 -9.9736 2.00000
39 -9.9435 2.00000
40 -9.9320 2.00000
41 -9.9046 2.00000
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43 -9.5575 2.00000
44 -9.5228 2.00000
45 -9.5152 2.00000
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49 -9.1017 2.00000
50 -8.7338 2.00000
51 -8.6535 2.00000
52 -8.6368 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28416.43024-33881.60813 27948.52198 156.27294 -144.17578 -87.03801
Hartree 32857.59209-27596.38415 31931.08974 125.12527 -143.90959 -63.89379
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Kinetic 4561.41198 4555.56912 4503.24272 15.00314 -9.17523 9.69621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4089020 -16.1611650 -18.8406018 0.8603700 -1.8234557 -0.9750627
in kB -4.1202700 -12.3108837 -14.3519640 0.6553931 -1.3890305 -0.7427610
external PRESSURE = -10.2610392 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.260E+02 0.620E+03 0.502E+02 -.496E+02 -.641E+03 -.565E+02 0.237E+02 0.209E+02 0.631E+01 -.421E-04 0.350E-02 0.447E-04
0.262E+02 0.623E+03 -.501E+02 -.501E+02 -.644E+03 0.566E+02 0.239E+02 0.210E+02 -.653E+01 -.507E-04 0.312E-02 -.334E-03
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0.263E+02 0.623E+03 0.506E+02 -.502E+02 -.644E+03 -.571E+02 0.239E+02 0.209E+02 0.645E+01 -.507E-04 0.274E-02 -.300E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.205E+02 -.594E+01 -.482E-04 0.314E-02 0.568E-03
0.427E+02 -.312E+03 0.445E+02 -.693E+02 0.312E+03 -.221E+02 0.267E+02 -.749E-02 -.223E+02 0.255E-03 -.647E-02 -.655E-03
-.469E+02 -.445E+03 -.245E+02 0.692E+02 0.466E+03 0.306E+02 -.222E+02 -.215E+02 -.611E+01 -.251E-04 -.619E-02 0.146E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.624E+01 -.616E-04 0.347E-02 0.512E-04
0.262E+02 0.622E+03 -.500E+02 -.501E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.651E+01 -.619E-04 0.310E-02 -.329E-03
-.458E+02 -.448E+03 0.557E+01 0.683E+02 0.469E+03 -.119E+02 -.225E+02 -.205E+02 0.634E+01 -.554E-04 -.599E-02 -.619E-03
-.835E+01 -.201E+03 -.102E+02 0.814E+01 0.196E+03 -.739E+01 0.122E+00 0.484E+01 0.176E+02 0.190E-03 -.657E-02 0.133E-02
0.262E+02 0.623E+03 0.508E+02 -.500E+02 -.643E+03 -.572E+02 0.238E+02 0.209E+02 0.645E+01 -.702E-04 0.275E-02 -.304E-03
0.261E+02 0.619E+03 -.507E+02 -.498E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.603E+01 -.277E-04 0.312E-02 0.566E-03
0.399E+02 -.850E+02 0.313E+02 -.451E+02 0.859E+02 -.359E+02 0.510E+01 -.870E+00 0.452E+01 0.980E-05 -.966E-03 -.337E-06
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.820E+00 -.467E+01 -.153E-04 0.538E-03 0.372E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.531E+01 0.858E+00 0.470E+01 0.102E-04 0.468E-03 -.735E-04
0.424E+02 -.861E+02 -.295E+02 -.477E+02 0.872E+02 0.341E+02 0.520E+01 -.112E+01 -.449E+01 0.203E-04 -.959E-03 -.577E-04
0.492E+02 -.111E+03 -.671E+01 -.536E+02 0.115E+03 0.536E+01 0.547E+01 -.447E+01 0.161E+01 -.337E-04 -.103E-02 0.117E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.856E+00 -.470E+01 -.213E-05 0.451E-03 -.625E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.528E+01 0.851E+00 0.465E+01 0.926E-05 0.520E-03 0.676E-04
-.317E+02 -.117E+03 0.249E+02 0.369E+02 0.123E+03 -.253E+02 -.529E+01 -.589E+01 0.377E+00 0.825E-04 -.109E-02 -.477E-04
0.379E+02 -.822E+02 0.295E+02 -.431E+02 0.831E+02 -.339E+02 0.518E+01 -.898E+00 0.445E+01 0.485E-05 -.964E-03 -.155E-04
-.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.832E+00 -.467E+01 0.159E-04 0.535E-03 0.607E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.858E+00 0.471E+01 0.450E-05 0.467E-03 -.712E-04
0.350E+02 -.857E+02 -.337E+02 -.401E+02 0.867E+02 0.382E+02 0.509E+01 -.104E+01 -.448E+01 -.126E-04 -.959E-03 -.602E-04
-.417E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.531E+01 0.848E+00 -.470E+01 0.665E-05 0.448E-03 -.561E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.833E+00 0.466E+01 0.211E-04 0.517E-03 0.568E-04
