iterations/neb0_image01_iter30_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 14:55:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.822- 48 1.65 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.364 0.593 0.518- 11 1.62 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.113 0.596 0.742- 63 0.99 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.622 0.740- 48 0.99
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.470 0.684 0.633- 73 1.04 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.62
76 0.392 0.680 0.387- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.141 0.671 0.538- 11 1.62
79 0.423 0.793 0.667- 80 1.62
80 0.578 0.795 0.566- 79 1.62
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.847820480 0.306660580 0.063415210
0.848046920 0.385024860 0.444739810
0.097681640 0.306686450 0.193213940
0.097973130 0.382911990 0.318087000
0.853495570 0.540672850 0.434807680
0.103404990 0.537141690 0.308841230
0.849227910 0.457957020 0.064996730
0.844236590 0.228852510 0.441954650
0.099128100 0.458150940 0.193094360
0.094263730 0.228206230 0.314255170
0.345591430 0.657316710 0.521180980
0.847713250 0.307307710 0.564230750
0.849065660 0.383021730 0.938973910
0.097798090 0.307375870 0.693111860
0.098921470 0.385271030 0.812048030
0.849223050 0.536748570 0.948822850
0.098211010 0.540727910 0.822433000
0.849727120 0.463879350 0.562925550
0.844179700 0.228103890 0.942725740
0.098630800 0.464049310 0.693300510
0.094189070 0.228869940 0.815012200
0.347609250 0.306612550 0.063428210
0.348386140 0.384835200 0.444402420
0.597722020 0.306551570 0.192998890
0.598463570 0.382754880 0.317762010
0.355615380 0.539221700 0.433386490
0.605164410 0.536906100 0.307343900
0.348739280 0.457855710 0.065539490
0.344392270 0.228758420 0.441909680
0.599553970 0.457909160 0.192487300
0.594327930 0.228085060 0.314028770
0.347857600 0.307192080 0.564250060
0.348445980 0.383015130 0.939226900
0.597818750 0.307388670 0.693281060
0.598750490 0.385210960 0.812597130
0.347276090 0.536527050 0.949898540
0.596630620 0.539032670 0.824397200
0.349127310 0.463394610 0.563752080
0.344032980 0.228058390 0.942809730
0.599624340 0.463657740 0.692784540
0.594095940 0.228860550 0.815146700
0.604333070 0.658148930 0.740935960
0.364241290 0.593472910 0.517912100
0.111472440 0.589525070 0.212933610
0.333375840 0.177631850 0.541592330
0.083191650 0.176554630 0.216026810
0.360899500 0.588573990 0.046062600
0.113263240 0.595988490 0.742367760
0.333150090 0.176433480 0.041102100
0.083387300 0.177864110 0.714979480
0.842615130 0.595773270 0.517267610
0.613617780 0.588773360 0.210423210
0.833343680 0.177784790 0.541797640
0.583376220 0.176399220 0.215897930
0.862050100 0.589128670 0.044415790
0.591311890 0.594090060 0.742683100
0.833399610 0.176501930 0.041084320
0.583313910 0.177887510 0.715033250
0.011702060 0.593074330 0.152580440
0.932627610 0.174519480 0.601985730
0.182212120 0.173090140 0.155861140
0.261241370 0.593135070 0.106050050
0.015532190 0.621792620 0.739785880
0.932303700 0.173152850 0.101409880
0.182722210 0.174531790 0.654880650
0.939907920 0.620843780 0.518498380
0.512447060 0.592823060 0.151301930
0.432576110 0.174359560 0.601824200
0.682300300 0.172989770 0.155624000
0.762010750 0.593154170 0.104681490
0.432192420 0.173005490 0.101274330
0.682664040 0.174609880 0.654911990
0.458269410 0.724940950 0.640108200
0.469978850 0.684233410 0.633273180
0.808211740 0.672219500 0.721397950
0.391617050 0.679996440 0.387378860
0.561873370 0.681113020 0.874968290
0.140610810 0.670702300 0.537641100
0.422603170 0.793359420 0.666974570
0.577931660 0.795489670 0.565721270
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)
0.84782048 0.30666058 0.06341521
0.84804692 0.38502486 0.44473981
0.09768164 0.30668645 0.19321394
0.09797313 0.38291199 0.31808700
0.85349557 0.54067285 0.43480768
0.10340499 0.53714169 0.30884123
0.84922791 0.45795702 0.06499673
0.84423659 0.22885251 0.44195465
0.09912810 0.45815094 0.19309436
0.09426373 0.22820623 0.31425517
0.34559143 0.65731671 0.52118098
0.84771325 0.30730771 0.56423075
0.84906566 0.38302173 0.93897391
0.09779809 0.30737587 0.69311186
0.09892147 0.38527103 0.81204803
0.84922305 0.53674857 0.94882285
0.09821101 0.54072791 0.82243300
0.84972712 0.46387935 0.56292555
0.84417970 0.22810389 0.94272574
0.09863080 0.46404931 0.69330051
0.09418907 0.22886994 0.81501220
0.34760925 0.30661255 0.06342821
0.34838614 0.38483520 0.44440242
0.59772202 0.30655157 0.19299889
0.59846357 0.38275488 0.31776201
0.35561538 0.53922170 0.43338649
0.60516441 0.53690610 0.30734390
0.34873928 0.45785571 0.06553949
0.34439227 0.22875842 0.44190968
0.59955397 0.45790916 0.19248730
0.59432793 0.22808506 0.31402877
0.34785760 0.30719208 0.56425006
0.34844598 0.38301513 0.93922690
0.59781875 0.30738867 0.69328106
0.59875049 0.38521096 0.81259713
0.34727609 0.53652705 0.94989854
0.59663062 0.53903267 0.82439720
0.34912731 0.46339461 0.56375208
0.34403298 0.22805839 0.94280973
0.59962434 0.46365774 0.69278454
0.59409594 0.22886055 0.81514670
0.60433307 0.65814893 0.74093596
0.36424129 0.59347291 0.51791210
0.11147244 0.58952507 0.21293361
0.33337584 0.17763185 0.54159233
0.08319165 0.17655463 0.21602681
0.36089950 0.58857399 0.04606260
0.11326324 0.59598849 0.74236776
0.33315009 0.17643348 0.04110210
0.08338730 0.17786411 0.71497948
0.84261513 0.59577327 0.51726761
0.61361778 0.58877336 0.21042321
0.83334368 0.17778479 0.54179764
0.58337622 0.17639922 0.21589793
0.86205010 0.58912867 0.04441579
0.59131189 0.59409006 0.74268310
0.83339961 0.17650193 0.04108432
0.58331391 0.17788751 0.71503325
0.01170206 0.59307433 0.15258044
0.93262761 0.17451948 0.60198573
0.18221212 0.17309014 0.15586114
0.26124137 0.59313507 0.10605005
0.01553219 0.62179262 0.73978588
0.93230370 0.17315285 0.10140988
0.18272221 0.17453179 0.65488065
0.93990792 0.62084378 0.51849838
0.51244706 0.59282306 0.15130193
0.43257611 0.17435956 0.60182420
0.68230030 0.17298977 0.15562400
0.76201075 0.59315417 0.10468149
0.43219242 0.17300549 0.10127433
0.68266404 0.17460988 0.65491199
0.45826941 0.72494095 0.64010820
0.46997885 0.68423341 0.63327318
0.80821174 0.67221950 0.72139795
0.39161705 0.67999644 0.38737886
0.56187337 0.68111302 0.87496829
0.14061081 0.67070230 0.53764110
0.42260317 0.79335942 0.66697457
0.57793166 0.79548967 0.56572127
