iterations/neb0_image03_iter17_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 11:51:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.340 0.658 0.526- 76 1.59 78 1.63 43 1.66 74 1.68
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.37
17 0.098 0.541 0.824- 48 1.64 16 2.35 36 2.37 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.099 0.464 0.692- 15 2.37 18 2.37 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 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 30 2.36 26 2.36 5 2.36
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.601 0.660 0.741- 77 1.59 75 1.61 56 1.64 74 1.68
43 0.355 0.593 0.521- 26 1.65 11 1.66
44 0.112 0.589 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 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.754- 63 0.99 17 1.64
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 0.852 0.594 0.525- 66 0.98 5 1.65
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.742- 37 1.64 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 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 0.106- 47 1.01
63 0.036 0.625 0.728- 48 0.99
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.523- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.763 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 0.454 0.728 0.641- 74 1.07
74 0.460 0.686 0.639- 73 1.07 42 1.68 11 1.68
75 0.803 0.674 0.721- 42 1.61
76 0.363 0.680 0.388- 11 1.59
77 0.556 0.681 0.877- 42 1.59
78 0.134 0.668 0.553- 11 1.63
79 0.433 0.790 0.661-
80 0.570 0.762 0.530-
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)
0.848322680 0.307068580 0.062944280
0.848745440 0.385122730 0.444646420
0.098212300 0.306987740 0.193085040
0.098504990 0.383133990 0.317862560
0.856048850 0.541400150 0.436267520
0.103286980 0.537284250 0.307069330
0.848372920 0.458305320 0.065575500
0.844737870 0.229232170 0.442167620
0.099113390 0.458274340 0.192840710
0.094657490 0.228539020 0.313957290
0.340312520 0.658416050 0.525568430
0.848510690 0.307638270 0.564370600
0.849117910 0.383604800 0.939030200
0.098437850 0.308082800 0.693853060
0.099431020 0.386175250 0.812272310
0.849325420 0.536836930 0.950170280
0.098419730 0.540606970 0.823666810
0.850140210 0.464007980 0.561887340
0.844745340 0.228467650 0.942773810
0.099308130 0.464466710 0.692179950
0.094791140 0.229384770 0.814867000
0.348191580 0.307052710 0.063019980
0.348996630 0.384720990 0.444123910
0.598303670 0.307080560 0.192959220
0.599152930 0.383251520 0.317705400
0.353571050 0.539502700 0.433946380
0.605859030 0.538504360 0.308732950
0.350529930 0.458208690 0.066574160
0.344726540 0.229027090 0.442070190
0.600345580 0.459028500 0.195065370
0.594741340 0.228610610 0.313873620
0.348216590 0.307383910 0.564330240
0.349433160 0.383628790 0.939375040
0.598365750 0.307813880 0.693515100
0.599262910 0.385723340 0.812238570
0.349745420 0.536652030 0.951313310
0.598036780 0.540096830 0.822422350
0.349907450 0.463189720 0.562666540
0.344689460 0.228458020 0.942866900
0.600153020 0.464081250 0.692226750
0.594684050 0.229227100 0.814875060
0.600508260 0.659998990 0.741295040
0.354780160 0.593057980 0.520813710
0.111978970 0.589457580 0.211549530
0.333784010 0.177797530 0.541212730
0.083574010 0.176891560 0.215980590
0.361507030 0.588785540 0.046267370
0.121095830 0.597762320 0.753683510
0.333658190 0.176914690 0.041118870
0.083857610 0.178556190 0.714605570
0.851600720 0.594485470 0.524521780
0.614663230 0.589535670 0.210071640
0.833699390 0.178085920 0.541524890
0.583861800 0.176972710 0.215857010
0.862200530 0.589349450 0.044148380
0.593053160 0.595125290 0.742499870
0.833824950 0.176940390 0.041069620
0.583709500 0.178348680 0.714771440
0.012203550 0.593535480 0.151387460
0.932924060 0.174747550 0.601682610
0.182568710 0.173328530 0.155874840
0.261910500 0.593531420 0.106367810
0.036152880 0.625367620 0.728323400
0.932726550 0.173435830 0.101302300
0.183235380 0.175002380 0.654650910
0.944407080 0.621268410 0.523443770
0.513393940 0.593774800 0.150937860
0.432873570 0.174438770 0.601441000
0.682773640 0.173422170 0.155658770
0.762550740 0.593542890 0.104816400
0.432677600 0.173382020 0.101227900
0.683033010 0.174933810 0.654715870
0.453580980 0.728002610 0.641126860
0.460435870 0.685733290 0.638656820
0.802988100 0.674387460 0.721484180
0.362631120 0.679695820 0.388434480
0.555895920 0.680592490 0.876633360
0.134063930 0.668202540 0.553043380
0.432609120 0.789945230 0.660877730
0.569593340 0.761818180 0.530214980
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)
0.84832268 0.30706858 0.06294428
0.84874544 0.38512273 0.44464642
0.09821230 0.30698774 0.19308504
0.09850499 0.38313399 0.31786256
0.85604885 0.54140015 0.43626752
0.10328698 0.53728425 0.30706933
0.84837292 0.45830532 0.06557550
0.84473787 0.22923217 0.44216762
0.09911339 0.45827434 0.19284071
0.09465749 0.22853902 0.31395729
0.34031252 0.65841605 0.52556843
0.84851069 0.30763827 0.56437060
0.84911791 0.38360480 0.93903020
0.09843785 0.30808280 0.69385306
0.09943102 0.38617525 0.81227231
0.84932542 0.53683693 0.95017028
0.09841973 0.54060697 0.82366681
0.85014021 0.46400798 0.56188734
0.84474534 0.22846765 0.94277381
0.09930813 0.46446671 0.69217995
0.09479114 0.22938477 0.81486700
0.34819158 0.30705271 0.06301998
0.34899663 0.38472099 0.44412391
0.59830367 0.30708056 0.19295922
0.59915293 0.38325152 0.31770540
0.35357105 0.53950270 0.43394638
0.60585903 0.53850436 0.30873295
0.35052993 0.45820869 0.06657416
0.34472654 0.22902709 0.44207019
0.60034558 0.45902850 0.19506537
0.59474134 0.22861061 0.31387362
0.34821659 0.30738391 0.56433024
0.34943316 0.38362879 0.93937504
0.59836575 0.30781388 0.69351510
0.59926291 0.38572334 0.81223857
0.34974542 0.53665203 0.95131331
0.59803678 0.54009683 0.82242235
