./iterations/neb0_image04_iter70_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:51:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.336 0.658 0.521- 76 1.58 78 1.62 43 1.64 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.39
27 0.607 0.538 0.309- 52 1.68 5 2.36 30 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.599 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.605 0.660 0.738- 77 1.59 75 1.59 56 1.64 74 1.71
43 0.354 0.594 0.520- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.123 0.599 0.753- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.528- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.026 0.622 0.737- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.937 0.623 0.517- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.433 0.746 0.655- 79 1.02
74 0.472 0.686 0.627- 11 1.70 42 1.71
75 0.806 0.675 0.719- 42 1.59
76 0.366 0.679 0.385- 11 1.58
77 0.557 0.680 0.873- 42 1.59
78 0.132 0.669 0.547- 11 1.62
79 0.418 0.785 0.674- 73 1.02
80 0.585 0.740 0.524-
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)
0.848405600 0.307260810 0.063030940
0.848545870 0.385310370 0.444904230
0.098414270 0.307091650 0.193225600
0.098293310 0.383373570 0.318102480
0.856210530 0.541005760 0.436824360
0.103095180 0.537328190 0.307114760
0.850025940 0.458836720 0.064514140
0.845267080 0.229288840 0.442169100
0.099236530 0.458350810 0.192474820
0.095172250 0.228551640 0.314034500
0.336383220 0.658234860 0.521057870
0.848942860 0.307723480 0.564580300
0.849371980 0.383909810 0.938948880
0.099037810 0.308268140 0.693745640
0.099274930 0.386388000 0.812231380
0.851136650 0.537873780 0.949320070
0.101735520 0.541619030 0.824686030
0.849926880 0.464036070 0.562752780
0.845188620 0.228489400 0.942566390
0.098900100 0.465140530 0.693447410
0.095312240 0.229438480 0.814709180
0.348314510 0.307007400 0.063044820
0.348855470 0.385278900 0.444250870
0.598287060 0.307228160 0.193277760
0.599123200 0.383611570 0.317871750
0.353711230 0.539857630 0.434063430
0.606541920 0.538237040 0.308744320
0.350866230 0.458010880 0.067054090
0.345213020 0.229276640 0.442003450
0.601994870 0.458924820 0.193438780
0.595225590 0.228612010 0.314035900
0.348636690 0.307758360 0.564157680
0.349078770 0.383617460 0.939293640
0.598600040 0.307917390 0.693379650
0.599224170 0.385803660 0.812412950
0.350878340 0.536759020 0.952152090
0.598620500 0.540175270 0.823789070
0.348968670 0.463680760 0.563477770
0.345110020 0.228387290 0.942688190
0.599659760 0.464221170 0.692671530
0.595059590 0.229248540 0.814739430
0.604981800 0.660006010 0.738383260
0.353568510 0.593735500 0.519779030
0.110736590 0.589746550 0.211878600
0.334141280 0.178053260 0.541185770
0.083879160 0.176899180 0.216018920
0.362952050 0.588910470 0.047776910
0.123382160 0.598702400 0.752524160
0.334002720 0.176868590 0.041057030
0.084197140 0.178559840 0.714573140
0.854309480 0.593537500 0.527521790
0.614418340 0.590033640 0.211984260
0.834048420 0.178073800 0.541383260
0.584169330 0.176955510 0.215998340
0.861801520 0.590160650 0.044742890
0.592853210 0.595401410 0.742613790
0.834055700 0.176948710 0.040931490
0.584142920 0.178313640 0.714750920
0.011102210 0.593514580 0.151426290
0.933285130 0.174672100 0.601523630
0.182846580 0.173257420 0.155889060
0.262137270 0.593913520 0.106520600
0.025864270 0.622485750 0.737160620
0.932992390 0.173344760 0.101124110
0.183576280 0.174930660 0.654623420
0.937410010 0.622656370 0.517271240
0.513140610 0.594079750 0.152858900
0.433391740 0.174478810 0.601223900
0.683081440 0.173392440 0.155778730
0.761638640 0.594236780 0.104760600
0.432988640 0.173335290 0.101222280
0.683475080 0.174814030 0.654703990
0.433002540 0.746131130 0.655494200
0.472382850 0.685775370 0.626571240
0.805502170 0.674639180 0.719120080
0.365516590 0.678663390 0.384804200
0.556987570 0.679826390 0.873267530
0.131897750 0.668797000 0.547394560
0.417586900 0.785223480 0.673871180
0.584748580 0.740225560 0.523549460
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)
0.84840560 0.30726081 0.06303094
0.84854587 0.38531037 0.44490423
0.09841427 0.30709165 0.19322560
0.09829331 0.38337357 0.31810248
0.85621053 0.54100576 0.43682436
0.10309518 0.53732819 0.30711476
0.85002594 0.45883672 0.06451414
0.84526708 0.22928884 0.44216910
0.09923653 0.45835081 0.19247482
0.09517225 0.22855164 0.31403450
0.33638322 0.65823486 0.52105787
0.84894286 0.30772348 0.56458030
0.84937198 0.38390981 0.93894888
0.09903781 0.30826814 0.69374564
0.09927493 0.38638800 0.81223138
0.85113665 0.53787378 0.94932007
0.10173552 0.54161903 0.82468603
0.84992688 0.46403607 0.56275278
0.84518862 0.22848940 0.94256639
0.09890010 0.46514053 0.69344741
0.09531224 0.22943848 0.81470918
0.34831451 0.30700740 0.06304482
0.34885547 0.38527890 0.44425087
0.59828706 0.30722816 0.19327776
0.59912320 0.38361157 0.31787175
0.35371123 0.53985763 0.43406343
0.60654192 0.53823704 0.30874432
0.35086623 0.45801088 0.06705409
0.34521302 0.22927664 0.44200345
0.60199487 0.45892482 0.19343878
0.59522559 0.22861201 0.31403590
0.34863669 0.30775836 0.56415768
0.34907877 0.38361746 0.93929364
0.59860004 0.30791739 0.69337965
0.59922417 0.38580366 0.81241295
0.35087834 0.53675902 0.95215209
0.59862050 0.54017527 0.82378907
0.34896867 0.46368076 0.56347777
0.34511002 0.22838729 0.94268819
0.59965976 0.46422117 0.69267153
0.59505959 0.22924854 0.81473943
0.60498180 0.66000601 0.73838326
0.35356851 0.59373550 0.51977903
0.11073659 0.58974655 0.21187860
0.33414128 0.17805326 0.54118577
0.08387916 0.17689918 0.21601892
0.36295205 0.58891047 0.04777691
0.12338216 0.59870240 0.75252416
0.33400272 0.17686859 0.04105703
0.08419714 0.17855984 0.71457314
0.85430948 0.59353750 0.52752179
0.61441834 0.59003364 0.21198426
0.83404842 0.17807380 0.54138326
0.58416933 0.17695551 0.21599834
0.86180152 0.59016065 0.04474289
0.59285321 0.59540141 0.74261379
0.83405570 0.17694871 0.04093149
0.58414292 0.17831364 0.71475092
0.01110221 0.59351458 0.15142629
0.93328513 0.17467210 0.60152363
0.18284658 0.17325742 0.15588906
0.26213727 0.59391352 0.10652060
0.02586427 0.62248575 0.73716062
0.93299239 0.17334476 0.10112411
0.18357628 0.17493066 0.65462342
0.93741001 0.62265637 0.51727124
0.51314061 0.59407975 0.15285890
0.43339174 0.17447881 0.60122390
0.68308144 0.17339244 0.15577873
0.76163864 0.59423678 0.10476060
0.43298864 0.17333529 0.10122228
0.68347508 0.17481403 0.65470399
0.43300254 0.74613113 0.65549420
0.47238285 0.68577537 0.62657124
0.80550217 0.67463918 0.71912008
0.36551659 0.67866339 0.38480420
0.55698757 0.67982639 0.87326753