0.207E+02 -.130E+03 -.241E+02 -.211E+02 0.136E+03 0.244E+02 0.497E+00 -.575E+01 -.434E+00 -.613E-03 -.257E-02 0.908E-03
0.266E+02 -.471E+03 -.365E+02 -.272E+02 0.471E+03 0.375E+02 0.400E+00 -.463E+00 -.808E+00 -.103E-02 -.906E-02 0.182E-02
-.215E+03 -.755E+03 -.572E+02 0.257E+03 0.769E+03 0.499E+02 -.416E+02 -.143E+02 0.720E+01 0.157E-02 -.762E-02 0.187E-02
-.210E+02 -.752E+03 0.342E+03 0.284E+02 0.770E+03 -.386E+03 -.729E+01 -.178E+02 0.440E+02 -.188E-02 -.883E-02 -.265E-02
0.428E+02 -.787E+03 -.334E+03 -.510E+02 0.803E+03 0.377E+03 0.806E+01 -.167E+02 -.436E+02 0.382E-03 -.670E-02 0.208E-02
0.194E+03 -.742E+03 0.482E+02 -.232E+03 0.753E+03 -.425E+02 0.386E+02 -.116E+02 -.571E+01 -.104E-02 -.771E-02 -.748E-04
0.116E+03 -.848E+03 -.172E+03 -.119E+03 0.862E+03 0.178E+03 0.385E+01 -.137E+02 -.604E+01 -.784E-02 0.272E-02 0.126E-01
-.179E+03 -.737E+03 0.265E+03 0.185E+03 0.737E+03 -.274E+03 -.618E+01 0.363E+00 0.877E+01 0.691E-02 -.450E-02 -.999E-02
-----------------------------------------------------------------------------------------------
-.608E+02 0.166E+02 0.947E+01 -.114E-12 0.261E-11 -.284E-12 0.609E+02 -.165E+02 -.946E+01 -.438E-02 -.786E-01 0.750E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50121 7.77797 0.68239 0.004267 0.004096 0.019222
6.50538 9.75414 4.82109 -0.003960 0.029365 -0.018748
0.75384 7.77556 2.09096 0.004084 0.007362 -0.006732
0.75600 9.70485 3.44369 0.003953 0.014273 0.033286
6.55722 13.70925 4.73479 0.010625 -0.205850 -0.163164
0.79721 13.61798 3.33542 -0.091890 -0.082347 0.026859
6.51357 11.62065 0.69982 0.010204 -0.025122 0.045532
6.47611 5.80892 4.79236 0.000634 0.003508 -0.023663
0.76587 11.61380 2.09574 -0.031461 -0.007516 -0.049473
0.72764 5.78941 3.40142 0.003407 0.002195 0.029763
2.54105 16.66239 5.75294 -0.408748 -0.797258 -0.516919
6.50487 7.79286 6.11816 0.002014 -0.005697 0.020132
6.50648 9.71606 10.17841 0.016827 0.049173 -0.030604
0.75795 7.80559 7.51930 0.005711 0.014843 -0.007762
0.76314 9.78902 8.80326 -0.006301 -0.004485 0.016954
6.51048 13.61791 10.27871 0.066901 -0.021632 -0.028501
0.77750 13.73891 8.91887 -0.086646 -0.903303 0.479956
6.51500 11.75334 6.09684 0.005266 -0.007460 0.002927
6.47599 5.78817 10.21680 0.002830 -0.002668 -0.031097
0.75942 11.79103 7.51667 -0.000847 -0.000779 -0.020754
0.72947 5.80940 8.83080 0.001035 0.013512 0.011881
2.67014 7.77780 0.68275 -0.006806 -0.007164 0.013945
2.67283 9.76167 4.82059 0.002640 -0.009273 -0.024711
4.58563 7.77684 2.09035 -0.004652 0.013022 -0.004714
4.59049 9.70487 3.44437 -0.000467 0.042884 0.021900
2.71838 13.66672 4.69394 -0.016499 0.480348 0.288931
4.64326 13.63750 3.34429 0.079138 -0.046100 0.042113
2.68468 11.61096 0.71681 0.011178 -0.059764 0.080854
2.64447 5.80377 4.79053 -0.003244 0.017176 -0.016400
4.60402 11.62467 2.10684 0.043788 0.001265 -0.078559
4.56048 5.79278 3.40189 -0.001847 -0.007381 0.030345
2.67184 7.79280 6.11469 -0.001574 -0.000441 0.011286
2.67855 9.71819 10.18348 -0.010718 0.007571 -0.031385
4.58750 7.79960 7.51698 -0.005085 -0.009119 -0.022458
4.59062 9.77475 8.80060 0.005625 -0.018880 0.031634
2.66846 13.59363 10.30937 0.028734 -0.098671 -0.027360
4.57090 13.66210 8.93460 0.062215 0.058093 -0.053679
2.67495 11.76093 6.09870 -0.009140 -0.147393 0.057368
2.64502 5.78714 10.21748 -0.001717 0.003804 -0.027823
4.59487 11.76059 7.50321 -0.004248 -0.027203 -0.006392
4.56060 5.80704 8.82958 -0.007108 0.002478 0.016402
4.56559 16.69193 8.05145 0.157225 -0.331853 0.307958
2.73403 15.01966 5.65750 -0.091451 0.156332 -0.099142
0.85323 14.93436 2.29460 0.029391 0.059434 -0.024100
2.56013 4.50427 5.86417 0.003206 0.007972 0.000121
0.64188 4.47969 2.34049 0.000812 -0.003869 -0.001066
2.77953 14.90761 0.50646 0.048020 0.087200 0.038643
1.01615 15.16280 8.17258 -1.265206 1.582653 -0.675927