position of ions in cartesian coordinates (Angst):
6.49693312 7.76654718 0.68724712
6.49866835 9.75121661 4.81976095
0.74854418 7.76720237 2.09390970
0.75077789 9.69770564 3.44719152
6.54042190 13.69318873 4.71212388
0.79240278 13.60375787 3.34699271
6.50771840 11.59831108 0.70438646
6.46946941 5.79596444 4.78957745
0.75962854 11.60322234 2.09261378
0.72235239 5.77959662 3.40566498
2.64830169 16.64733446 5.64817379
6.49611141 7.78293653 6.11471534
6.50647506 9.70048494 10.17590440
0.74943654 7.78466276 7.51143344
0.75804512 9.75745116 8.80037563
6.50768115 13.59380163 10.28263992
0.75260079 13.69458319 8.91292025
6.51154389 11.74830119 6.10057055
6.46903346 5.77700474 10.21656395
0.75581768 11.75260563 7.51347789
0.72178026 5.79640587 8.83249911
2.66376444 7.76533076 0.68738800
2.66971783 9.74641324 4.81610457
4.58040361 7.76378637 2.09157915
4.58608618 9.69372664 3.44366952
2.72511622 13.65643662 4.69672207
4.63743539 13.59779127 3.33076575
2.67242398 11.59574528 0.71026849
2.63911240 5.79358150 4.78909010
4.59444203 11.59709897 2.08603492
4.55439436 5.77652785 3.40321143
2.66566757 7.78000806 6.11492461
2.67017639 9.70031779 10.17864611
4.58114486 7.78498693 7.51326710
4.58828488 9.75592982 8.80632637
2.66121141 13.58819137 10.29429745
4.57204010 13.65164921 8.93420680
2.67539749 11.73602457 6.10952787
2.63635913 5.77585240 10.21747417
4.59498128 11.74268865 7.50788618
4.55261660 5.79616806 8.83395673
4.63106475 16.66841143 8.02971564
2.79121743 15.03041361 5.61274808
0.85422445 14.93042983 2.30761689
2.55469240 4.49873976 5.86937689
0.63750593 4.47145787 2.34113871
2.76560896 14.90634259 0.49919237
0.86794753 15.09412370 8.04523243
2.55296245 4.46838960 0.44543414
0.63900522 4.50462202 7.74841852
6.45704400 15.08867299 5.60576358
4.70221441 14.91139187 2.28041104
6.38599595 4.50261315 5.87160189
4.47047031 4.46752193 2.33974200
6.60597612 14.92039052 0.48134546
4.53128214 15.04604368 8.04864985
6.38642455 4.47012318 0.44524146
4.46999282 4.50521466 7.74900124
0.08967406 15.02031910 1.65355390
7.14681864 4.41991525 6.52387587
1.39630970 4.38371550 1.68910770
2.00191874 15.02185741 1.14929196
0.11902473 15.74764425 8.01725193
7.14433648 4.38530371 1.09900524
1.40021857 4.42022702 7.09711187
7.20260838 15.72361374 5.61910175
3.92693307 15.01395538 1.63969835
3.31487399 4.41586509 6.52212533
5.22853543 4.38117351 1.68653775
5.83936458 15.02234114 1.13446052
3.31193373 4.38157164 1.09753625
5.23132280 4.42220474 7.09745151
3.51176432 18.35999949 6.93701899
3.60149493 17.32903219 6.86294610
6.19340738 17.02476550 7.81797715
3.00100062 17.22172584 4.19812542
4.30569182 17.25000457 9.48225885
1.07751470 16.98634059 5.82655639
3.23845035 20.09277934 7.22817683
4.42874810 20.14673048 6.13086849
--------------------------------------------------------------------------------------------------------
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 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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 2362
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088203E+04 (-0.1160586E+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 = 21718.40202895
-Hartree energ DENC = -35902.76198634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67557802
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00335789
eigenvalues EBANDS = -537.20360053
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.20273088 eV
energy without entropy = 2088.19937299 energy(sigma->0) = 2088.20161158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229355E+04 (-0.2141876E+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 = 21718.40202895
-Hartree energ DENC = -35902.76198634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67557802
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00661682
eigenvalues EBANDS = -2766.56181962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.15222928 eV
energy without entropy = -141.15884610 energy(sigma->0) = -141.15443489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3206808E+03 (-0.3171342E+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 = 21718.40202895
-Hartree energ DENC = -35902.76198634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67557802
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00032851
eigenvalues EBANDS = -3087.23570907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.83306406 eV
energy without entropy = -461.83273555 energy(sigma->0) = -461.83295456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1344048E+02 (-0.1322418E+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 = 21718.40202895
-Hartree energ DENC = -35902.76198634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67557802
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00454625
eigenvalues EBANDS = -3100.67196767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.27354041 eV
energy without entropy = -475.26899415 energy(sigma->0) = -475.27202499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4864102E+00 (-0.4859646E+00)
number of electron 325.9999964 magnetization
augmentation part 12.3761958 magnetization
Broyden mixing:
rms(total) = 0.43520E+01 rms(broyden)= 0.43489E+01
rms(prec ) = 0.45614E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -35902.76198634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67557802
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00419642
eigenvalues EBANDS = -3101.15872775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.75995065 eV
energy without entropy = -475.75575423 energy(sigma->0) = -475.75855184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1677872E+02 (-0.2427239E+02)
number of electron 325.9999926 magnetization
augmentation part 7.8848120 magnetization
Broyden mixing:
rms(total) = 0.41084E+01 rms(broyden)= 0.41064E+01
rms(prec ) = 0.45008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5406
0.5406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36286.45310365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14825720
PAW double counting = 19957.08626035 -19288.78112510
entropy T*S EENTRO = 0.05260598
eigenvalues EBANDS = -2721.31803202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.98123409 eV
energy without entropy = -459.03384007 energy(sigma->0) = -458.99876941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.9143181E+01 (-0.4155515E+01)