0.13189775 0.66879700 0.54739456
0.41758690 0.78522348 0.67387118
0.58474858 0.74022556 0.52354946
position of ions in cartesian coordinates (Angst):
6.50141695 7.78174873 0.68308268
6.50249186 9.75844749 4.82154282
0.75415839 7.77746455 2.09403607
0.75323146 9.70939571 3.44735928
6.56122691 13.70162008 4.73397916
0.79002867 13.60848121 3.32828250
6.51383378 11.62059054 0.69915651
6.47736616 5.80701502 4.79190150
0.76045945 11.60828428 2.08589967
0.72931447 5.78834454 3.40327353
2.57773825 16.67058771 5.64683961
6.50553403 7.79346640 6.11850350
6.50882242 9.72297663 10.17563314
0.75893664 7.80726057 7.51830187
0.76075372 9.78573977 8.80236265
6.52234526 13.62229893 10.28802842
0.77960946 13.71715188 8.93733693
6.51307467 11.75227032 6.09869819
6.47676491 5.78676824 10.21483704
0.75788136 11.78024209 7.51506988
0.73038723 5.81080483 8.82921521
2.66916892 7.77533081 0.68323311
2.67331435 9.75765048 4.81446218
4.58473357 7.78092183 2.09460134
4.59114099 9.71542334 3.44485880
2.71052453 13.67254231 4.70405825
4.64799139 13.63149892 3.34594247
2.68872301 11.59967515 0.72668261
2.64540189 5.80670604 4.79010631
4.61314689 11.62282178 2.09634635
4.56127322 5.78987349 3.40328870
2.67163782 7.79434978 6.11392346
2.67502552 9.71557252 10.17936939
4.58713197 7.79837740 7.51433555
4.59191474 9.77094065 8.80433037
2.68881581 13.59406629 10.31871976
4.58728875 13.68058692 8.92761634
2.67418182 11.74327166 6.10655510
2.64461259 5.78418218 10.21615701
4.59525271 11.75695820 7.50666147
4.56000114 5.80599437 8.82954304
4.63603603 16.71544421 8.00205137
2.70943085 15.03706402 5.63298049
0.84858556 14.93603907 2.29618348
2.56055804 4.50941247 5.86497090
0.64277439 4.48018401 2.34105320
2.78133785 14.91486435 0.51777080
0.94548983 15.16285672 8.15529998
2.55949624 4.47940928 0.44494571
0.64521110 4.52224222 7.74401491
6.54665898 15.03204943 5.71689079
4.70834918 14.94330997 2.29732854
6.39139645 4.50993267 5.86711115
4.47654799 4.48161064 2.34083017
6.60407123 14.94652665 0.48489033
4.54309343 15.07925519 8.04789872
6.39145223 4.48143842 0.44358520
4.47634561 4.51600691 7.74594156
0.08507735 15.03146896 1.64104608
7.15185728 4.42378054 6.51886797
1.40117163 4.38795207 1.68941027
2.00878411 15.04157259 1.15439144
0.19820049 15.76519860 7.98880130
7.14961398 4.39016406 1.09590827
1.40676339 4.43032888 7.09432420
7.18346665 15.76951976 5.60580292
3.93224781 15.04578256 1.65657164
3.32112424 4.41888524 6.51561972
5.23452138 4.39137161 1.68821460
5.83651306 15.04975954 1.13531786
3.31803525 4.38992422 1.09697217
5.23753789 4.42737509 7.09519736
3.31814176 18.89666622 7.10376107
3.61991702 17.36808418 6.79031544
6.17264368 17.08604680 7.79329128
2.80099018 17.18796475 4.17022316
4.26825145 17.21741912 9.46382727
1.01074565 16.93808658 5.93225717
3.20001017 19.88672690 7.30291718
4.48098684 18.74710058 5.67384162
--------------------------------------------------------------------------------------------------------
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 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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 2348
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091124E+04 (-0.1160964E+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 = 22814.29548311
-Hartree energ DENC = -36994.90410011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71932458
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00300412
eigenvalues EBANDS = -538.07675361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.12431097 eV
energy without entropy = 2091.12130685 energy(sigma->0) = 2091.12330959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2231613E+04 (-0.2142645E+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 = 22814.29548311
-Hartree energ DENC = -36994.90410011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71932458
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00866117
eigenvalues EBANDS = -2769.67793672
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.48853743 eV
energy without entropy = -140.47987626 energy(sigma->0) = -140.48565037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3241605E+03 (-0.3199536E+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 = 22814.29548311
-Hartree energ DENC = -36994.90410011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71932458
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03040389
eigenvalues EBANDS = -3093.81667953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.64902297 eV
energy without entropy = -464.61861908 energy(sigma->0) = -464.63888834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1269419E+02 (-0.1264543E+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 = 22814.29548311
-Hartree energ DENC = -36994.90410011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71932458
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02977871
eigenvalues EBANDS = -3106.51149039
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.34320864 eV
energy without entropy = -477.31342993 energy(sigma->0) = -477.33328240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4429356E+00 (-0.4427027E+00)
number of electron 325.9999819 magnetization
augmentation part 12.2511116 magnetization
Broyden mixing:
rms(total) = 0.43042E+01 rms(broyden)= 0.43010E+01
rms(prec ) = 0.45024E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -36994.90410011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71932458
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02975623
eigenvalues EBANDS = -3106.95444843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.78614419 eV
energy without entropy = -477.75638797 energy(sigma->0) = -477.77622545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2873370E+02 (-0.1489944E+02)
number of electron 325.9999903 magnetization
augmentation part 8.4525431 magnetization
Broyden mixing:
rms(total) = 0.37276E+01 rms(broyden)= 0.37255E+01
rms(prec ) = 0.40179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37395.56873831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38484122
PAW double counting = 19934.77043694 -19266.01429433
entropy T*S EENTRO = 0.00199603
eigenvalues EBANDS = -2697.80404622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.05244736 eV
energy without entropy = -449.05444339 energy(sigma->0) = -449.05311270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3957407E+01 (-0.2261374E+02)
number of electron 325.9999826 magnetization
augmentation part 9.4307256 magnetization
Broyden mixing:
rms(total) = 0.20385E+01 rms(broyden)= 0.20359E+01