2.55865 4.48099 0.44509 0.002897 -0.005596 0.002484
0.64440 4.52207 7.74283 0.004771 -0.000655 0.002787
6.54296 15.03542 5.70712 0.070712 0.256006 0.131606
4.70544 14.94512 2.29477 0.034094 0.028540 0.006742
6.39029 4.51099 5.86709 0.000528 -0.009069 0.001628
4.47583 4.48414 2.34006 0.000602 -0.011751 -0.003316
6.60145 14.93134 0.48571 0.041293 0.071456 -0.000427
4.56284 15.05181 8.05668 -0.087038 0.098095 -0.002342
6.39115 4.48207 0.44415 -0.001313 -0.008149 0.004006
4.47511 4.51669 7.74550 0.004128 -0.004233 0.001041
0.09093 15.02676 1.63882 -0.030913 -0.000919 -0.006927
7.15093 4.42677 6.51875 0.004772 -0.000621 0.003978
1.40065 4.39094 1.68899 0.003923 -0.002048 -0.004102
2.01391 15.03483 1.14784 -0.056638 0.020729 0.053373
0.22862 15.76116 7.95836 1.097497 -0.738481 0.263474
7.14952 4.39351 1.09634 0.003621 -0.002405 0.004414
1.40647 4.43312 7.09314 0.000333 0.000009 -0.000548
7.21797 15.74926 5.63690 -0.116517 -0.065063 -0.024266
3.93397 15.04059 1.65089 -0.036430 0.018061 -0.022954
3.32023 4.41859 6.51613 0.002327 0.004026 0.001927
5.23409 4.39541 1.68801 0.004949 -0.003388 -0.005522
5.83927 15.04863 1.13777 -0.037027 -0.004257 0.015348
3.31731 4.39355 1.09690 0.004698 -0.003293 0.005777
5.23638 4.43048 7.09466 0.004168 -0.000802 -0.003583
3.37186 18.37390 7.04912 0.079074 0.288162 -0.084199
3.45868 17.32139 6.97191 -0.144374 -0.685031 0.138470
6.10149 17.09714 7.80934 0.163346 0.025159 -0.137573
2.77232 17.20966 4.27053 0.105624 0.090553 0.089193
4.29854 17.22285 9.53525 -0.082252 -0.017729 0.057683
0.93584 16.92483 5.94924 0.332511 -0.046172 -0.014065
3.47056 19.81886 6.96078 0.170512 0.533775 -0.264379
4.43882 19.42179 5.54935 -0.093992 0.347759 0.153392
-----------------------------------------------------------------------------------
total drift: 0.004551 -0.001713 0.013110
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1147987155 eV
energy without entropy= -444.0801206891 energy(sigma->0) = -444.10323937
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.926 0.168 1.799
6 0.710 0.928 0.153 1.791
7 0.726 0.934 0.058 1.719
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.722
10 0.706 0.916 0.148 1.771
11 0.628 0.942 0.468 2.038
12 0.725 0.926 0.057 1.709
13 0.723 0.929 0.062 1.714
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.702
16 0.711 0.924 0.152 1.787
17 0.707 0.936 0.177 1.820
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.707
23 0.723 0.923 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.930 0.062 1.715
26 0.704 0.916 0.164 1.784
27 0.710 0.925 0.153 1.788
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.768
30 0.726 0.935 0.058 1.719
31 0.706 0.917 0.149 1.772
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.935 0.155 1.801
37 0.704 0.921 0.171 1.796
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.629 0.960 0.489 2.078
43 1.236 2.961 0.005 4.201
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.939 0.009 4.196
48 1.249 2.931 0.010 4.189
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.946 0.010 4.199
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.235 2.975 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.138 0.005 0.000 0.143
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.138 0.005 0.000 0.143
74 0.964 2.277 0.008 3.249
75 1.472 3.755 0.005 5.232
76 1.474 3.749 0.006 5.230
77 1.474 3.752 0.006 5.231
78 1.471 3.752 0.005 5.228
79 1.499 3.579 0.003 5.081
80 1.503 3.548 0.002 5.053
--------------------------------------------------
tot 61.82 110.38 5.01 177.22
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 805.539
User time (sec): 803.271
System time (sec): 2.268
Elapsed time (sec): 805.729
Maximum memory used (kb): 1598876.
Average memory used (kb): N/A
Minor page faults: 184234
Major page faults: 0
Voluntary context switches: 9482