number of electron 325.9999979 magnetization
augmentation part 9.3982287 magnetization
Broyden mixing:
rms(total) = 0.19782E+01 rms(broyden)= 0.19757E+01
rms(prec ) = 0.20749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7733
1.1538 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36327.69414752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.51248834
PAW double counting = 23604.83321823 -22934.44716480
entropy T*S EENTRO = -0.02992240
eigenvalues EBANDS = -2671.29642821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.83805320 eV
energy without entropy = -449.80813080 energy(sigma->0) = -449.82807907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4472271E+01 (-0.8107008E+00)
number of electron 325.9999976 magnetization
augmentation part 9.5077075 magnetization
Broyden mixing:
rms(total) = 0.11292E+01 rms(broyden)= 0.11290E+01
rms(prec ) = 0.12262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
0.4301 0.9342 2.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36370.60903060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.03736595
PAW double counting = 29035.25050614 -28365.59536165
entropy T*S EENTRO = -0.01570653
eigenvalues EBANDS = -2627.71745899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36578251 eV
energy without entropy = -445.35007598 energy(sigma->0) = -445.36054700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1186436E+01 (-0.2490111E+01)
number of electron 325.9999930 magnetization
augmentation part 8.8910254 magnetization
Broyden mixing:
rms(total) = 0.99466E+00 rms(broyden)= 0.98702E+00
rms(prec ) = 0.10346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
2.0083 0.9628 0.4027 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36407.35590361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49098017
PAW double counting = 34748.74826658 -34080.20352436
entropy T*S EENTRO = 0.02700834
eigenvalues EBANDS = -2597.54294863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.55221835 eV
energy without entropy = -446.57922669 energy(sigma->0) = -446.56122113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5326422E+00 (-0.1421835E+00)
number of electron 325.9999931 magnetization
augmentation part 8.8582759 magnetization
Broyden mixing:
rms(total) = 0.89487E+00 rms(broyden)= 0.89461E+00
rms(prec ) = 0.94196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9750
1.7549 0.9760 0.4393 0.8524 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36407.58992382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61514335
PAW double counting = 34867.88050854 -34199.13818320
entropy T*S EENTRO = 0.02930062
eigenvalues EBANDS = -2597.10032475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01957610 eV
energy without entropy = -446.04887672 energy(sigma->0) = -446.02934298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1185499E+01 (-0.1946354E+00)
number of electron 325.9999935 magnetization
augmentation part 8.9694681 magnetization
Broyden mixing:
rms(total) = 0.55769E+00 rms(broyden)= 0.55742E+00
rms(prec ) = 0.59503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
1.7323 1.7323 1.3214 0.8767 0.4463 0.5753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36401.84619976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.75035882
PAW double counting = 33965.59563417 -33296.09526121
entropy T*S EENTRO = 0.00326096
eigenvalues EBANDS = -2601.52577287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83407674 eV
energy without entropy = -444.83733769 energy(sigma->0) = -444.83516372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2223467E+00 (-0.7630417E+00)
number of electron 325.9999992 magnetization
augmentation part 9.7545048 magnetization
Broyden mixing:
rms(total) = 0.13966E+01 rms(broyden)= 0.13856E+01
rms(prec ) = 0.15275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9943
2.3522 1.0853 1.0853 0.8366 0.8366 0.4272 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36413.30335174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.86890599
PAW double counting = 33939.43260637 -33269.49881113
entropy T*S EENTRO = 0.01866434
eigenvalues EBANDS = -2590.85834044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05642345 eV
energy without entropy = -445.07508779 energy(sigma->0) = -445.06264490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6326447E+00 (-0.5806952E+00)
number of electron 325.9999937 magnetization
augmentation part 9.0118224 magnetization
Broyden mixing:
rms(total) = 0.37379E+00 rms(broyden)= 0.34517E+00
rms(prec ) = 0.38409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9396
2.3763 1.1529 1.1529 0.7280 0.7280 0.6856 0.4433 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36413.33670950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95812152
PAW double counting = 34703.06961519 -34033.43251945
entropy T*S EENTRO = 0.01378184
eigenvalues EBANDS = -2590.97997147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42377871 eV
energy without entropy = -444.43756055 energy(sigma->0) = -444.42837266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5533206E-01 (-0.1439996E-01)
number of electron 325.9999937 magnetization
augmentation part 8.9964281 magnetization
Broyden mixing:
rms(total) = 0.32398E+00 rms(broyden)= 0.32284E+00
rms(prec ) = 0.36130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9492
2.3206 1.3283 0.8527 0.8527 1.0509 0.7038 0.7038 0.4256 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36416.41462449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89945005
PAW double counting = 34722.94791868 -34053.31091943
entropy T*S EENTRO = 0.01382198
eigenvalues EBANDS = -2587.89866071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47911077 eV
energy without entropy = -444.49293275 energy(sigma->0) = -444.48371810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.9200738E-01 (-0.1696887E-02)
number of electron 325.9999943 magnetization
augmentation part 9.0871713 magnetization
Broyden mixing:
rms(total) = 0.13786E+00 rms(broyden)= 0.13714E+00
rms(prec ) = 0.15410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
2.3831 1.4041 1.4041 1.0040 1.0040 0.7891 0.7891 0.4326 0.5662 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36420.09308613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93035679
PAW double counting = 34723.04740220 -34053.38692291