0.34990745 0.46318972 0.56266654
0.34468946 0.22845802 0.94286690
0.60015302 0.46408125 0.69222675
0.59468405 0.22922710 0.81487506
0.60050826 0.65999899 0.74129504
0.35478016 0.59305798 0.52081371
0.11197897 0.58945758 0.21154953
0.33378401 0.17779753 0.54121273
0.08357401 0.17689156 0.21598059
0.36150703 0.58878554 0.04626737
0.12109583 0.59776232 0.75368351
0.33365819 0.17691469 0.04111887
0.08385761 0.17855619 0.71460557
0.85160072 0.59448547 0.52452178
0.61466323 0.58953567 0.21007164
0.83369939 0.17808592 0.54152489
0.58386180 0.17697271 0.21585701
0.86220053 0.58934945 0.04414838
0.59305316 0.59512529 0.74249987
0.83382495 0.17694039 0.04106962
0.58370950 0.17834868 0.71477144
0.01220355 0.59353548 0.15138746
0.93292406 0.17474755 0.60168261
0.18256871 0.17332853 0.15587484
0.26191050 0.59353142 0.10636781
0.03615288 0.62536762 0.72832340
0.93272655 0.17343583 0.10130230
0.18323538 0.17500238 0.65465091
0.94440708 0.62126841 0.52344377
0.51339394 0.59377480 0.15093786
0.43287357 0.17443877 0.60144100
0.68277364 0.17342217 0.15565877
0.76255074 0.59354289 0.10481640
0.43267760 0.17338202 0.10122790
0.68303301 0.17493381 0.65471587
0.45358098 0.72800261 0.64112686
0.46043587 0.68573329 0.63865682
0.80298810 0.67438746 0.72148418
0.36263112 0.67969582 0.38843448
0.55589592 0.68059249 0.87663336
0.13406393 0.66820254 0.55304338
0.43260912 0.78994523 0.66087773
0.56959334 0.76181818 0.53021498
position of ions in cartesian coordinates (Angst):
6.50078153 7.77688027 0.68214353
6.50402118 9.75369528 4.81874886
0.75261068 7.77483290 2.09251278
0.75485359 9.70332806 3.44475921
6.55998794 13.71160848 4.72794454
0.79149846 13.60736837 3.32779017
6.50116652 11.60713220 0.71065874
6.47331077 5.80557978 4.79188546
0.75951582 11.60634759 2.08986491
0.72536981 5.78802493 3.40243678
2.60784887 16.67517657 5.69572172
6.50222227 7.79130835 6.11623093
6.50687546 9.71525189 10.17651443
0.75433909 7.80256661 7.51946601
0.76194985 9.78035162 8.80280621
6.50846563 13.59603946 10.29724237
0.75420023 13.69152024 8.92629137
6.51470944 11.75155890 6.08931919
6.47336801 5.78621740 10.21708490
0.76100813 11.76317679 7.50133408
0.72639398 5.80944456 8.83092554
2.66822690 7.77647834 0.68296391
2.67439608 9.74352074 4.81308628
4.58486085 7.77718368 2.09114924
4.59136882 9.70630465 3.44305602
2.70945031 13.66355328 4.70278975
4.64275833 13.63826912 3.34581925
2.68614591 11.60468492 0.72148148
2.64167395 5.80038589 4.79082959
4.60050821 11.62544760 2.11397413
4.55756236 5.78983803 3.40153003
2.66841855 7.78486638 6.11579354
2.67774125 9.71585946 10.18025155
4.58533658 7.79575589 7.51580345
4.59221161 9.76890645 8.80244057
2.68013413 13.59135664 10.30962968
4.58281565 13.67860034 8.91280484
2.68137578 11.73083549 6.09776359
2.64138980 5.78597351 10.21809374
4.59903261 11.75341455 7.50184127
4.55712334 5.80545138 8.83101289
4.60175485 16.71526642 8.03360709
2.71871584 15.01990501 5.64419359
0.85810605 14.92872056 2.29261726
2.55782025 4.50293580 5.86526307
0.64043600 4.47999103 2.34063781
2.77026452 14.91170034 0.50141152
0.92796945 15.13904807 8.16786416
2.55685608 4.48057682 0.44561589
0.64260925 4.52214978 7.74436636
6.52590148 15.05605791 5.68437891
4.71022580 14.93069829 2.27660098
6.38872180 4.51023963 5.86864603
4.47419136 4.48204625 2.33929854
6.60712888 14.92598204 0.47844747
4.54462567 15.07226212 8.04666414
6.38968397 4.48122771 0.44508215
4.47302427 4.51689434 7.74616394
0.09351702 15.03199827 1.64062526
7.14909036 4.42569140 6.52059088
1.39904228 4.38975302 1.68925617
2.00704635 15.03189545 1.15273561
0.27704313 15.83818542 7.89303005
7.14757683 4.39247052 1.09783936
1.40415104 4.43214528 7.09462212
7.23708589 15.73436801 5.67269623
3.93418910 15.03805934 1.63575283
3.31715345 4.41787118 6.51797249
5.23216268 4.39212456 1.68691456
5.84350258 15.03218594 1.13592258
3.31565172 4.39110771 1.09703307
5.23415026 4.43040866 7.09532611
3.47583641 18.43753970 6.94805847
3.52836612 17.36701845 6.92129001
6.15337811 17.07967169 7.81891164
2.77887854 17.21411228 4.20956545
4.25988602 17.23682152 9.50030365
1.02734530 16.92303117 5.99347490
3.31512695 20.00631088 7.16210379
4.36485072 19.29395959 5.74607759
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2358
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2096844E+04 (-0.1159944E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -36572.08529671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65479441
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00866824
eigenvalues EBANDS = -528.84455083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.84435930 eV
energy without entropy = 2096.83569106 energy(sigma->0) = 2096.84146989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2234532E+04 (-0.2145182E+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 = 22388.02339131
-Hartree energ DENC = -36572.08529671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65479441
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01030923
eigenvalues EBANDS = -2763.35779379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.68786113 eV
energy without entropy = -137.67755190 energy(sigma->0) = -137.68442472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3269214E+03 (-0.3227090E+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 = 22388.02339131
-Hartree energ DENC = -36572.08529671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65479441
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03244777
eigenvalues EBANDS = -3090.25703747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.60924335 eV
energy without entropy = -464.57679558 energy(sigma->0) = -464.59842743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1282784E+02 (-0.1277589E+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 = 22388.02339131