rms(prec ) = 0.21629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7906
1.1673 0.4139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37420.53531849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32962297
PAW double counting = 24105.97685715 -23435.94690542
entropy T*S EENTRO = -0.01877752
eigenvalues EBANDS = -2677.99269048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.00985446 eV
energy without entropy = -452.99107695 energy(sigma->0) = -453.00359529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6093377E+01 (-0.9270039E+00)
number of electron 325.9999831 magnetization
augmentation part 9.4380082 magnetization
Broyden mixing:
rms(total) = 0.12408E+01 rms(broyden)= 0.12405E+01
rms(prec ) = 0.13228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
0.4623 0.9914 1.9375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37465.80564885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66559727
PAW double counting = 29378.99766375 -28709.51619472
entropy T*S EENTRO = -0.06146763
eigenvalues EBANDS = -2630.37378497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.91647783 eV
energy without entropy = -446.85501020 energy(sigma->0) = -446.89598862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1081535E+01 (-0.1991721E+01)
number of electron 325.9999867 magnetization
augmentation part 8.8864223 magnetization
Broyden mixing:
rms(total) = 0.11224E+01 rms(broyden)= 0.11165E+01
rms(prec ) = 0.11728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
1.9276 1.0185 0.4049 0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37491.69646616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78769416
PAW double counting = 34574.84903480 -33906.41978273
entropy T*S EENTRO = 0.00341336
eigenvalues EBANDS = -2607.53619320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.83494245 eV
energy without entropy = -445.83835581 energy(sigma->0) = -445.83608023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7863424E+00 (-0.3063072E+00)
number of electron 325.9999864 magnetization
augmentation part 8.9918255 magnetization
Broyden mixing:
rms(total) = 0.85243E+00 rms(broyden)= 0.85234E+00
rms(prec ) = 0.89812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0369
1.4226 1.4226 1.2260 0.4923 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37495.98707217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.07033407
PAW double counting = 34958.14612579 -34289.37574397
entropy T*S EENTRO = 0.02096186
eigenvalues EBANDS = -2603.10056298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04860007 eV
energy without entropy = -445.06956193 energy(sigma->0) = -445.05558736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2496534E+00 (-0.1177731E+01)
number of electron 325.9999835 magnetization
augmentation part 9.5168785 magnetization
Broyden mixing:
rms(total) = 0.84827E+00 rms(broyden)= 0.84098E+00
rms(prec ) = 0.96269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9470
2.1186 0.8126 0.8126 0.8195 0.4622 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37503.27084441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.97159233
PAW double counting = 34254.84980834 -33585.54248534
entropy T*S EENTRO = -0.00287391
eigenvalues EBANDS = -2596.48080782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29825349 eV
energy without entropy = -445.29537958 energy(sigma->0) = -445.29729552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.6405742E+00 (-0.1280265E+00)
number of electron 325.9999854 magnetization
augmentation part 9.0768052 magnetization
Broyden mixing:
rms(total) = 0.43413E+00 rms(broyden)= 0.42808E+00
rms(prec ) = 0.47052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9539
2.2164 1.1151 1.1151 0.7067 0.7067 0.4969 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37504.21105058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97080275
PAW double counting = 35113.74741203 -34444.58837397
entropy T*S EENTRO = 0.00851043
eigenvalues EBANDS = -2595.76233732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65767934 eV
energy without entropy = -444.66618978 energy(sigma->0) = -444.66051615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1760229E+00 (-0.5542968E-01)
number of electron 325.9999852 magnetization
augmentation part 9.1257087 magnetization
Broyden mixing:
rms(total) = 0.15334E+00 rms(broyden)= 0.15330E+00
rms(prec ) = 0.16466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
2.0708 2.0708 0.8817 0.8817 0.6476 0.6476 0.5081 0.3534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37505.84696227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33647918
PAW double counting = 35164.54107872 -34495.20374852
entropy T*S EENTRO = -0.01941856
eigenvalues EBANDS = -2594.46644228
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48165642 eV
energy without entropy = -444.46223786 energy(sigma->0) = -444.47518357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1460742E-01 (-0.1307023E-01)
number of electron 325.9999852 magnetization
augmentation part 9.1693586 magnetization
Broyden mixing:
rms(total) = 0.58161E-01 rms(broyden)= 0.57956E-01
rms(prec ) = 0.62576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0452
2.2981 2.2981 0.9522 0.8424 0.8424 0.6600 0.6600 0.5027 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37502.31566837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25966570
PAW double counting = 34940.72442217 -34271.25624873
entropy T*S EENTRO = -0.01812710
eigenvalues EBANDS = -2598.03844998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46704900 eV
energy without entropy = -444.44892190 energy(sigma->0) = -444.46100663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1211921E-01 (-0.4270182E-02)
number of electron 325.9999849 magnetization
augmentation part 9.2164895 magnetization
Broyden mixing:
rms(total) = 0.11021E+00 rms(broyden)= 0.10981E+00
rms(prec ) = 0.12409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
2.3285 2.3285 1.1752 0.8635 0.8635 0.7290 0.6194 0.6194 0.5128 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37500.97280881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29046445
PAW double counting = 34834.98927906 -34165.46633519
entropy T*S EENTRO = -0.02462384
eigenvalues EBANDS = -2599.47250120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47916821 eV
energy without entropy = -444.45454437 energy(sigma->0) = -444.47096026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.9663697E-02 (-0.1561336E-02)
number of electron 325.9999851 magnetization
augmentation part 9.1920705 magnetization
Broyden mixing:
rms(total) = 0.45176E-01 rms(broyden)= 0.44641E-01