entropy T*S EENTRO = -0.02764989
eigenvalues EBANDS = -2584.14110661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38710339 eV
energy without entropy = -444.35945350 energy(sigma->0) = -444.37788676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6196305E-02 (-0.9029495E-03)
number of electron 325.9999944 magnetization
augmentation part 9.1050941 magnetization
Broyden mixing:
rms(total) = 0.10207E+00 rms(broyden)= 0.10186E+00
rms(prec ) = 0.11409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
2.6205 1.6925 1.6925 1.2913 0.8702 0.8702 0.7987 0.7987 0.4312 0.6680
0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36423.73922651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02933882
PAW double counting = 34789.01094751 -34119.36909245
entropy T*S EENTRO = -0.02832231
eigenvalues EBANDS = -2580.58084791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39329969 eV
energy without entropy = -444.36497739 energy(sigma->0) = -444.38385892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.7409087E-02 (-0.1573851E-01)
number of electron 325.9999950 magnetization
augmentation part 9.1688813 magnetization
Broyden mixing:
rms(total) = 0.67785E-01 rms(broyden)= 0.65247E-01
rms(prec ) = 0.71951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
2.4632 2.1639 1.4739 1.4739 0.8850 0.8850 0.8677 0.8677 0.4311 0.6120
0.6120 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36431.05734959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19084081
PAW double counting = 34874.08317559 -34204.46205633
entropy T*S EENTRO = -0.01956880
eigenvalues EBANDS = -2573.41965362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40070878 eV
energy without entropy = -444.38113998 energy(sigma->0) = -444.39418585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6006653E-02 (-0.4153044E-03)
number of electron 325.9999948 magnetization
augmentation part 9.1536222 magnetization
Broyden mixing:
rms(total) = 0.26717E-01 rms(broyden)= 0.26710E-01
rms(prec ) = 0.29281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
2.6179 1.9283 1.4495 1.4495 0.9712 0.9712 0.8343 0.8343 0.6527 0.6306
0.6306 0.4311 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36431.49701439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19692748
PAW double counting = 34875.73718155 -34206.12596449
entropy T*S EENTRO = -0.01916429
eigenvalues EBANDS = -2572.98258445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40671543 eV
energy without entropy = -444.38755114 energy(sigma->0) = -444.40032734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3998294E-03 (-0.1554630E-03)
number of electron 325.9999948 magnetization
augmentation part 9.1482175 magnetization
Broyden mixing:
rms(total) = 0.14385E-01 rms(broyden)= 0.14355E-01
rms(prec ) = 0.16177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
2.4969 1.9133 1.9133 1.2387 1.1509 1.1509 0.9456 0.9456 0.8153 0.8153
0.6217 0.6217 0.4311 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36432.36865815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22478963
PAW double counting = 34892.37431698 -34222.77357642
entropy T*S EENTRO = -0.01977379
eigenvalues EBANDS = -2572.12811667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40711526 eV
energy without entropy = -444.38734147 energy(sigma->0) = -444.40052400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.9916727E-03 (-0.6107474E-04)
number of electron 325.9999948 magnetization
augmentation part 9.1418403 magnetization
Broyden mixing:
rms(total) = 0.52105E-02 rms(broyden)= 0.49666E-02
rms(prec ) = 0.57438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.6102 2.0662 2.0662 1.6856 1.1635 1.1635 0.9359 0.9359 0.9971 0.7817
0.7817 0.4311 0.6128 0.6128 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36433.37541008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24380843
PAW double counting = 34897.59731238 -34228.00050055
entropy T*S EENTRO = -0.02079440
eigenvalues EBANDS = -2571.13642587
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40810694 eV
energy without entropy = -444.38731254 energy(sigma->0) = -444.40117547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1017409E-02 (-0.1889315E-04)
number of electron 325.9999948 magnetization
augmentation part 9.1430970 magnetization
Broyden mixing:
rms(total) = 0.32943E-02 rms(broyden)= 0.32923E-02
rms(prec ) = 0.40176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
3.1936 2.6040 1.8775 1.8775 1.1375 1.1375 0.9000 0.9000 1.0144 1.0144
0.8127 0.8127 0.6207 0.6207 0.4311 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36434.12334241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25366297
PAW double counting = 34894.16780710 -34224.56876991
entropy T*S EENTRO = -0.02054849
eigenvalues EBANDS = -2570.40183676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40912434 eV
energy without entropy = -444.38857586 energy(sigma->0) = -444.40227485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1195085E-02 (-0.1895939E-04)
number of electron 325.9999948 magnetization
augmentation part 9.1480735 magnetization
Broyden mixing:
rms(total) = 0.13521E-01 rms(broyden)= 0.13468E-01
rms(prec ) = 0.14920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
3.0456 2.4370 1.8814 1.8814 1.3691 1.1115 1.1115 0.9644 0.9644 0.9432
0.9432 0.7994 0.7994 0.4311 0.6194 0.6194 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36435.22507447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26021904
PAW double counting = 34889.40051674 -34219.80238956
entropy T*S EENTRO = -0.01962058
eigenvalues EBANDS = -2569.30787375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41031943 eV
energy without entropy = -444.39069885 energy(sigma->0) = -444.40377924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6594110E-04 (-0.1340223E-04)
number of electron 325.9999948 magnetization
augmentation part 9.1433570 magnetization
Broyden mixing:
rms(total) = 0.27538E-02 rms(broyden)= 0.25764E-02
rms(prec ) = 0.28905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
3.0827 2.4756 1.9602 1.9602 1.2571 1.2571 0.9651 0.9651 0.9552 0.9552
0.9928 0.9255 0.7950 0.7950 0.6204 0.6204 0.4311 0.2963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36435.43529019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26483493