-Hartree energ DENC = -36572.08529671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65479441
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03154465
eigenvalues EBANDS = -3103.08578085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.43708360 eV
energy without entropy = -477.40553896 energy(sigma->0) = -477.42656872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4882045E+00 (-0.4879423E+00)
number of electron 325.9999838 magnetization
augmentation part 12.3182650 magnetization
Broyden mixing:
rms(total) = 0.43162E+01 rms(broyden)= 0.43132E+01
rms(prec ) = 0.45165E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -36572.08529671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.65479441
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03162506
eigenvalues EBANDS = -3103.57390497
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.92528814 eV
energy without entropy = -477.89366308 energy(sigma->0) = -477.91474645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2735469E+02 (-0.1469036E+02)
number of electron 325.9999860 magnetization
augmentation part 7.8907189 magnetization
Broyden mixing:
rms(total) = 0.40736E+01 rms(broyden)= 0.40714E+01
rms(prec ) = 0.44695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
0.5432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -36960.89828407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.69775099
PAW double counting = 19947.10443427 -19278.58344186
entropy T*S EENTRO = 0.02311810
eigenvalues EBANDS = -2707.81943945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.57059649 eV
energy without entropy = -450.59371459 energy(sigma->0) = -450.57830253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3898838E+01 (-0.1359616E+02)
number of electron 325.9999868 magnetization
augmentation part 9.6082251 magnetization
Broyden mixing:
rms(total) = 0.21748E+01 rms(broyden)= 0.21719E+01
rms(prec ) = 0.23111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
1.1611 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -36997.33395803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.22314357
PAW double counting = 23571.14973230 -22900.67606258
entropy T*S EENTRO = -0.02076812
eigenvalues EBANDS = -2675.71678709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.46943443 eV
energy without entropy = -454.44866631 energy(sigma->0) = -454.46251172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6567727E+01 (-0.9604194E+00)
number of electron 325.9999870 magnetization
augmentation part 9.6650641 magnetization
Broyden mixing:
rms(total) = 0.13505E+01 rms(broyden)= 0.13504E+01
rms(prec ) = 0.14846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
0.4092 0.9500 2.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37046.40914220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07158371
PAW double counting = 29089.26314068 -28419.72928200
entropy T*S EENTRO = -0.01316995
eigenvalues EBANDS = -2623.99010318
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.90170743 eV
energy without entropy = -447.88853748 energy(sigma->0) = -447.89731744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1750449E+01 (-0.1864663E+01)
number of electron 325.9999897 magnetization
augmentation part 8.8123767 magnetization
Broyden mixing:
rms(total) = 0.12097E+01 rms(broyden)= 0.12009E+01
rms(prec ) = 0.12674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8960
1.9777 0.9673 0.3911 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37072.63404722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44996231
PAW double counting = 34908.66397570 -34240.43083570
entropy T*S EENTRO = 0.02911008
eigenvalues EBANDS = -2601.13468951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15125882 eV
energy without entropy = -446.18036890 energy(sigma->0) = -446.16096218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7825968E+00 (-0.4110350E+00)
number of electron 325.9999887 magnetization
augmentation part 8.8198938 magnetization
Broyden mixing:
rms(total) = 0.10959E+01 rms(broyden)= 0.10952E+01
rms(prec ) = 0.11512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8430
1.9350 0.9616 0.4082 0.4552 0.4552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37074.13065936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44830532
PAW double counting = 35010.76394476 -34342.26041453
entropy T*S EENTRO = 0.02578279
eigenvalues EBANDS = -2599.12088654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36866204 eV
energy without entropy = -445.39444483 energy(sigma->0) = -445.37725630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.5664712E+00 (-0.4544255E-01)
number of electron 325.9999894 magnetization
augmentation part 8.8426336 magnetization
Broyden mixing:
rms(total) = 0.98997E+00 rms(broyden)= 0.98937E+00
rms(prec ) = 0.10494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
1.7282 0.9349 0.9349 0.9232 0.4142 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37073.50513452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32639365
PAW double counting = 34731.70971848 -34062.95973995
entropy T*S EENTRO = 0.00407838
eigenvalues EBANDS = -2599.28277238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.80219081 eV
energy without entropy = -444.80626920 energy(sigma->0) = -444.80355027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3506375E+00 (-0.8431360E+00)
number of electron 325.9999866 magnetization
augmentation part 9.6013116 magnetization
Broyden mixing:
rms(total) = 0.91433E+00 rms(broyden)= 0.90248E+00
rms(prec ) = 0.10256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9044
2.0986 1.0305 1.0305 0.7361 0.7361 0.4043 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37076.41763406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.61404905