rms(prec ) = 0.50484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0429
2.3551 1.6578 1.6578 1.1223 1.1223 0.6252 0.6252 0.7280 0.7280 0.5034
0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37499.37661908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32862004
PAW double counting = 34808.67298559 -34139.14364867
entropy T*S EENTRO = -0.00296534
eigenvalues EBANDS = -2601.12523437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46950451 eV
energy without entropy = -444.46653917 energy(sigma->0) = -444.46851607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.7017044E-02 (-0.2036844E-02)
number of electron 325.9999850 magnetization
augmentation part 9.1735814 magnetization
Broyden mixing:
rms(total) = 0.16019E+00 rms(broyden)= 0.15941E+00
rms(prec ) = 0.16925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9854
2.3246 2.3246 1.6440 0.9341 0.9341 0.8745 0.6208 0.6208 0.4986 0.5525
0.3466 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37498.53381270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39477947
PAW double counting = 34831.43712246 -34161.91369068
entropy T*S EENTRO = -0.03940699
eigenvalues EBANDS = -2601.99887044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47652156 eV
energy without entropy = -444.43711457 energy(sigma->0) = -444.46338589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1303285E-01 (-0.1394427E-02)
number of electron 325.9999851 magnetization
augmentation part 9.1790143 magnetization
Broyden mixing:
rms(total) = 0.31840E-01 rms(broyden)= 0.29929E-01
rms(prec ) = 0.32895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
2.3572 2.3572 2.2377 0.8942 0.8942 0.8644 0.6259 0.6259 0.7040 0.7040
0.5110 0.3483 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37497.59655551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36901013
PAW double counting = 34803.74612707 -34134.20300547
entropy T*S EENTRO = -0.01116945
eigenvalues EBANDS = -2602.94525279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46348871 eV
energy without entropy = -444.45231926 energy(sigma->0) = -444.45976556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.8377902E-02 (-0.4849263E-03)
number of electron 325.9999852 magnetization
augmentation part 9.1751047 magnetization
Broyden mixing:
rms(total) = 0.11882E-01 rms(broyden)= 0.11313E-01
rms(prec ) = 0.14152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
2.6645 2.3849 2.3849 1.0169 1.0169 0.7990 0.7990 0.6216 0.6216 0.7561
0.6404 0.5079 0.3477 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37496.13445436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37041165
PAW double counting = 34806.25988121 -34136.71629994
entropy T*S EENTRO = -0.00780202
eigenvalues EBANDS = -2604.42096048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47186661 eV
energy without entropy = -444.46406460 energy(sigma->0) = -444.46926594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2883067E-02 (-0.6408670E-04)
number of electron 325.9999851 magnetization
augmentation part 9.1769691 magnetization
Broyden mixing:
rms(total) = 0.17347E-01 rms(broyden)= 0.17316E-01
rms(prec ) = 0.19011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
2.6793 2.3945 2.3945 1.1488 1.1488 0.8801 0.8801 0.8714 0.8714 0.6226
0.6226 0.6036 0.5108 0.3479 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37495.53303484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38250711
PAW double counting = 34815.93911483 -34146.40257087
entropy T*S EENTRO = -0.01181089
eigenvalues EBANDS = -2605.02631234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47474968 eV
energy without entropy = -444.46293879 energy(sigma->0) = -444.47081272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2173821E-02 (-0.7013584E-04)
number of electron 325.9999851 magnetization
augmentation part 9.1792814 magnetization
Broyden mixing:
rms(total) = 0.48187E-02 rms(broyden)= 0.44902E-02
rms(prec ) = 0.65974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
3.3467 2.5204 2.5204 2.0679 1.0850 1.0850 0.8359 0.8359 0.8558 0.8558
0.6242 0.6242 0.5957 0.5105 0.3478 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37494.76309519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38156003
PAW double counting = 34821.13784496 -34151.60465426
entropy T*S EENTRO = -0.00757151
eigenvalues EBANDS = -2605.79836485
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47692350 eV
energy without entropy = -444.46935199 energy(sigma->0) = -444.47439967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3681948E-02 (-0.1302203E-03)
number of electron 325.9999851 magnetization
augmentation part 9.1823364 magnetization
Broyden mixing:
rms(total) = 0.11425E-01 rms(broyden)= 0.11391E-01
rms(prec ) = 0.12515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
4.2155 2.5910 2.2308 2.2308 1.1895 1.1895 0.9766 0.9766 0.8185 0.8185
0.8033 0.6241 0.6241 0.6020 0.5103 0.3478 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37493.33282891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37650879
PAW double counting = 34823.70274255 -34154.17083050
entropy T*S EENTRO = -0.00686670
eigenvalues EBANDS = -2607.22668800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48060545 eV
energy without entropy = -444.47373875 energy(sigma->0) = -444.47831655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6894489E-03 (-0.4516784E-04)
number of electron 325.9999852 magnetization
augmentation part 9.1785282 magnetization
Broyden mixing:
rms(total) = 0.69562E-02 rms(broyden)= 0.69187E-02
rms(prec ) = 0.74608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
4.7997 2.6389 2.1172 2.1172 1.5638 1.1018 1.1018 0.9948 0.8322 0.8322
0.6237 0.6237 0.7779 0.3478 0.5105 0.6783 0.5854 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37492.75021762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37502210
PAW double counting = 34825.44910269 -34155.91733013
entropy T*S EENTRO = -0.00782826
eigenvalues EBANDS = -2607.80740100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48129490 eV
energy without entropy = -444.47346664 energy(sigma->0) = -444.47868548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3496677E-03 (-0.1333333E-04)
number of electron 325.9999851 magnetization
augmentation part 9.1793606 magnetization
Broyden mixing:
rms(total) = 0.25909E-02 rms(broyden)= 0.24658E-02
rms(prec ) = 0.27223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
5.3219 2.6208 2.5308 1.6827 1.6827 1.1643 1.1643 1.0441 1.0441 0.8369