PAW double counting = 34893.24818715 -34223.65329555
entropy T*S EENTRO = -0.02053360
eigenvalues EBANDS = -2569.09819127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41038537 eV
energy without entropy = -444.38985177 energy(sigma->0) = -444.40354084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3223927E-03 (-0.3975682E-05)
number of electron 325.9999948 magnetization
augmentation part 9.1432133 magnetization
Broyden mixing:
rms(total) = 0.23915E-02 rms(broyden)= 0.23889E-02
rms(prec ) = 0.27211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
3.5080 2.5450 2.5450 1.8190 1.8190 1.1996 1.1996 0.9789 0.9789 1.0158
1.0158 0.7956 0.7956 0.9890 0.8955 0.2963 0.4311 0.6204 0.6204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36435.71948042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26825614
PAW double counting = 34895.32617907 -34225.73225538
entropy T*S EENTRO = -0.02048392
eigenvalues EBANDS = -2568.81682641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41070776 eV
energy without entropy = -444.39022384 energy(sigma->0) = -444.40387979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4507735E-03 (-0.9198356E-05)
number of electron 325.9999948 magnetization
augmentation part 9.1409433 magnetization
Broyden mixing:
rms(total) = 0.28678E-02 rms(broyden)= 0.28317E-02
rms(prec ) = 0.30659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
4.1620 2.6208 2.1553 2.1553 1.5816 1.3264 1.3264 0.9839 0.9839 0.9558
0.9558 1.1227 0.2963 0.4311 0.7901 0.7901 0.6202 0.6202 0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36436.30624040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27454406
PAW double counting = 34898.64000953 -34229.04735873
entropy T*S EENTRO = -0.02086284
eigenvalues EBANDS = -2568.23515332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41115854 eV
energy without entropy = -444.39029570 energy(sigma->0) = -444.40420426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.7623928E-04 (-0.1614859E-05)
number of electron 325.9999948 magnetization
augmentation part 9.1424759 magnetization
Broyden mixing:
rms(total) = 0.94112E-03 rms(broyden)= 0.91613E-03
rms(prec ) = 0.10428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
5.3573 2.6437 2.5064 2.0219 2.0219 1.2378 1.2378 1.0618 1.0618 0.9718
0.9718 0.2963 0.4311 0.9878 0.9878 0.9763 0.7984 0.7984 0.6200 0.6200
0.7572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36436.40014210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27137353
PAW double counting = 34895.95600038 -34226.36193116
entropy T*S EENTRO = -0.02062062
eigenvalues EBANDS = -2568.13981796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41123478 eV
energy without entropy = -444.39061416 energy(sigma->0) = -444.40436124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.5243410E-04 (-0.1778745E-05)
number of electron 325.9999948 magnetization
augmentation part 9.1424559 magnetization
Broyden mixing:
rms(total) = 0.68149E-03 rms(broyden)= 0.67964E-03
rms(prec ) = 0.72082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
5.7546 2.7346 2.3409 1.9531 1.9531 1.2824 1.2824 1.0103 1.0103 1.2331
0.9885 0.9885 0.2963 0.4311 0.7990 0.7990 0.9285 0.9285 0.6200 0.6200
0.8233 0.8233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36436.51136341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27169409
PAW double counting = 34895.37450903 -34225.78019401
entropy T*S EENTRO = -0.02068608
eigenvalues EBANDS = -2568.02914999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41128721 eV
energy without entropy = -444.39060113 energy(sigma->0) = -444.40439185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1825822E-04 (-0.2811202E-06)
number of electron 325.9999948 magnetization
augmentation part 9.1424514 magnetization
Broyden mixing:
rms(total) = 0.46873E-03 rms(broyden)= 0.46856E-03
rms(prec ) = 0.50292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
6.2586 2.7858 2.7858 2.4954 1.7730 1.7730 1.0199 1.0199 1.1540 1.1540
0.9573 0.9573 0.2963 1.0828 1.0828 0.4311 0.7993 0.7993 0.9448 0.9448
0.6199 0.6199 0.7490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36436.52825635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27123840
PAW double counting = 34894.44667565 -34224.85182872
entropy T*S EENTRO = -0.02068764
eigenvalues EBANDS = -2568.01234997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41130547 eV
energy without entropy = -444.39061783 energy(sigma->0) = -444.40440959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2951171E-04 (-0.6280333E-06)
number of electron 325.9999948 magnetization
augmentation part 9.1430898 magnetization
Broyden mixing:
rms(total) = 0.13856E-02 rms(broyden)= 0.13800E-02
rms(prec ) = 0.15296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
6.3833 2.8504 2.6909 2.6909 1.8015 1.8015 1.0506 1.0506 1.1240 1.1240
0.9720 0.9720 1.1177 1.1177 0.2963 0.4311 0.7978 0.7978 0.9275 0.9275
0.6200 0.6200 0.6927 0.6927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36436.54526353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26957483
PAW double counting = 34892.81635949 -34223.22001936
entropy T*S EENTRO = -0.02058088
eigenvalues EBANDS = -2567.99530869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41133498 eV
energy without entropy = -444.39075410 energy(sigma->0) = -444.40447469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4566413E-05 (-0.2089914E-06)
number of electron 325.9999948 magnetization
augmentation part 9.1430898 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21718.40202895
-Hartree energ DENC = -36436.55525798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26969177
PAW double counting = 34892.82147139 -34223.22512961
entropy T*S EENTRO = -0.02059839
eigenvalues EBANDS = -2567.98541988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41133955 eV
energy without entropy = -444.39074115 energy(sigma->0) = -444.40447342
--------------------------------------------------------------------------------------------------------
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 -89.5670 2 -89.6177 3 -89.5687 4 -89.5823 5 -89.7115
6 -89.7347 7 -89.4485 8 -89.9139 9 -89.4540 10 -89.9061
11 -90.5638 12 -89.5431 13 -89.5827 14 -89.5441 15 -89.6206
16 -89.7103 17 -89.7034 18 -89.5554 19 -89.9044 20 -89.5548
21 -89.9134 22 -89.5658 23 -89.6263 24 -89.5663 25 -89.5796