PAW double counting = 33755.92136623 -33086.53008665
entropy T*S EENTRO = -0.00626683
eigenvalues EBANDS = -2595.93824661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45155335 eV
energy without entropy = -444.44528652 energy(sigma->0) = -444.44946441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4326096E+00 (-0.5392821E-01)
number of electron 325.9999890 magnetization
augmentation part 8.9137833 magnetization
Broyden mixing:
rms(total) = 0.63510E+00 rms(broyden)= 0.62397E+00
rms(prec ) = 0.67922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
2.2618 1.3778 1.0364 0.8554 0.5476 0.5476 0.4023 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37074.71832375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90500447
PAW double counting = 34657.19877345 -33987.87815118
entropy T*S EENTRO = 0.01758847
eigenvalues EBANDS = -2598.44910073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.01894375 eV
energy without entropy = -444.03653222 energy(sigma->0) = -444.02480657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1456455E+00 (-0.3258049E+00)
number of electron 325.9999873 magnetization
augmentation part 9.4060102 magnetization
Broyden mixing:
rms(total) = 0.58509E+00 rms(broyden)= 0.57913E+00
rms(prec ) = 0.64577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
2.3125 1.5387 0.9921 0.9921 0.7010 0.7010 0.4713 0.3812 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.10090132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90571588
PAW double counting = 34525.57419758 -33856.07311583
entropy T*S EENTRO = -0.04378445
eigenvalues EBANDS = -2595.04067562
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.87329824 eV
energy without entropy = -443.82951380 energy(sigma->0) = -443.85870343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.8087217E-01 (-0.1330309E+00)
number of electron 325.9999886 magnetization
augmentation part 9.0821807 magnetization
Broyden mixing:
rms(total) = 0.21465E+00 rms(broyden)= 0.20591E+00
rms(prec ) = 0.22447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
2.2846 1.5355 1.5355 0.8917 0.8917 0.7357 0.7357 0.4257 0.3659 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37075.01344341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04238960
PAW double counting = 34671.83660006 -34002.33738332
entropy T*S EENTRO = 0.00779602
eigenvalues EBANDS = -2598.23365055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79242607 eV
energy without entropy = -443.80022209 energy(sigma->0) = -443.79502475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4975822E-01 (-0.2572189E-01)
number of electron 325.9999876 magnetization
augmentation part 9.3150961 magnetization
Broyden mixing:
rms(total) = 0.35935E+00 rms(broyden)= 0.35678E+00
rms(prec ) = 0.39440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9772
2.2705 1.8203 1.8203 0.8842 0.8842 0.7088 0.7088 0.6230 0.4143 0.3493
0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37076.93931894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00352959
PAW double counting = 34660.49011983 -33990.96323134
entropy T*S EENTRO = -0.05538961
eigenvalues EBANDS = -2596.28315933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84218429 eV
energy without entropy = -443.78679468 energy(sigma->0) = -443.82372108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4742447E-01 (-0.1200388E-01)
number of electron 325.9999882 magnetization
augmentation part 9.1942163 magnetization
Broyden mixing:
rms(total) = 0.86673E-01 rms(broyden)= 0.84105E-01
rms(prec ) = 0.91905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
2.4267 1.9391 1.9391 1.0564 0.9180 0.9180 0.6992 0.6992 0.5150 0.4054
0.3453 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37076.84257130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09211227
PAW double counting = 34752.51143465 -34083.00302721
entropy T*S EENTRO = -0.03674306
eigenvalues EBANDS = -2596.42123069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79475982 eV
energy without entropy = -443.75801676 energy(sigma->0) = -443.78251213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2865497E-01 (-0.2621073E-02)
number of electron 325.9999885 magnetization
augmentation part 9.0982571 magnetization
Broyden mixing:
rms(total) = 0.15054E+00 rms(broyden)= 0.14836E+00
rms(prec ) = 0.16378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
2.4943 1.8533 1.8533 1.0957 1.0325 1.0325 0.7013 0.7013 0.6324 0.6324
0.4176 0.3550 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37076.77408465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15693240
PAW double counting = 34827.20706646 -34157.72264596
entropy T*S EENTRO = -0.00168909
eigenvalues EBANDS = -2596.59425947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82341479 eV
energy without entropy = -443.82172570 energy(sigma->0) = -443.82285176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6873271E-02 (-0.5656523E-03)
number of electron 325.9999884 magnetization
augmentation part 9.1200771 magnetization
Broyden mixing:
rms(total) = 0.90020E-01 rms(broyden)= 0.89971E-01
rms(prec ) = 0.10004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
2.3354 2.2762 2.2762 1.0364 1.0364 1.0526 0.6792 0.6792 0.7675 0.7675
0.6558 0.4148 0.3532 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37077.15288326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17076527
PAW double counting = 34819.80112861 -34150.31133572
entropy T*S EENTRO = -0.01264067
eigenvalues EBANDS = -2596.21684127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.81654152 eV
energy without entropy = -443.80390085 energy(sigma->0) = -443.81232796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3169621E-03 (-0.2227531E-03)