0.8369 0.6239 0.6239 0.7640 0.7640 0.5105 0.5899 0.3478 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37492.60369420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37533039
PAW double counting = 34826.06703014 -34156.53556110
entropy T*S EENTRO = -0.00951644
eigenvalues EBANDS = -2607.95259067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48164457 eV
energy without entropy = -444.47212813 energy(sigma->0) = -444.47847242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.2886784E-03 (-0.5637761E-05)
number of electron 325.9999851 magnetization
augmentation part 9.1802596 magnetization
Broyden mixing:
rms(total) = 0.15934E-02 rms(broyden)= 0.15771E-02
rms(prec ) = 0.17803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
6.4456 3.0055 2.3077 2.3077 2.2357 1.0950 1.0950 0.8420 0.8420 0.9988
0.9988 0.6241 0.6241 0.8799 0.8135 0.8135 0.5105 0.5915 0.3478 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37492.50614062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37558521
PAW double counting = 34828.04697666 -34158.51570919
entropy T*S EENTRO = -0.00876279
eigenvalues EBANDS = -2608.05123984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48193324 eV
energy without entropy = -444.47317046 energy(sigma->0) = -444.47901232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.2061779E-03 (-0.2932554E-05)
number of electron 325.9999851 magnetization
augmentation part 9.1795552 magnetization
Broyden mixing:
rms(total) = 0.60918E-03 rms(broyden)= 0.60010E-03
rms(prec ) = 0.68239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
6.7766 3.1290 2.4709 2.4709 1.9010 1.1045 1.1045 0.9919 0.9919 1.0514
1.0514 0.8405 0.8405 0.6240 0.6240 0.7853 0.7853 0.5105 0.5911 0.3478
0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37492.32236018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37424114
PAW double counting = 34827.85697746 -34158.32577260
entropy T*S EENTRO = -0.00900993
eigenvalues EBANDS = -2608.23357262
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48213942 eV
energy without entropy = -444.47312949 energy(sigma->0) = -444.47913611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4869212E-04 (-0.3837581E-06)
number of electron 325.9999851 magnetization
augmentation part 9.1795651 magnetization
Broyden mixing:
rms(total) = 0.74671E-03 rms(broyden)= 0.74514E-03
rms(prec ) = 0.80085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
6.9954 3.3092 2.2204 2.2204 2.0024 2.0024 1.1130 1.1130 1.2127 1.0578
1.0578 0.8401 0.8401 0.6240 0.6240 0.7952 0.7952 0.8037 0.3478 0.5105
0.5916 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37492.27449190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37326182
PAW double counting = 34826.79484223 -34157.26345512
entropy T*S EENTRO = -0.00910881
eigenvalues EBANDS = -2608.28059365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48218811 eV
energy without entropy = -444.47307930 energy(sigma->0) = -444.47915184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3822984E-04 (-0.5674801E-06)
number of electron 325.9999851 magnetization
augmentation part 9.1797997 magnetization
Broyden mixing:
rms(total) = 0.78571E-03 rms(broyden)= 0.77465E-03
rms(prec ) = 0.83394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
7.3061 3.2833 2.5004 2.5004 2.2098 1.1822 1.1822 1.2375 1.2375 1.0359
1.0359 0.8389 0.8389 0.9555 0.9555 0.6240 0.6240 0.7958 0.7958 0.3478
0.5105 0.5914 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37492.23990334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37288618
PAW double counting = 34826.56780250 -34157.03667522
entropy T*S EENTRO = -0.00877297
eigenvalues EBANDS = -2608.31492081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48222634 eV
energy without entropy = -444.47345338 energy(sigma->0) = -444.47930202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1433265E-04 (-0.2749543E-06)
number of electron 325.9999851 magnetization
augmentation part 9.1795488 magnetization
Broyden mixing:
rms(total) = 0.41157E-03 rms(broyden)= 0.40321E-03
rms(prec ) = 0.44881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
7.3989 3.6760 2.7978 2.3572 1.9839 1.9839 1.3767 1.3767 1.0616 1.0616
1.0686 1.0686 0.8412 0.8412 0.6240 0.6240 0.3478 0.8981 0.8981 0.5105
0.7849 0.7849 0.5914 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37492.20908248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37339477
PAW double counting = 34826.43858878 -34156.90745475
entropy T*S EENTRO = -0.00901866
eigenvalues EBANDS = -2608.34602565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48224068 eV
energy without entropy = -444.47322201 energy(sigma->0) = -444.47923446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1278745E-04 (-0.2055227E-06)
number of electron 325.9999851 magnetization
augmentation part 9.1795355 magnetization
Broyden mixing:
rms(total) = 0.34288E-03 rms(broyden)= 0.34235E-03
rms(prec ) = 0.37229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
7.4728 3.9357 2.9555 2.2648 2.2648 2.0902 1.2203 1.2203 1.0730 1.0730
1.0530 1.0530 0.8429 0.8429 0.8901 0.8901 0.6240 0.6240 0.3478 0.5105
0.7927 0.7927 0.7953 0.5914 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37492.19088119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37383009
PAW double counting = 34826.54681805 -34157.01573165
entropy T*S EENTRO = -0.00903090
eigenvalues EBANDS = -2608.36461519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48225346 eV
energy without entropy = -444.47322257 energy(sigma->0) = -444.47924316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4364498E-05 (-0.6549614E-07)
number of electron 325.9999851 magnetization
augmentation part 9.1795355 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22814.29548311
-Hartree energ DENC = -37492.18151452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37374161
PAW double counting = 34826.53027981 -34156.99919878
entropy T*S EENTRO = -0.00894629
eigenvalues EBANDS = -2608.37397698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48225783 eV
energy without entropy = -444.47331154 energy(sigma->0) = -444.47927573
--------------------------------------------------------------------------------------------------------
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 -89.8191 2 -89.8572 3 -89.8149 4 -89.8323 5 -89.9618
6 -89.9718 7 -89.7084 8 -90.1550 9 -89.7003 10 -90.1464
11 -90.7239 12 -89.7915 13 -89.8350 14 -89.8018 15 -89.8758
16 -89.9722 17 -89.9452 18 -89.8038 19 -90.1489 20 -89.8132
21 -90.1564 22 -89.8126 23 -89.8734 24 -89.8163 25 -89.8263
26 -90.0843 27 -89.9550 28 -89.6730 29 -90.1569 30 -89.6898