26 -89.8655 27 -89.6849 28 -89.4245 29 -89.9160 30 -89.4303
31 -89.9060 32 -89.5464 33 -89.5810 34 -89.5478 35 -89.6293
36 -89.6642 37 -89.8493 38 -89.5867 39 -89.9047 40 -89.5868
41 -89.9143 42 -90.5616 43 -76.5874 44 -76.5754 45 -76.7083
46 -76.7130 47 -76.5048 48 -76.3502 49 -76.7127 50 -76.7092
51 -76.3127 52 -76.5213 53 -76.7064 54 -76.7101 55 -76.5388
56 -76.5616 57 -76.7115 58 -76.7072 59 -39.7885 60 -40.0136
61 -40.0468 62 -39.7302 63 -40.0822 64 -40.0431 65 -40.0182
66 -40.2039 67 -39.7011 68 -40.0183 69 -40.0433 70 -39.7018
71 -40.0459 72 -40.0144 73 -38.6906 74 -68.4657 75 -80.9509
76 -80.5810 77 -80.6168 78 -81.0140 79 -80.0298 80 -79.7935
E-fermi : -0.5230 XC(G=0): -5.5696 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2840 2.00000
2 -25.2396 2.00000
3 -24.6447 2.00000
4 -24.6323 2.00000
5 -24.2566 2.00000
6 -21.4489 2.00000
7 -21.4056 2.00000
8 -21.3395 2.00000
9 -20.9461 2.00000
10 -20.9165 2.00000
11 -20.9163 2.00000
12 -20.9120 2.00000
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14 -20.7712 2.00000
15 -20.7384 2.00000
16 -20.7289 2.00000
17 -20.6156 2.00000
18 -20.6003 2.00000
19 -20.5415 2.00000
20 -20.4754 2.00000
21 -20.4144 2.00000
22 -20.1957 2.00000
23 -16.5169 2.00000
24 -12.0937 2.00000
25 -11.4277 2.00000
26 -11.1060 2.00000
27 -11.0178 2.00000
28 -10.7302 2.00000
29 -10.7116 2.00000
30 -10.4695 2.00000
31 -10.4116 2.00000
32 -10.2150 2.00000
33 -10.1767 2.00000
34 -10.0732 2.00000
35 -10.0562 2.00000
36 -9.9691 2.00000
37 -9.9658 2.00000
38 -9.8248 2.00000
39 -9.7891 2.00000
40 -9.7743 2.00000
41 -9.4991 2.00000
42 -9.4611 2.00000
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45 -9.2252 2.00000
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48 -8.8925 2.00000
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50 -8.6750 2.00000
51 -8.6123 2.00000
52 -8.4796 2.00000
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55 -8.1390 2.00000
56 -8.0478 2.00000
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60 -7.5404 2.00000
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62 -7.4295 2.00000
63 -7.3625 2.00000
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65 -7.1406 2.00000
66 -7.0692 2.00000
67 -6.9906 2.00000
68 -6.8965 2.00000
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70 -6.7759 2.00000
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72 -6.6564 2.00000
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78 -6.3328 2.00000
79 -6.1590 2.00000
80 -6.0891 2.00000
81 -6.0315 2.00000
82 -5.9397 2.00000
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84 -5.7895 2.00000
85 -5.6186 2.00000
86 -5.5798 2.00000
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88 -5.4838 2.00000
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91 -5.3085 2.00000
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93 -5.2116 2.00000
94 -5.1610 2.00000
95 -5.0581 2.00000
96 -4.9235 2.00000
97 -4.9084 2.00000
98 -4.8289 2.00000
99 -4.7641 2.00000
100 -4.7361 2.00000
101 -4.7355 2.00000
102 -4.7308 2.00000
103 -4.5797 2.00000
104 -4.5548 2.00000
105 -4.5026 2.00000
106 -4.4547 2.00000
107 -4.4324 2.00000
108 -4.4067 2.00000
109 -4.4058 2.00000
110 -4.3682 2.00000
111 -4.3639 2.00000
112 -4.3234 2.00000
113 -4.3072 2.00000
114 -4.2671 2.00000
115 -4.2286 2.00000
116 -4.1795 2.00000
117 -4.1513 2.00000
118 -4.1416 2.00000
119 -4.0910 2.00000
120 -3.9629 2.00000
121 -3.9275 2.00000
122 -3.9081 2.00000
123 -3.8302 2.00000
124 -3.8280 2.00000
125 -3.7555 2.00000
126 -3.5285 2.00000
127 -3.4763 2.00000
128 -3.4555 2.00000
129 -3.4479 2.00000
130 -3.3636 2.00000
131 -3.2986 2.00000
132 -3.2687 2.00000
133 -3.2146 2.00000
134 -3.1996 2.00000
135 -3.1864 2.00000
136 -2.9286 2.00000
137 -2.8906 2.00000
138 -2.5691 2.00000
139 -2.4083 2.00000
140 -2.3818 2.00000
141 -2.3346 2.00000
142 -2.2980 2.00000
143 -2.1996 2.00000
144 -2.1859 2.00000
145 -2.0743 2.00000
146 -2.0665 2.00000
147 -2.0512 2.00000
148 -2.0252 2.00000
149 -1.9853 2.00000
150 -1.9757 2.00000
151 -1.9516 2.00000
152 -1.8990 2.00000
153 -1.8467 2.00000
154 -1.8217 2.00000
155 -1.6940 2.00000
156 -1.6782 2.00000
157 -1.5377 2.00000
158 -1.5232 2.00000
159 -1.3977 2.00000
160 -1.1847 2.00003
161 -0.9910 2.00459
162 -0.7262 2.05345
163 -0.4482 0.41392
164 -0.4076 0.18142
165 0.5709 -0.00000
166 0.8942 -0.00000
167 0.8997 -0.00000
168 0.9612 -0.00000
169 0.9679 -0.00000
170 0.9732 -0.00000
171 1.1434 -0.00000
172 1.1709 -0.00000
173 1.1958 -0.00000
174 1.2597 -0.00000
175 1.3069 -0.00000
176 1.4706 -0.00000
177 1.4852 -0.00000
178 1.6349 -0.00000
179 1.7847 -0.00000
180 1.8245 -0.00000
181 1.9546 -0.00000
182 1.9574 -0.00000
183 2.3269 -0.00000
184 2.3330 -0.00000
185 2.4103 -0.00000
186 2.4816 -0.00000
187 2.4928 -0.00000
188 2.5276 -0.00000
189 2.6546 -0.00000
190 2.7054 -0.00000
191 2.7154 -0.00000
192 2.7460 -0.00000
193 2.7782 -0.00000
194 2.7895 -0.00000
195 2.8024 -0.00000
196 3.0726 -0.00000
197 3.0809 -0.00000
198 3.1480 -0.00000
199 3.2409 -0.00000
200 3.4211 -0.00000
201 3.4289 -0.00000
202 3.4352 -0.00000
203 3.4663 -0.00000
204 3.4692 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2809 2.00000
2 -25.2414 2.00000
3 -24.6441 2.00000
4 -24.6319 2.00000
5 -24.2559 2.00000
6 -21.2913 2.00000
7 -21.2897 2.00000
8 -21.2583 2.00000
9 -21.2566 2.00000
10 -21.1770 2.00000
11 -21.1565 2.00000
12 -20.9456 2.00000
13 -20.7213 2.00000
14 -20.6363 2.00000
15 -20.5965 2.00000
16 -20.5945 2.00000
17 -20.5911 2.00000
18 -20.5564 2.00000
19 -20.5542 2.00000
20 -20.5390 2.00000
21 -20.3710 2.00000
22 -20.3358 2.00000
23 -16.5165 2.00000
24 -11.5706 2.00000
25 -11.5572 2.00000
26 -10.9834 2.00000
27 -10.9285 2.00000
28 -10.7754 2.00000
29 -10.6735 2.00000
30 -10.5695 2.00000
31 -10.5528 2.00000
32 -10.5309 2.00000
33 -10.3939 2.00000
34 -10.3282 2.00000
35 -10.2495 2.00000
36 -10.1182 2.00000
37 -10.0499 2.00000
38 -10.0148 2.00000
39 -9.9776 2.00000
40 -9.5955 2.00000
41 -9.5673 2.00000
42 -9.4159 2.00000
43 -9.3612 2.00000
44 -9.2898 2.00000
45 -9.2299 2.00000
46 -9.1272 2.00000
47 -9.1248 2.00000
48 -9.0869 2.00000
49 -9.0504 2.00000
50 -8.5853 2.00000
51 -8.4515 2.00000
52 -8.3928 2.00000
53 -8.1899 2.00000
54 -8.1865 2.00000
55 -8.1062 2.00000
56 -8.0407 2.00000
57 -7.9967 2.00000
58 -7.8093 2.00000
59 -7.6045 2.00000
60 -7.3707 2.00000
61 -7.3205 2.00000
62 -7.2632 2.00000