number of electron 325.9999883 magnetization
augmentation part 9.1468700 magnetization
Broyden mixing:
rms(total) = 0.34561E-01 rms(broyden)= 0.34098E-01
rms(prec ) = 0.37329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
2.4310 2.4310 2.1736 1.1347 1.1347 1.0091 1.0091 0.6885 0.6885 0.6773
0.6773 0.7018 0.4156 0.3536 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37077.84957123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17391771
PAW double counting = 34824.81830515 -34155.33252485
entropy T*S EENTRO = -0.02192845
eigenvalues EBANDS = -2595.51032232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.81685848 eV
energy without entropy = -443.79493003 energy(sigma->0) = -443.80954900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6316373E-02 (-0.2232638E-03)
number of electron 325.9999881 magnetization
augmentation part 9.1801722 magnetization
Broyden mixing:
rms(total) = 0.48787E-01 rms(broyden)= 0.47852E-01
rms(prec ) = 0.52892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0413
2.6390 2.6390 1.7829 1.2961 1.1368 1.1368 1.0621 0.6903 0.6903 0.7348
0.7348 0.2662 0.3536 0.4159 0.5410 0.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.30252062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17769029
PAW double counting = 34817.72354076 -34148.23358901
entropy T*S EENTRO = -0.03561309
eigenvalues EBANDS = -2595.05794869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82317485 eV
energy without entropy = -443.78756177 energy(sigma->0) = -443.81130382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.9837294E-03 (-0.5346419E-04)
number of electron 325.9999882 magnetization
augmentation part 9.1705688 magnetization
Broyden mixing:
rms(total) = 0.24128E-01 rms(broyden)= 0.24116E-01
rms(prec ) = 0.26872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
3.1261 2.4010 1.7989 1.4808 1.4808 0.9249 0.9249 0.8620 0.8620 0.6914
0.6914 0.7278 0.6024 0.6024 0.4157 0.2662 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.32078710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18188741
PAW double counting = 34819.88339401 -34150.39760320
entropy T*S EENTRO = -0.03159093
eigenvalues EBANDS = -2595.04472429
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82415858 eV
energy without entropy = -443.79256765 energy(sigma->0) = -443.81362827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1538425E-02 (-0.5214995E-04)
number of electron 325.9999882 magnetization
augmentation part 9.1619243 magnetization
Broyden mixing:
rms(total) = 0.42716E-02 rms(broyden)= 0.35809E-02
rms(prec ) = 0.44275E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
2.8501 2.8501 2.4546 1.3939 1.3939 1.0584 1.0584 0.6917 0.6917 0.8268
0.8268 0.8868 0.7507 0.5855 0.5855 0.4157 0.2662 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.37913241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18838081
PAW double counting = 34823.92112554 -34154.43960434
entropy T*S EENTRO = -0.02817903
eigenvalues EBANDS = -2594.99355310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82569701 eV
energy without entropy = -443.79751798 energy(sigma->0) = -443.81630400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1976115E-02 (-0.2511918E-04)
number of electron 325.9999882 magnetization
augmentation part 9.1652689 magnetization
Broyden mixing:
rms(total) = 0.89302E-02 rms(broyden)= 0.89269E-02
rms(prec ) = 0.10395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
3.8131 2.7078 2.3868 1.5576 1.5576 0.9157 0.9157 0.6919 0.6919 0.9797
0.9797 0.9064 0.9064 0.6529 0.6529 0.2662 0.4157 0.3536 0.5616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.66526401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19268858
PAW double counting = 34823.14078336 -34153.66209724
entropy T*S EENTRO = -0.02865391
eigenvalues EBANDS = -2594.71039543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82767312 eV
energy without entropy = -443.79901921 energy(sigma->0) = -443.81812182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6526451E-03 (-0.1168135E-04)
number of electron 325.9999882 magnetization
augmentation part 9.1642403 magnetization
Broyden mixing:
rms(total) = 0.66662E-02 rms(broyden)= 0.66602E-02
rms(prec ) = 0.76172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
4.3050 2.4695 2.4695 1.8673 1.4175 1.4175 0.9191 0.9191 0.6918 0.6918
0.9407 0.9407 0.8344 0.8344 0.2662 0.3536 0.4157 0.6124 0.6124 0.5670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.73749774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19466220
PAW double counting = 34822.41853801 -34152.93931893
entropy T*S EENTRO = -0.02865333
eigenvalues EBANDS = -2594.64132149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82832577 eV
energy without entropy = -443.79967244 energy(sigma->0) = -443.81877466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2724590E-03 (-0.5113850E-05)
number of electron 325.9999882 magnetization
augmentation part 9.1609376 magnetization
Broyden mixing:
rms(total) = 0.17148E-02 rms(broyden)= 0.15298E-02
rms(prec ) = 0.16690E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
5.0280 3.1011 2.3471 1.7718 1.4013 1.4013 1.1375 1.1375 0.9703 0.9703
0.6917 0.6917 0.8889 0.8889 0.9079 0.2662 0.6308 0.6308 0.3536 0.4157
0.5736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.67523624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19399873
PAW double counting = 34822.20786325 -34152.72818202
entropy T*S EENTRO = -0.02753889
eigenvalues EBANDS = -2594.70476858
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82859823 eV
energy without entropy = -443.80105934 energy(sigma->0) = -443.81941860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.2828611E-03 (-0.2684003E-05)