31 -90.1478 32 -89.8003 33 -89.8317 34 -89.7999 35 -89.8782
36 -89.9103 37 -90.1038 38 -89.8285 39 -90.1435 40 -89.8464
41 -90.1555 42 -90.7396 43 -76.6769 44 -76.7751 45 -76.9319
46 -76.9361 47 -76.7094 48 -76.5220 49 -76.9341 50 -76.9351
51 -76.5163 52 -76.7246 53 -76.9278 54 -76.9356 55 -76.7808
56 -76.7261 57 -76.9383 58 -76.9294 59 -39.9714 60 -40.2378
61 -40.2696 62 -39.9280 63 -40.4434 64 -40.2687 65 -40.2409
66 -40.3490 67 -39.8856 68 -40.2449 69 -40.2677 70 -39.9388
71 -40.2676 72 -40.2358 73 -37.2095 74 -69.2945 75 -81.0386
76 -80.6513 77 -80.7211 78 -81.1509 79 -77.2502 80 -78.6087
E-fermi : -0.8345 XC(G=0): -5.5381 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4324 2.00000
2 -25.3801 2.00000
3 -24.7820 2.00000
4 -24.7625 2.00000
5 -21.7411 2.00000
6 -21.6718 2.00000
7 -21.6282 2.00000
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16 -20.8634 2.00000
17 -20.7671 2.00000
18 -20.7611 2.00000
19 -20.7031 2.00000
20 -20.6803 2.00000
21 -20.6421 2.00000
22 -20.4073 2.00000
23 -15.9183 2.00000
24 -12.3363 2.00000
25 -11.6538 2.00000
26 -11.3419 2.00000
27 -11.2613 2.00000
28 -10.9296 2.00000
29 -10.9113 2.00000
30 -10.7068 2.00000
31 -10.6210 2.00000
32 -10.4215 2.00000
33 -10.3905 2.00000
34 -10.2890 2.00000
35 -10.2797 2.00000
36 -10.1932 2.00000
37 -10.1687 2.00000
38 -10.0495 2.00000
39 -10.0265 2.00000
40 -10.0071 2.00000
41 -9.7214 2.00000
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48 -9.1226 2.00000
49 -9.0510 2.00000
50 -8.8802 2.00000
51 -8.8271 2.00000
52 -8.7017 2.00000
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55 -8.3430 2.00000
56 -8.1850 2.00000
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62 -7.6014 2.00000
63 -7.5728 2.00000
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65 -7.2616 2.00000
66 -7.1460 2.00000
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70 -6.9340 2.00000
71 -6.8907 2.00000
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73 -6.8000 2.00000
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75 -6.6686 2.00000
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78 -6.3318 2.00000
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80 -6.2296 2.00000
81 -6.0027 2.00000
82 -5.9376 2.00000
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84 -5.8106 2.00000
85 -5.7578 2.00000
86 -5.7043 2.00000
87 -5.6795 2.00000
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91 -5.4416 2.00000
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96 -5.0760 2.00000
97 -5.0059 2.00000
98 -4.9578 2.00000
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100 -4.9372 2.00000
101 -4.8963 2.00000
102 -4.7756 2.00000
103 -4.7548 2.00000
104 -4.6847 2.00000
105 -4.6644 2.00000
106 -4.6288 2.00000
107 -4.6010 2.00000
108 -4.5868 2.00000
109 -4.5763 2.00000
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111 -4.4901 2.00000
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115 -4.3517 2.00000
116 -4.2842 2.00000
117 -4.2250 2.00000
118 -4.1865 2.00000
119 -4.1136 2.00000
120 -4.1041 2.00000
121 -4.0695 2.00000
122 -4.0554 2.00000
123 -3.9642 2.00000
124 -3.7458 2.00000
125 -3.7110 2.00000
126 -3.7015 2.00000
127 -3.6846 2.00000
128 -3.5890 2.00000
129 -3.5191 2.00000
130 -3.4811 2.00000
131 -3.4680 2.00000
132 -3.4269 2.00000
133 -3.4205 2.00000
134 -3.1729 2.00000
135 -3.1310 2.00000
136 -2.6659 2.00000
137 -2.6344 2.00000
138 -2.6009 2.00000
139 -2.5414 2.00000
140 -2.4393 2.00000
141 -2.3908 2.00000
142 -2.3181 2.00000
143 -2.3102 2.00000
144 -2.3023 2.00000
145 -2.2808 2.00000
146 -2.2610 2.00000
147 -2.2188 2.00000
148 -2.2173 2.00000
149 -2.1924 2.00000
150 -2.1460 2.00000
151 -2.1032 2.00000
152 -2.0270 2.00000
153 -1.9384 2.00000
154 -1.9181 2.00000
155 -1.7893 2.00000
156 -1.7408 2.00000
157 -1.6258 2.00000
158 -1.5025 2.00002
159 -1.4126 2.00034
160 -1.1894 2.03084
161 -1.0184 2.02924
162 -0.9491 1.81517
163 -0.7735 0.50950
164 -0.6356 -0.04909
165 0.3307 -0.00000
166 0.6536 -0.00000
167 0.6603 -0.00000
168 0.7252 -0.00000
169 0.7263 -0.00000
170 0.7306 -0.00000
171 0.9091 -0.00000
172 0.9361 -0.00000
173 0.9742 -0.00000
174 1.0182 -0.00000
175 1.0721 -0.00000
176 1.2253 -0.00000
177 1.2428 -0.00000
178 1.3967 -0.00000
179 1.5757 -0.00000
180 1.6013 -0.00000
181 1.7228 -0.00000
182 1.7253 -0.00000
183 2.0880 -0.00000
184 2.1002 -0.00000
185 2.1617 -0.00000
186 2.2447 -0.00000
187 2.2539 -0.00000
188 2.2963 -0.00000
189 2.4288 -0.00000
190 2.4642 -0.00000
191 2.4824 -0.00000
192 2.5033 -0.00000
193 2.5310 -0.00000
194 2.5614 -0.00000
195 2.5712 -0.00000
196 2.8309 -0.00000
197 2.8344 -0.00000
198 2.8978 -0.00000
199 3.0076 -0.00000
200 3.1657 -0.00000
201 3.1862 -0.00000
202 3.1971 -0.00000
203 3.2168 -0.00000
204 3.2273 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4293 2.00000
2 -25.3820 2.00000
3 -24.7816 2.00000
4 -24.7619 2.00000
5 -21.7406 2.00000
6 -21.5151 2.00000
7 -21.5130 2.00000
8 -21.4816 2.00000
9 -21.4798 2.00000
10 -21.4094 2.00000
11 -21.3679 2.00000
12 -21.1470 2.00000
13 -20.8483 2.00000
14 -20.8231 2.00000
15 -20.8216 2.00000
16 -20.8055 2.00000
17 -20.7834 2.00000
18 -20.7810 2.00000
19 -20.7401 2.00000
20 -20.6810 2.00000
21 -20.5883 2.00000
22 -20.5454 2.00000
23 -15.9176 2.00000
24 -11.8068 2.00000
25 -11.8038 2.00000
26 -11.1826 2.00000
27 -11.1660 2.00000
28 -10.9750 2.00000
29 -10.9141 2.00000
30 -10.8017 2.00000
31 -10.7949 2.00000
32 -10.7420 2.00000
33 -10.6000 2.00000
34 -10.5292 2.00000
35 -10.4899 2.00000
36 -10.3446 2.00000
37 -10.2724 2.00000
38 -10.2628 2.00000
39 -10.2216 2.00000
40 -9.7856 2.00000
41 -9.7027 2.00000
42 -9.6565 2.00000
43 -9.5640 2.00000
44 -9.5266 2.00000
45 -9.4357 2.00000
46 -9.3584 2.00000
47 -9.3550 2.00000
48 -9.3292 2.00000
49 -9.2968 2.00000
50 -8.7580 2.00000
51 -8.6594 2.00000
52 -8.6310 2.00000
53 -8.4333 2.00000
54 -8.4296 2.00000
55 -8.3353 2.00000
56 -8.2565 2.00000
57 -8.1055 2.00000
58 -8.0180 2.00000
59 -7.7994 2.00000
60 -7.5289 2.00000
61 -7.5001 2.00000
62 -7.4818 2.00000
63 -7.4201 2.00000
64 -7.3530 2.00000
65 -7.3223 2.00000
66 -7.2708 2.00000
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69 -6.8433 2.00000
70 -6.8038 2.00000
71 -6.6576 2.00000
72 -6.6161 2.00000
73 -6.5005 2.00000
74 -6.3622 2.00000
75 -6.3055 2.00000
76 -6.0699 2.00000
77 -6.0301 2.00000
78 -5.9984 2.00000
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80 -5.9348 2.00000
81 -5.8963 2.00000
82 -5.8480 2.00000
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84 -5.7840 2.00000
85 -5.7090 2.00000
86 -5.6398 2.00000
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91 -5.3759 2.00000