63 -7.2577 2.00000
64 -7.1757 2.00000
65 -7.1450 2.00000
66 -7.1261 2.00000
67 -7.0192 2.00000
68 -6.9050 2.00000
69 -6.8965 2.00000
70 -6.6414 2.00000
71 -6.6095 2.00000
72 -6.5087 2.00000
73 -6.4132 2.00000
74 -6.3888 2.00000
75 -6.2891 2.00000
76 -6.1436 2.00000
77 -5.9725 2.00000
78 -5.8424 2.00000
79 -5.8156 2.00000
80 -5.8024 2.00000
81 -5.7470 2.00000
82 -5.7246 2.00000
83 -5.6468 2.00000
84 -5.6314 2.00000
85 -5.5982 2.00000
86 -5.5108 2.00000
87 -5.4364 2.00000
88 -5.4064 2.00000
89 -5.2592 2.00000
90 -5.2036 2.00000
91 -5.1912 2.00000
92 -5.1736 2.00000
93 -5.1096 2.00000
94 -5.1030 2.00000
95 -5.0949 2.00000
96 -4.9622 2.00000
97 -4.9492 2.00000
98 -4.9355 2.00000
99 -4.8968 2.00000
100 -4.8412 2.00000
101 -4.7780 2.00000
102 -4.7487 2.00000
103 -4.7233 2.00000
104 -4.6885 2.00000
105 -4.6574 2.00000
106 -4.6274 2.00000
107 -4.5664 2.00000
108 -4.5146 2.00000
109 -4.4305 2.00000
110 -4.3739 2.00000
111 -4.3626 2.00000
112 -4.3479 2.00000
113 -4.3114 2.00000
114 -4.3025 2.00000
115 -4.2458 2.00000
116 -4.2283 2.00000
117 -4.2006 2.00000
118 -4.1125 2.00000
119 -4.0763 2.00000
120 -4.0338 2.00000
121 -3.9734 2.00000
122 -3.9546 2.00000
123 -3.8487 2.00000
124 -3.8059 2.00000
125 -3.7172 2.00000
126 -3.6877 2.00000
127 -3.6438 2.00000
128 -3.6390 2.00000
129 -3.5684 2.00000
130 -3.5605 2.00000
131 -3.4338 2.00000
132 -3.3917 2.00000
133 -3.2243 2.00000
134 -3.1910 2.00000
135 -3.1007 2.00000
136 -3.0758 2.00000
137 -3.0018 2.00000
138 -3.0004 2.00000
139 -2.8420 2.00000
140 -2.8254 2.00000
141 -2.8156 2.00000
142 -2.7715 2.00000
143 -2.6621 2.00000
144 -2.6143 2.00000
145 -2.5626 2.00000
146 -2.4558 2.00000
147 -2.3916 2.00000
148 -2.3335 2.00000
149 -2.1713 2.00000
150 -2.0669 2.00000
151 -2.0633 2.00000
152 -1.9663 2.00000
153 -1.9512 2.00000
154 -1.9168 2.00000
155 -1.9073 2.00000
156 -1.7771 2.00000
157 -1.7687 2.00000
158 -1.6824 2.00000
159 -1.6609 2.00000
160 -1.6025 2.00000
161 -1.5876 2.00000
162 -1.4518 2.00000
163 -1.4386 2.00000
164 -0.4469 0.40526
165 0.6345 -0.00000
166 0.6395 -0.00000
167 1.1091 -0.00000
168 1.1107 -0.00000
169 1.8070 -0.00000
170 1.8128 -0.00000
171 1.8701 -0.00000
172 1.8781 -0.00000
173 1.8964 -0.00000
174 1.9044 -0.00000
175 2.0563 -0.00000
176 2.0589 -0.00000
177 2.2525 -0.00000
178 2.2619 -0.00000
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180 2.4562 -0.00000
181 2.5224 -0.00000
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185 2.6488 -0.00000
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190 2.8659 -0.00000
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200 3.7543 -0.00000
201 3.7671 -0.00000
202 3.7749 -0.00000
203 3.8815 -0.00000
204 3.8918 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2834 2.00000
2 -25.2390 2.00000
3 -24.6444 2.00000
4 -24.6321 2.00000
5 -24.2564 2.00000
6 -21.4322 2.00000
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120 -4.0454 2.00000
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124 -3.7089 2.00000
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128 -3.3144 2.00000
129 -3.2012 2.00000
130 -3.1899 2.00000
131 -3.1688 2.00000
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135 -2.8935 2.00000
136 -2.8827 2.00000
137 -2.7089 2.00000
138 -2.6819 2.00000
139 -2.5935 2.00000
140 -2.5546 2.00000
141 -2.5142 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 27724.65061-33106.07041 27099.75631 49.99700 -44.12108 -158.00212
Hartree 32137.23066-26839.89007 31138.80209 43.98478 -46.26656 -98.20645
E(xc) -1327.74987 -1329.42918 -1327.23248 0.03134 0.04815 -0.21184
Local -64104.14905 55666.60260-62471.62061 -103.50869 91.48436 231.08723
n-local 898.52669 907.24560 907.74571 -1.46053 0.05182 -0.18903
augment -27.56601 -17.18466 -25.00143 0.43100 0.13568 5.49312
Kinetic 4550.88414 4555.87550 4512.84173 10.44561 -1.67339 18.54128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6161789 -18.2939754 -20.1520236 -0.0794885 -0.3410179 -1.4878100
in kB -2.7546503 -13.9355674 -15.3509490 -0.0605509 -0.2597728 -1.1333500
external PRESSURE = -10.6803889 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.852E+02 0.315E+02 -.454E+02 0.861E+02 -.360E+02 0.512E+01 -.847E+00 0.451E+01 0.625E-04 -.170E-02 -.390E-05
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.526E+01 0.807E+00 -.466E+01 0.959E-04 0.117E-02 0.873E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.849E+00 0.470E+01 0.102E-03 0.101E-02 -.112E-03
0.420E+02 -.851E+02 -.288E+02 -.471E+02 0.861E+02 0.333E+02 0.511E+01 -.103E+01 -.449E+01 0.162E-03 -.171E-02 -.149E-03
0.425E+02 -.116E+03 -.165E+02 -.476E+02 0.121E+03 0.162E+02 0.564E+01 -.523E+01 0.355E+00 0.121E-03 -.212E-02 0.181E-03
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.827E+00 -.470E+01 0.132E-03 0.101E-02 0.846E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.829E-04 0.116E-02 -.198E-04
-.430E+02 -.115E+03 0.171E+02 0.490E+02 0.121E+03 -.169E+02 -.602E+01 -.544E+01 -.261E+00 0.731E-04 -.201E-02 -.104E-03
0.380E+02 -.819E+02 0.300E+02 -.432E+02 0.828E+02 -.344E+02 0.516E+01 -.936E+00 0.439E+01 -.164E-04 -.168E-02 -.692E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 0.760E-04 0.117E-02 0.761E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 0.696E-04 0.102E-02 -.841E-04
0.348E+02 -.845E+02 -.329E+02 -.398E+02 0.854E+02 0.373E+02 0.505E+01 -.921E+00 -.443E+01 0.828E-04 -.169E-02 -.115E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 0.828E-04 0.101E-02 0.448E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 -.128E-04 0.116E-02 0.610E-04
0.104E+02 -.141E+03 -.822E+01 -.110E+02 0.147E+03 0.870E+01 0.573E+00 -.678E+01 -.479E+00 -.330E-03 -.495E-02 0.318E-03
0.574E+01 -.487E+03 -.525E+01 -.498E+01 0.484E+03 0.467E+01 -.751E+00 0.299E+01 0.656E+00 -.449E-03 -.155E-01 0.601E-03
-.207E+03 -.745E+03 -.525E+02 0.247E+03 0.758E+03 0.459E+02 -.409E+02 -.130E+02 0.659E+01 0.760E-03 -.152E-01 0.266E-02
-.525E+02 -.771E+03 0.323E+03 0.635E+02 0.789E+03 -.365E+03 -.110E+02 -.180E+02 0.429E+02 -.126E-02 -.145E-01 -.353E-02
0.509E+02 -.778E+03 -.324E+03 -.609E+02 0.796E+03 0.367E+03 0.101E+02 -.181E+02 -.431E+02 0.101E-02 -.137E-01 0.356E-02
0.203E+03 -.744E+03 0.558E+02 -.244E+03 0.757E+03 -.503E+02 0.410E+02 -.126E+02 -.563E+01 -.383E-03 -.153E-01 -.156E-02
0.196E+03 -.700E+03 -.192E+03 -.209E+03 0.706E+03 0.204E+03 0.123E+02 -.564E+01 -.114E+02 -.234E-01 -.333E-02 0.234E-01