number of electron 325.9999882 magnetization
augmentation part 9.1613281 magnetization
Broyden mixing:
rms(total) = 0.70683E-03 rms(broyden)= 0.69553E-03
rms(prec ) = 0.79271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
5.9813 3.1721 2.5435 1.9007 1.9007 1.2952 1.1924 1.1924 0.9293 0.9293
0.6918 0.6918 0.8613 0.8613 0.9156 0.9156 0.2662 0.3536 0.4157 0.6259
0.6259 0.5842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.65731902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19162991
PAW double counting = 34821.35756881 -34151.87745095
entropy T*S EENTRO = -0.02755270
eigenvalues EBANDS = -2594.72102265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82888109 eV
energy without entropy = -443.80132838 energy(sigma->0) = -443.81969685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.8613494E-04 (-0.1040291E-05)
number of electron 325.9999883 magnetization
augmentation part 9.1599015 magnetization
Broyden mixing:
rms(total) = 0.32640E-02 rms(broyden)= 0.32424E-02
rms(prec ) = 0.35420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
6.3589 3.1666 2.4902 2.1634 2.1634 1.3738 1.1899 1.1899 0.9434 0.9434
0.6918 0.6918 0.8523 0.8523 0.9458 0.9458 0.2662 0.3536 0.4157 0.7319
0.6282 0.6282 0.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.65045587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19195675
PAW double counting = 34822.76371614 -34153.28359234
entropy T*S EENTRO = -0.02701136
eigenvalues EBANDS = -2594.72884605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82896722 eV
energy without entropy = -443.80195586 energy(sigma->0) = -443.81996343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1805220E-04 (-0.4725074E-06)
number of electron 325.9999882 magnetization
augmentation part 9.1611245 magnetization
Broyden mixing:
rms(total) = 0.41055E-03 rms(broyden)= 0.32307E-03
rms(prec ) = 0.35127E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
6.9815 3.0316 2.6900 2.2787 2.2787 1.4384 1.4384 1.1530 1.1530 0.9339
0.9339 0.6918 0.6918 0.9882 0.9882 0.8463 0.8463 0.8166 0.2662 0.3536
0.4157 0.6304 0.6304 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.64976618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19136055
PAW double counting = 34822.56127196 -34153.08053595
entropy T*S EENTRO = -0.02754188
eigenvalues EBANDS = -2594.72903930
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82898527 eV
energy without entropy = -443.80144339 energy(sigma->0) = -443.81980465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2885089E-04 (-0.4316777E-06)
number of electron 325.9999882 magnetization
augmentation part 9.1616893 magnetization
Broyden mixing:
rms(total) = 0.13936E-02 rms(broyden)= 0.13776E-02
rms(prec ) = 0.15065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
7.1362 2.8476 2.8476 2.2767 2.2767 1.3655 1.3655 1.1116 1.1116 0.9328
0.9328 1.0877 1.0877 0.6918 0.6918 0.8291 0.8291 0.8026 0.8026 0.2662
0.3536 0.4157 0.6304 0.6304 0.5794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.64767682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19105727
PAW double counting = 34822.31874413 -34152.83768185
entropy T*S EENTRO = -0.02780953
eigenvalues EBANDS = -2594.73091286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82901413 eV
energy without entropy = -443.80120460 energy(sigma->0) = -443.81974428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5489081E-05 (-0.8288891E-07)
number of electron 325.9999882 magnetization
augmentation part 9.1616893 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22388.02339131
-Hartree energ DENC = -37078.64169132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19092104
PAW double counting = 34822.29610780 -34152.81509246
entropy T*S EENTRO = -0.02770668
eigenvalues EBANDS = -2594.73682351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82901961 eV
energy without entropy = -443.80131293 energy(sigma->0) = -443.81978405
--------------------------------------------------------------------------------------------------------
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 -89.8373 2 -89.8660 3 -89.8374 4 -89.8408 5 -89.9703
6 -89.9800 7 -89.7058 8 -90.1807 9 -89.7151 10 -90.1731
11 -90.3565 12 -89.8114 13 -89.8462 14 -89.8176 15 -89.8882
16 -89.9701 17 -89.9725 18 -89.8181 19 -90.1686 20 -89.8199
21 -90.1767 22 -89.8358 23 -89.8754 24 -89.8368 25 -89.8318
26 -90.0573 27 -89.9741 28 -89.6842 29 -90.1823 30 -89.7008
31 -90.1747 32 -89.8140 33 -89.8471 34 -89.8179 35 -89.8883
36 -89.9404 37 -90.0849 38 -89.8427 39 -90.1679 40 -89.8534
41 -90.1792 42 -90.2019 43 -76.4857 44 -76.7961 45 -76.9561
46 -76.9609 47 -76.7055 48 -76.3842 49 -76.9594 50 -76.9574
51 -76.4656 52 -76.7639 53 -76.9537 54 -76.9588 55 -76.7528
56 -76.5118 57 -76.9604 58 -76.9550 59 -39.9958 60 -40.2635
61 -40.2964 62 -39.9078 63 -40.1015 64 -40.2925 65 -40.2662
66 -40.2416 67 -39.9102 68 -40.2704 69 -40.2921 70 -39.9021
71 -40.2942 72 -40.2631 73 -37.4983 74 -67.7878 75 -80.6217
76 -80.4954 77 -80.3088 78 -80.7648 79 -78.5607 80 -78.3074
E-fermi : -0.8806 XC(G=0): -5.5517 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0801 2.00000
2 -24.9353 2.00000
3 -24.5100 2.00000
4 -24.3522 2.00000
5 -21.9515 2.00000
6 -21.7002 2.00000
7 -21.6570 2.00000
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10 -21.1688 2.00000
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14 -20.9591 2.00000
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16 -20.7291 2.00000
17 -20.6682 2.00000
18 -20.5819 2.00000
19 -20.5266 2.00000
20 -20.4678 2.00000
21 -20.4188 2.00000
22 -20.3987 2.00000
23 -15.8264 2.00000
24 -12.3522 2.00000
25 -11.6672 2.00000
26 -11.3514 2.00000
27 -11.2772 2.00000