92 -5.3303 2.00000
93 -5.3165 2.00000
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95 -5.1830 2.00000
96 -5.1558 2.00000
97 -5.1155 2.00000
98 -5.0427 2.00000
99 -5.0083 2.00000
100 -4.9671 2.00000
101 -4.9566 2.00000
102 -4.9432 2.00000
103 -4.8840 2.00000
104 -4.8676 2.00000
105 -4.8488 2.00000
106 -4.7328 2.00000
107 -4.6844 2.00000
108 -4.6627 2.00000
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110 -4.5633 2.00000
111 -4.4939 2.00000
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113 -4.4571 2.00000
114 -4.3772 2.00000
115 -4.3221 2.00000
116 -4.2971 2.00000
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118 -4.2407 2.00000
119 -4.1901 2.00000
120 -4.1564 2.00000
121 -4.0650 2.00000
122 -4.0287 2.00000
123 -3.9518 2.00000
124 -3.9288 2.00000
125 -3.8794 2.00000
126 -3.8289 2.00000
127 -3.8096 2.00000
128 -3.7893 2.00000
129 -3.6612 2.00000
130 -3.6206 2.00000
131 -3.4482 2.00000
132 -3.3938 2.00000
133 -3.3351 2.00000
134 -3.3165 2.00000
135 -3.2332 2.00000
136 -3.2280 2.00000
137 -3.0782 2.00000
138 -3.0638 2.00000
139 -3.0568 2.00000
140 -3.0054 2.00000
141 -2.8828 2.00000
142 -2.8532 2.00000
143 -2.6847 2.00000
144 -2.6451 2.00000
145 -2.6052 2.00000
146 -2.3952 2.00000
147 -2.3095 2.00000
148 -2.2996 2.00000
149 -2.2841 2.00000
150 -2.1959 2.00000
151 -2.1823 2.00000
152 -2.1500 2.00000
153 -2.1366 2.00000
154 -2.0134 2.00000
155 -2.0033 2.00000
156 -1.9100 2.00000
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158 -1.8411 2.00000
159 -1.8230 2.00000
160 -1.6874 2.00000
161 -1.6726 2.00000
162 -1.5009 2.00003
163 -1.0158 2.02496
164 -0.7781 0.54305
165 0.3984 -0.00000
166 0.4126 -0.00000
167 0.8716 -0.00000
168 0.8730 -0.00000
169 1.5705 -0.00000
170 1.5851 -0.00000
171 1.6355 -0.00000
172 1.6426 -0.00000
173 1.6579 -0.00000
174 1.6775 -0.00000
175 1.8070 -0.00000
176 1.8168 -0.00000
177 2.0062 -0.00000
178 2.0203 -0.00000
179 2.2185 -0.00000
180 2.2236 -0.00000
181 2.2723 -0.00000
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183 2.3881 -0.00000
184 2.3938 -0.00000
185 2.4054 -0.00000
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188 2.4408 -0.00000
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200 3.5240 -0.00000
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202 3.5480 -0.00000
203 3.6405 -0.00000
204 3.6956 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.4319 2.00000
2 -25.3795 2.00000
3 -24.7816 2.00000
4 -24.7623 2.00000
5 -21.7407 2.00000
6 -21.6555 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28825.28760-34258.46352 28247.40565 76.80142 -28.94937 -64.45494
Hartree 33224.45612-27958.98834 32226.64356 44.05011 -12.54723 -41.70550
E(xc) -1327.86854 -1329.18993 -1327.27493 0.02439 0.09531 -0.19533
Local -66305.18305 57960.26135-64712.03897 -123.37647 31.69761 98.13325
n-local 895.14033 910.62391 907.78729 1.82332 -3.46691 2.87227
augment -23.34481 -22.17822 -22.77478 -0.51185 1.57776 1.43287
Kinetic 4564.04817 4531.72832 4516.48198 -0.40514 13.48508 2.30315
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9075344 -21.6497803 -19.2135421 -1.5942186 1.8922400 -1.6142293
in kB -2.2148353 -16.4918759 -14.6360539 -1.2144075 1.4414275 -1.2296508
external PRESSURE = -11.1142550 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.487E+02 -.440E+03 -.188E+02 0.709E+02 0.461E+03 0.248E+02 -.221E+02 -.213E+02 -.601E+01 0.208E-04 0.992E-03 -.284E-04
0.259E+02 0.622E+03 0.502E+02 -.496E+02 -.643E+03 -.564E+02 0.237E+02 0.209E+02 0.623E+01 -.121E-05 0.307E-03 -.123E-03
0.261E+02 0.624E+03 -.499E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.650E+01 -.150E-04 -.367E-03 -.278E-03
-.444E+02 -.452E+03 0.755E+01 0.668E+02 0.473E+03 -.140E+02 -.224E+02 -.212E+02 0.642E+01 0.746E-04 0.634E-03 -.228E-03
0.433E+01 -.199E+03 -.181E+02 -.672E+01 0.194E+03 0.164E+01 0.236E+01 0.525E+01 0.165E+02 -.264E-03 0.121E-02 -.480E-03
0.261E+02 0.624E+03 0.505E+02 -.500E+02 -.644E+03 -.569E+02 0.239E+02 0.209E+02 0.642E+01 -.422E-05 -.345E-03 0.273E-03
0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.601E+01 0.381E-06 0.263E-03 0.130E-03
0.398E+02 -.851E+02 0.314E+02 -.449E+02 0.860E+02 -.359E+02 0.508E+01 -.890E+00 0.449E+01 0.113E-03 0.709E-04 0.754E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.835E+00 -.467E+01 -.910E-06 0.747E-04 -.834E-05
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.884E+00 0.470E+01 0.183E-04 -.451E-04 -.292E-04
0.424E+02 -.859E+02 -.279E+02 -.476E+02 0.870E+02 0.323E+02 0.519E+01 -.111E+01 -.440E+01 0.103E-03 0.656E-04 -.727E-04
0.487E+02 -.115E+03 -.879E+01 -.550E+02 0.121E+03 0.726E+01 0.618E+01 -.533E+01 0.152E+01 0.197E-03 -.184E-04 -.438E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.877E+00 -.470E+01 0.196E-04 -.441E-04 0.306E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.875E+00 0.465E+01 0.258E-04 0.688E-04 -.837E-05
-.325E+02 -.121E+03 0.285E+02 0.376E+02 0.128E+03 -.292E+02 -.511E+01 -.621E+01 0.708E+00 -.900E-04 0.837E-04 0.868E-04
0.375E+02 -.823E+02 0.299E+02 -.426E+02 0.833E+02 -.343E+02 0.514E+01 -.940E+00 0.437E+01 0.301E-04 0.968E-04 0.632E-05
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.354E+02 -.528E+01 0.868E+00 -.467E+01 0.753E-05 0.674E-04 -.135E-05
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.529E+01 0.870E+00 0.471E+01 -.317E-05 -.452E-04 -.158E-04
0.354E+02 -.847E+02 -.327E+02 -.405E+02 0.857E+02 0.371E+02 0.509E+01 -.941E+00 -.443E+01 0.128E-03 0.657E-04 -.129E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.864E+00 -.470E+01 0.105E-04 -.490E-04 0.236E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.852E+00 0.465E+01 0.547E-05 0.692E-04 0.428E-06
0.140E+02 -.587E+02 -.110E+02 -.136E+02 0.553E+02 0.102E+02 -.676E+00 0.560E+01 0.119E+01 0.230E-03 -.534E-03 -.332E-03
0.253E+02 -.470E+03 -.380E+02 -.289E+02 0.479E+03 0.416E+02 0.395E+01 -.869E+01 -.396E+01 0.679E-03 0.936E-03 -.948E-03
-.218E+03 -.754E+03 -.769E+02 0.262E+03 0.768E+03 0.700E+02 -.433E+02 -.143E+02 0.688E+01 -.672E-03 0.587E-03 -.945E-03
-.427E+01 -.758E+03 0.355E+03 0.122E+02 0.776E+03 -.401E+03 -.790E+01 -.183E+02 0.456E+02 0.365E-03 0.589E-03 0.152E-02
0.531E+02 -.781E+03 -.336E+03 -.647E+02 0.798E+03 0.381E+03 0.114E+02 -.165E+02 -.446E+02 -.123E-03 0.258E-04 -.115E-02
0.197E+03 -.745E+03 0.388E+02 -.238E+03 0.757E+03 -.303E+02 0.408E+02 -.113E+02 -.844E+01 0.775E-03 0.625E-03 0.346E-03
0.883E+02 -.854E+03 -.121E+03 -.922E+02 0.897E+03 0.128E+03 0.349E+01 -.433E+02 -.648E+01 0.560E-03 -.154E-02 -.118E-02
-.180E+03 -.842E+03 0.230E+03 0.185E+03 0.852E+03 -.235E+03 -.434E+01 -.109E+02 0.521E+01 -.140E-03 -.148E-02 0.651E-03