-.208E+03 -.681E+03 0.209E+03 0.220E+03 0.683E+03 -.221E+03 -.125E+02 -.283E+01 0.115E+02 0.228E-01 -.740E-03 -.218E-01
-----------------------------------------------------------------------------------------------
-.747E+02 -.308E+00 0.102E+00 -.568E-13 -.341E-12 0.284E-12 0.746E+02 0.409E+00 -.128E+00 0.695E-03 -.153E+00 0.366E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49693 7.76655 0.68725 0.001415 -0.001462 0.004300
6.49867 9.75122 4.81976 -0.000106 0.002568 0.001542
0.74854 7.76720 2.09391 0.000406 -0.000029 -0.003436
0.75078 9.69771 3.44719 0.000702 0.004655 -0.000325
6.54042 13.69319 4.71212 -0.002176 -0.004399 -0.000653
0.79240 13.60376 3.34699 -0.004374 0.010379 -0.006933
6.50772 11.59831 0.70439 0.009431 0.018463 -0.006893
6.46947 5.79596 4.78958 -0.000291 -0.001802 0.002775
0.75963 11.60322 2.09261 -0.000504 0.007060 0.002560
0.72235 5.77960 3.40566 0.001504 -0.001849 -0.003497
2.64830 16.64733 5.64817 0.086783 0.049672 -0.086996
6.49611 7.78294 6.11472 -0.000639 0.001416 0.001523
6.50648 9.70048 10.17590 -0.000183 0.001391 -0.000748
0.74944 7.78466 7.51143 0.001712 0.002285 -0.002868
0.75805 9.75745 8.80038 0.000420 0.007760 0.001002
6.50768 13.59380 10.28264 0.032666 0.017788 -0.006882
0.75260 13.69458 8.91292 0.006662 -0.219802 0.127225
6.51154 11.74830 6.10057 0.001797 0.000370 0.018337
6.46903 5.77700 10.21656 0.001209 -0.001183 0.003100
0.75582 11.75261 7.51348 0.002966 0.002616 -0.004723
0.72178 5.79641 8.83250 0.001203 -0.002372 -0.003066
2.66376 7.76533 0.68739 0.000889 -0.000044 0.004037
2.66972 9.74641 4.81610 -0.001858 0.013733 0.006088
4.58040 7.76379 2.09158 -0.000416 -0.000047 -0.002183
4.58609 9.69373 3.44367 -0.002409 0.005313 -0.000923
2.72512 13.65644 4.69672 -0.009212 -0.084256 -0.050601
4.63744 13.59779 3.33077 0.010948 -0.001931 -0.016002
2.67242 11.59575 0.71027 -0.002182 0.003145 0.002502
2.63911 5.79358 4.78909 0.000466 -0.000286 0.002277
4.59444 11.59710 2.08603 0.002021 0.006312 -0.005676
4.55439 5.77653 3.40321 0.000762 -0.000701 -0.000907
2.66567 7.78001 6.11492 0.004841 0.008020 0.000259
2.67018 9.70032 10.17865 0.000794 -0.001087 -0.001245
4.58114 7.78499 7.51327 0.000383 0.002092 -0.001502
4.58828 9.75593 8.80633 -0.001157 -0.001014 0.003385
2.66121 13.58819 10.29430 -0.008934 -0.005501 0.017515
4.57204 13.65165 8.93421 0.008093 -0.039279 0.031555
2.67540 11.73602 6.10953 -0.002227 0.002659 0.014348
2.63636 5.77585 10.21747 0.000660 -0.001687 0.002651
4.59498 11.74269 7.50789 -0.005282 -0.014721 -0.019072
4.55262 5.79617 8.83396 0.001930 -0.002013 -0.002188
4.63106 16.66841 8.02972 -0.047427 -0.027597 -0.007508
2.79122 15.03041 5.61275 -0.045552 -0.050209 0.040274
0.85422 14.93043 2.30762 -0.004643 0.000498 0.004666
2.55469 4.49874 5.86938 0.002112 0.000952 -0.001682
0.63751 4.47146 2.34114 0.002095 -0.000222 0.001313
2.76561 14.90634 0.49919 -0.004109 0.002403 0.000690
0.86795 15.09412 8.04523 -0.559994 0.666416 -0.137916
2.55296 4.46839 0.44543 0.002039 -0.000374 -0.001976
0.63901 4.50462 7.74842 0.001871 -0.002065 0.000527
6.45704 15.08867 5.60576 0.014891 0.010549 0.006920
4.70221 14.91139 2.28041 -0.002178 0.003613 0.005937
6.38600 4.50261 5.87160 0.001269 -0.001009 -0.002224
4.47047 4.46752 2.33974 0.001094 0.000118 0.002184
6.60598 14.92039 0.48135 -0.010187 0.004682 -0.007626
4.53128 15.04604 8.04865 0.017394 0.006482 -0.005487
6.38642 4.47012 0.44524 0.001598 -0.000354 -0.002442
4.46999 4.50521 7.74900 0.001907 -0.001133 0.001277
0.08967 15.02032 1.65355 0.002847 -0.007698 0.010164
7.14682 4.41992 6.52388 0.002241 0.000234 -0.001196
1.39631 4.38372 1.68911 0.001430 0.001104 -0.000953
2.00192 15.02186 1.14929 0.006632 -0.000430 -0.000439
0.11902 15.74764 8.01725 0.500006 -0.461070 0.032448
7.14434 4.38530 1.09901 0.001441 0.001439 -0.001835
1.40022 4.42023 7.09711 0.001954 0.000095 -0.000320
7.20261 15.72361 5.61910 -0.021641 -0.010020 -0.021373
3.92693 15.01396 1.63970 -0.000133 -0.002002 0.011185
3.31487 4.41587 6.52213 0.002907 0.002038 -0.000918
5.22854 4.38117 1.68654 0.001479 0.002534 0.001487
5.83936 15.02234 1.13446 -0.002058 0.004508 0.003141
3.31193 4.38157 1.09754 0.001019 0.001819 -0.000447
5.23132 4.42220 7.09745 0.002251 -0.000040 0.000287
3.51176 18.36000 6.93702 -0.019156 0.139564 0.005546
3.60149 17.32903 6.86295 0.015757 -0.150362 0.079342
6.19341 17.02477 7.81798 -0.024765 -0.011049 0.007555
3.00100 17.22173 4.19813 -0.040592 0.009616 0.068021
4.30569 17.25000 9.48226 0.022189 -0.003297 -0.037904
1.07751 16.98634 5.82656 0.000550 -0.009279 -0.045489
3.23845 20.09278 7.22818 -0.039713 0.018115 0.032822
4.42875 20.14673 6.13087 0.074460 0.079195 -0.057715
-----------------------------------------------------------------------------------
total drift: -0.030363 -0.051010 -0.022717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4113395466 eV
energy without entropy= -444.3907411520 energy(sigma->0) = -444.40447342
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.927 0.150 1.786
7 0.725 0.939 0.059 1.723
8 0.706 0.916 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.485 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.060 1.707
16 0.709 0.928 0.151 1.788
17 0.705 0.928 0.166 1.798
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.166 1.788
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.930 0.152 1.791
37 0.704 0.919 0.166 1.789
38 0.724 0.920 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.953 0.484 2.064
43 1.236 2.977 0.005 4.218
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.245 2.935 0.010 4.190
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.143 0.005 0.000 0.148
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.151
74 0.959 2.265 0.008 3.232
75 1.472 3.753 0.005 5.230
76 1.474 3.749 0.006 5.229
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.557 0.004 5.064
80 1.505 3.545 0.004 5.055
--------------------------------------------------
tot 61.82 110.39 5.01 177.21
total amount of memory used by VASP MPI-rank0 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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): 813.995
User time (sec): 812.295
System time (sec): 1.700
Elapsed time (sec): 814.233
Maximum memory used (kb): 1600568.
Average memory used (kb): N/A
Minor page faults: 181930
Major page faults: 0
Voluntary context switches: 9603