28 -10.9233 2.00000
29 -10.9004 2.00000
30 -10.7210 2.00000
31 -10.5812 2.00000
32 -10.4131 2.00000
33 -10.4031 2.00000
34 -10.2941 2.00000
35 -10.2834 2.00000
36 -10.1769 2.00000
37 -10.1680 2.00000
38 -10.0664 2.00000
39 -10.0361 2.00000
40 -10.0245 2.00000
41 -9.6849 2.00000
42 -9.6596 2.00000
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48 -9.1495 2.00000
49 -9.0647 2.00000
50 -8.8483 2.00000
51 -8.8318 2.00000
52 -8.6827 2.00000
53 -8.6579 2.00000
54 -8.4534 2.00000
55 -8.2990 2.00000
56 -8.0985 2.00000
57 -7.9959 2.00000
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60 -7.7727 2.00000
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62 -7.6213 2.00000
63 -7.5520 2.00000
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66 -7.0288 2.00000
67 -6.9703 2.00000
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70 -6.8711 2.00000
71 -6.8362 2.00000
72 -6.7850 2.00000
73 -6.7327 2.00000
74 -6.6582 2.00000
75 -6.6004 2.00000
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78 -6.3204 2.00000
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80 -6.2113 2.00000
81 -5.9214 2.00000
82 -5.8201 2.00000
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85 -5.6714 2.00000
86 -5.6209 2.00000
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91 -5.3044 2.00000
92 -5.2675 2.00000
93 -5.1522 2.00000
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95 -5.0167 2.00000
96 -4.9850 2.00000
97 -4.9827 2.00000
98 -4.9051 2.00000
99 -4.8616 2.00000
100 -4.8077 2.00000
101 -4.7400 2.00000
102 -4.7219 2.00000
103 -4.6830 2.00000
104 -4.6588 2.00000
105 -4.6195 2.00000
106 -4.6174 2.00000
107 -4.5725 2.00000
108 -4.5272 2.00000
109 -4.4948 2.00000
110 -4.4501 2.00000
111 -4.4403 2.00000
112 -4.4074 2.00000
113 -4.3647 2.00000
114 -4.3529 2.00000
115 -4.3471 2.00000
116 -4.2289 2.00000
117 -4.1804 2.00000
118 -4.1309 2.00000
119 -4.1042 2.00000
120 -4.0983 2.00000
121 -4.0325 2.00000
122 -3.9819 2.00000
123 -3.9664 2.00000
124 -3.7380 2.00000
125 -3.7088 2.00000
126 -3.6941 2.00000
127 -3.6823 2.00000
128 -3.5746 2.00000
129 -3.5157 2.00000
130 -3.4717 2.00000
131 -3.4573 2.00000
132 -3.4301 2.00000
133 -3.4189 2.00000
134 -3.1841 2.00000
135 -3.1431 2.00000
136 -2.6739 2.00000
137 -2.6237 2.00000
138 -2.6085 2.00000
139 -2.5467 2.00000
140 -2.4784 2.00000
141 -2.4369 2.00000
142 -2.3188 2.00000
143 -2.3088 2.00000
144 -2.2999 2.00000
145 -2.2815 2.00000
146 -2.2558 2.00000
147 -2.2326 2.00000
148 -2.2233 2.00000
149 -2.2120 2.00000
150 -2.1508 2.00000
151 -2.0769 2.00000
152 -2.0391 2.00000
153 -1.9529 2.00000
154 -1.9373 2.00000
155 -1.7941 2.00000
156 -1.7310 2.00000
157 -1.6288 2.00000
158 -1.5924 2.00001
159 -1.4327 2.00067
160 -1.1761 2.05727
161 -1.0662 2.03191
162 -0.9516 1.56080
163 -0.8397 0.66204
164 -0.6347 -0.07091
165 0.3183 -0.00000
166 0.6419 -0.00000
167 0.6495 -0.00000
168 0.7118 -0.00000
169 0.7174 -0.00000
170 0.7210 -0.00000
171 0.8968 -0.00000
172 0.9238 -0.00000
173 0.9716 -0.00000
174 1.0061 -0.00000
175 1.0686 -0.00000
176 1.2163 -0.00000
177 1.2344 -0.00000
178 1.3807 -0.00000
179 1.5702 -0.00000
180 1.6125 -0.00000
181 1.7127 -0.00000
182 1.7190 -0.00000
183 2.0832 -0.00000
184 2.0906 -0.00000
185 2.1521 -0.00000
186 2.2247 -0.00000
187 2.2622 -0.00000
188 2.2915 -0.00000
189 2.4120 -0.00000
190 2.4487 -0.00000
191 2.4735 -0.00000
192 2.4963 -0.00000
193 2.5314 -0.00000
194 2.5608 -0.00000
195 2.5798 -0.00000
196 2.8173 -0.00000
197 2.8227 -0.00000
198 2.8928 -0.00000
199 3.0015 -0.00000
200 3.1682 -0.00000
201 3.1888 -0.00000
202 3.1951 -0.00000
203 3.2051 -0.00000
204 3.2168 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0788 2.00000
2 -24.9355 2.00000
3 -24.5094 2.00000
4 -24.3517 2.00000
5 -21.9512 2.00000
6 -21.5429 2.00000
7 -21.5413 2.00000
8 -21.5100 2.00000
9 -21.5082 2.00000
10 -21.4151 2.00000
11 -21.3865 2.00000
12 -20.8498 2.00000
13 -20.8478 2.00000
14 -20.8097 2.00000
15 -20.8076 2.00000
16 -20.7464 2.00000
17 -20.6060 2.00000
18 -20.5910 2.00000
19 -20.5649 2.00000
20 -20.5135 2.00000
21 -20.4414 2.00000
22 -20.4177 2.00000
23 -15.8258 2.00000
24 -11.8224 2.00000
25 -11.8196 2.00000
26 -11.1900 2.00000
27 -11.1801 2.00000
28 -10.9563 2.00000
29 -10.9306 2.00000
30 -10.8154 2.00000
31 -10.8103 2.00000
32 -10.6960 2.00000
33 -10.6143 2.00000
34 -10.5282 2.00000
35 -10.5040 2.00000
36 -10.3187 2.00000
37 -10.2869 2.00000
38 -10.2768 2.00000
39 -10.2358 2.00000
40 -9.7043 2.00000
41 -9.6899 2.00000
42 -9.6544 2.00000
43 -9.5718 2.00000
44 -9.5491 2.00000
45 -9.4287 2.00000
46 -9.3841 2.00000
47 -9.3814 2.00000
48 -9.3497 2.00000
49 -9.2963 2.00000
50 -8.6713 2.00000
51 -8.6534 2.00000
52 -8.6111 2.00000
53 -8.4532 2.00000
54 -8.4443 2.00000
55 -8.3563 2.00000
56 -8.2470 2.00000
57 -8.0375 2.00000
58 -7.8480 2.00000
59 -7.7349 2.00000
60 -7.5292 2.00000
61 -7.5215 2.00000
62 -7.4547 2.00000
63 -7.4151 2.00000
64 -7.3084 2.00000
65 -7.2542 2.00000
66 -6.9786 2.00000
67 -6.8988 2.00000
68 -6.8587 2.00000
69 -6.7847 2.00000
70 -6.6576 2.00000
71 -6.6525 2.00000
72 -6.5755 2.00000
73 -6.5171 2.00000
74 -6.4557 2.00000
75 -6.3420 2.00000
76 -6.0445 2.00000
77 -6.0089 2.00000
78 -5.9462 2.00000
79 -5.9081 2.00000
80 -5.8502 2.00000
81 -5.7871 2.00000
82 -5.7805 2.00000
83 -5.6134 2.00000
84 -5.5993 2.00000
85 -5.5422 2.00000
86 -5.5097 2.00000
87 -5.4611 2.00000
88 -5.4307 2.00000
89 -5.3953 2.00000
90 -5.3615 2.00000
91 -5.3530 2.00000
92 -5.3084 2.00000
93 -5.2327 2.00000
94 -5.1818 2.00000
95 -5.1468 2.00000
96 -5.0791 2.00000
97 -4.9932 2.00000
98 -4.9694 2.00000
99 -4.9425 2.00000
100 -4.9195 2.00000
101 -4.8751 2.00000
102 -4.8522 2.00000
103 -4.8263 2.00000
104 -4.7771 2.00000
105 -4.6670 2.00000
106 -4.6379 2.00000
107 -4.6169 2.00000
108 -4.5895 2.00000