-----------------------------------------------------------------------------------------------
-.728E+02 0.443E+02 0.193E+02 0.284E-13 -.102E-11 0.568E-13 0.728E+02 -.442E+02 -.193E+02 0.324E-02 0.135E-01 -.230E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50142 7.78175 0.68308 -0.004654 -0.002153 0.016382
6.50249 9.75845 4.82154 0.003980 -0.015047 0.004591
0.75416 7.77746 2.09404 -0.007433 0.002233 -0.009600
0.75323 9.70940 3.44736 -0.009337 -0.024026 -0.013507
6.56123 13.70162 4.73398 -0.027707 -0.014178 -0.043490
0.79003 13.60848 3.32828 0.028486 0.016219 0.050652
6.51383 11.62059 0.69916 -0.013844 -0.000184 -0.009544
6.47737 5.80702 4.79190 0.001722 0.000668 -0.002412
0.76046 11.60828 2.08590 0.035381 0.024095 0.029985
0.72931 5.78834 3.40327 -0.002311 0.005785 -0.000223
2.57774 16.67059 5.64684 0.077752 -0.122860 -0.228189
6.50553 7.79347 6.11850 -0.002460 0.000012 -0.007221
6.50882 9.72298 10.17563 -0.008098 -0.049508 0.006971
0.75894 7.80726 7.51830 -0.008180 -0.015958 -0.014488
0.76075 9.78574 8.80236 0.009485 -0.002908 0.004201
6.52235 13.62230 10.28803 -0.007455 0.026505 -0.061369
0.77961 13.71715 8.93734 0.019920 -0.055160 0.004067
6.51307 11.75227 6.09870 0.005411 -0.003345 0.029401
6.47676 5.78677 10.21484 0.000222 0.020844 0.008490
0.75788 11.78024 7.51507 0.005260 0.042731 0.024938
0.73039 5.81080 8.82922 -0.002916 -0.009470 0.014316
2.66917 7.77533 0.68323 0.005374 0.010092 0.015164
2.67331 9.75765 4.81446 -0.002395 0.018641 0.002448
4.58473 7.78092 2.09460 0.008377 -0.000245 -0.016178
4.59114 9.71542 3.44486 0.011706 -0.036342 -0.006195
2.71052 13.67254 4.70406 0.026498 -0.015202 -0.015507
4.64799 13.63150 3.34594 -0.042213 0.015691 0.045113
2.68872 11.59968 0.72668 0.005741 0.032122 -0.051599
2.64540 5.80671 4.79011 0.003454 -0.008102 -0.007083
4.61315 11.62282 2.09635 -0.035282 0.024041 0.054023
4.56127 5.78987 3.40329 0.008472 0.013986 -0.004434
2.67164 7.79435 6.11392 0.003407 -0.005493 0.006084
2.67503 9.71557 10.17937 0.011010 -0.006499 0.016542
4.58713 7.79838 7.51434 0.008570 -0.000616 -0.001650
4.59191 9.77094 8.80433 -0.009116 0.004554 0.003768
2.68882 13.59407 10.31872 -0.017838 0.028949 -0.034446
4.58729 13.68059 8.92762 -0.049351 0.043308 -0.025287
2.67418 11.74327 6.10656 0.004053 0.057893 -0.001299
2.64461 5.78418 10.21616 0.003402 0.004674 0.005216
4.59525 11.75696 7.50666 0.000355 0.050390 0.003505
4.56000 5.80599 8.82954 0.006544 -0.006894 0.008035
4.63604 16.71544 8.00205 0.042736 -0.107361 -0.225495
2.70943 15.03706 5.63298 0.021161 -0.053696 -0.019468
0.84859 14.93604 2.29618 0.008574 -0.016781 0.021790
2.56056 4.50941 5.86497 0.000628 -0.002582 0.008382
0.64277 4.48018 2.34105 0.004797 0.002871 -0.000315
2.78134 14.91486 0.51777 0.020416 -0.020215 -0.025848
0.94549 15.16286 8.15530 0.120935 -0.034982 0.011752
2.55950 4.47941 0.44495 0.002571 -0.002159 0.000146
0.64521 4.52224 7.74401 0.000267 0.000140 -0.006747
6.54666 15.03205 5.71689 -0.015781 0.012618 -0.005673
4.70835 14.94331 2.29733 0.023641 -0.016563 0.010998
6.39140 4.50993 5.86711 0.003173 0.002025 0.005376
4.47655 4.48161 2.34083 0.003359 0.011356 0.000190
6.60407 14.94653 0.48489 -0.006780 -0.011103 -0.005723
4.54309 15.07926 8.04790 -0.036244 0.019235 -0.060941
6.39145 4.48144 0.44359 0.005384 0.013213 -0.003819
4.47635 4.51601 7.74594 0.000638 0.000136 -0.005139
0.08508 15.03147 1.64105 -0.013559 0.017379 -0.000210
7.15186 4.42378 6.51887 0.001699 -0.000986 -0.001531
1.40117 4.38795 1.68941 0.001362 0.001146 0.003803
2.00878 15.04157 1.15439 -0.004874 -0.004738 0.012457
0.19820 15.76520 7.98880 -0.147290 0.057530 -0.009678
7.14961 4.39016 1.09591 -0.001033 0.003045 -0.005939
1.40676 4.43033 7.09432 0.002442 0.002892 0.001525
7.18347 15.76952 5.60580 -0.030368 -0.018859 -0.021180
3.93225 15.04578 1.65657 -0.004174 -0.001594 0.015883
3.32112 4.41889 6.51562 0.001697 0.005310 -0.000956
5.23452 4.39137 1.68821 -0.002221 0.000060 0.005454
5.83651 15.04976 1.13532 -0.005508 0.023895 0.026232
3.31804 4.38992 1.09697 -0.001229 -0.000610 -0.004753
5.23754 4.42738 7.09520 0.001344 -0.000206 0.003470
3.31814 18.89667 7.10376 -0.303532 2.174970 0.419718
3.61992 17.36808 6.79032 0.358555 0.301415 -0.355902
6.17264 17.08605 7.79329 0.260999 0.069436 -0.041466
2.80099 17.18796 4.17022 0.008305 0.051993 -0.294067
4.26825 17.21742 9.46383 -0.128067 0.173653 0.056368
1.01075 16.93809 5.93226 0.056937 0.150332 0.080737
3.20001 19.88673 7.30292 -0.419091 -1.181370 0.434041
4.48099 18.74710 5.67384 0.124138 -1.670094 0.176360
-----------------------------------------------------------------------------------
total drift: -0.004982 0.039942 -0.015203
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4822578289 eV
energy without entropy= -444.4733115357 energy(sigma->0) = -444.47927573
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.703
2 0.723 0.926 0.061 1.710
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.165 1.793
6 0.710 0.926 0.152 1.788
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.917 0.149 1.771
11 0.626 0.952 0.486 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.923 0.060 1.707
16 0.710 0.926 0.152 1.788
17 0.705 0.923 0.165 1.793
18 0.725 0.921 0.056 1.702
19 0.706 0.916 0.148 1.771
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.924 0.057 1.705
23 0.723 0.925 0.061 1.709
24 0.724 0.923 0.056 1.704
25 0.723 0.932 0.062 1.717
26 0.704 0.914 0.166 1.784
27 0.711 0.921 0.151 1.783
28 0.725 0.941 0.060 1.727
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.152 1.790
37 0.704 0.913 0.164 1.781
38 0.725 0.920 0.056 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.624 0.952 0.488 2.064
43 1.237 2.970 0.005 4.212
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.244 2.945 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.236 2.968 0.005 4.209
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.125 0.006 0.000 0.131
74 0.999 2.070 0.007 3.076
75 1.473 3.756 0.005 5.234
76 1.475 3.753 0.006 5.234
77 1.475 3.750 0.006 5.231
78 1.472 3.755 0.005 5.232
79 1.471 3.734 0.006 5.211
80 1.500 3.570 0.001 5.071
--------------------------------------------------
tot 61.81 110.35 5.01 177.18
total amount of memory used by VASP MPI-rank0 810211. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9196. 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): 778.727
User time (sec): 776.851
System time (sec): 1.876
Elapsed time (sec): 778.798
Maximum memory used (kb): 1588004.
Average memory used (kb): N/A
Minor page faults: 182896
Major page faults: 0
Voluntary context switches: 8644