109 -4.5216 2.00000
110 -4.5106 2.00000
111 -4.4867 2.00000
112 -4.4368 2.00000
113 -4.3914 2.00000
114 -4.3176 2.00000
115 -4.2996 2.00000
116 -4.2548 2.00000
117 -4.2346 2.00000
118 -4.2231 2.00000
119 -4.1701 2.00000
120 -4.1366 2.00000
121 -4.0302 2.00000
122 -4.0242 2.00000
123 -3.9559 2.00000
124 -3.9028 2.00000
125 -3.8824 2.00000
126 -3.8227 2.00000
127 -3.8004 2.00000
128 -3.7721 2.00000
129 -3.6597 2.00000
130 -3.6220 2.00000
131 -3.4114 2.00000
132 -3.3923 2.00000
133 -3.3342 2.00000
134 -3.3194 2.00000
135 -3.2398 2.00000
136 -3.2363 2.00000
137 -3.0798 2.00000
138 -3.0689 2.00000
139 -3.0624 2.00000
140 -3.0048 2.00000
141 -2.8810 2.00000
142 -2.8466 2.00000
143 -2.6760 2.00000
144 -2.6441 2.00000
145 -2.6041 2.00000
146 -2.4720 2.00000
147 -2.3216 2.00000
148 -2.3192 2.00000
149 -2.2560 2.00000
150 -2.2050 2.00000
151 -2.1976 2.00000
152 -2.1457 2.00000
153 -2.1272 2.00000
154 -2.0279 2.00000
155 -2.0248 2.00000
156 -1.9031 2.00000
157 -1.8893 2.00000
158 -1.8293 2.00000
159 -1.8134 2.00000
160 -1.6943 2.00000
161 -1.6719 2.00000
162 -1.5897 2.00001
163 -1.0790 2.04853
164 -0.8385 0.65238
165 0.3880 -0.00000
166 0.3978 -0.00000
167 0.8562 -0.00000
168 0.8591 -0.00000
169 1.5654 -0.00000
170 1.5825 -0.00000
171 1.6294 -0.00000
172 1.6330 -0.00000
173 1.6461 -0.00000
174 1.6681 -0.00000
175 1.8037 -0.00000
176 1.8058 -0.00000
177 1.9954 -0.00000
178 2.0095 -0.00000
179 2.2154 -0.00000
180 2.2225 -0.00000
181 2.2651 -0.00000
182 2.2708 -0.00000
183 2.3759 -0.00000
184 2.3823 -0.00000
185 2.4010 -0.00000
186 2.4076 -0.00000
187 2.4179 -0.00000
188 2.4298 -0.00000
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190 2.6211 -0.00000
191 2.6491 -0.00000
192 2.6760 -0.00000
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195 3.3441 -0.00000
196 3.3456 -0.00000
197 3.4366 -0.00000
198 3.4376 -0.00000
199 3.5056 -0.00000
200 3.5169 -0.00000
201 3.5317 -0.00000
202 3.5434 -0.00000
203 3.6344 -0.00000
204 3.6570 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0796 2.00000
2 -24.9347 2.00000
3 -24.5096 2.00000
4 -24.3519 2.00000
5 -21.9512 2.00000
6 -21.6832 2.00000
7 -21.6749 2.00000
8 -21.5746 2.00000
9 -21.1688 2.00000
10 -21.1682 2.00000
11 -21.1661 2.00000
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14 -20.9590 2.00000
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18 -20.5841 2.00000
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22 -20.4150 2.00000
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25 -12.0710 2.00000
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96 -5.1825 2.00000
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98 -4.9431 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 28305.00394-33732.40425 27815.35815 90.95935 -70.24498 -80.03688
Hartree 32736.72185-27441.52187 31783.16929 73.67523 -74.14443 -55.86878
E(xc) -1327.67993 -1329.09752 -1327.19463 0.17245 -0.12217 -0.11548
Local -65295.35602 56901.49343-63825.26733 -180.72507 152.81162 121.54180
n-local 893.24318 908.94877 910.60733 -3.62088 3.54193 1.49578
augment -24.44073 -18.92148 -25.96542 2.17759 -2.17198 3.71559
Kinetic 4562.89214 4547.91223 4505.34052 18.40011 -11.59376 7.65601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0589167 -19.0340435 -19.3954342 1.0387874 -1.9237755 -1.6119403
in kB -3.8536662 -14.4993195 -14.7746115 0.7913038 -1.4654498 -1.2279071
external PRESSURE = -11.0425324 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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-.463E+02 -.442E+03 -.241E+02 0.685E+02 0.463E+03 0.297E+02 -.222E+02 -.209E+02 -.557E+01 -.209E-04 -.574E-02 -.724E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.210E+02 0.618E+01 -.151E-04 0.404E-02 -.243E-03
0.261E+02 0.622E+03 -.500E+02 -.499E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.648E+01 -.209E-04 0.315E-02 -.380E-03
-.451E+02 -.450E+03 0.621E+01 0.674E+02 0.471E+03 -.128E+02 -.223E+02 -.214E+02 0.671E+01 0.161E-03 -.630E-02 -.252E-02
-.150E+01 -.203E+03 -.119E+02 -.684E+00 0.199E+03 -.544E+01 0.222E+01 0.382E+01 0.173E+02 -.574E-03 -.649E-02 0.143E-02
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.210E+02 0.643E+01 0.772E-05 0.275E-02 -.275E-03
0.260E+02 0.618E+03 -.505E+02 -.497E+02 -.639E+03 0.565E+02 0.237E+02 0.207E+02 -.598E+01 -.330E-04 0.356E-02 0.893E-03
0.404E+02 -.863E+02 0.310E+02 -.455E+02 0.873E+02 -.355E+02 0.511E+01 -.947E+00 0.449E+01 0.647E-05 -.992E-03 -.246E-03
-.412E+02 0.109E+03 -.308E+02 0.464E+02 -.110E+03 0.355E+02 -.528E+01 0.824E+00 -.467E+01 0.174E-04 0.617E-03 0.530E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.359E+02 -.531E+01 0.871E+00 0.470E+01 0.498E-04 0.441E-03 -.111E-03
0.412E+02 -.854E+02 -.291E+02 -.463E+02 0.865E+02 0.336E+02 0.507E+01 -.107E+01 -.445E+01 0.293E-03 -.102E-02 -.521E-03
0.410E+02 -.121E+03 -.274E+01 -.455E+02 0.126E+03 0.942E+00 0.484E+01 -.560E+01 0.220E+01 0.275E-03 -.140E-02 0.304E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.859E+00 -.471E+01 0.650E-04 0.420E-03 -.102E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.862E+00 0.465E+01 0.514E-05 0.593E-03 0.952E-04
-.363E+02 -.115E+03 0.206E+02 0.419E+02 0.121E+03 -.206E+02 -.563E+01 -.568E+01 -.745E-01 -.855E-04 -.126E-02 0.170E-03
0.375E+02 -.829E+02 0.291E+02 -.426E+02 0.838E+02 -.335E+02 0.513E+01 -.972E+00 0.437E+01 -.464E-04 -.968E-03 -.283E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.830E+00 -.468E+01 0.133E-04 0.610E-03 0.517E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.868E+00 0.471E+01 0.184E-04 0.442E-03 -.883E-04
0.343E+02 -.847E+02 -.333E+02 -.393E+02 0.857E+02 0.377E+02 0.500E+01 -.955E+00 -.442E+01 0.217E-03 -.102E-02 -.526E-03
-.417E+02 0.109E+03 -.310E+02 0.470E+02 -.110E+03 0.357E+02 -.531E+01 0.865E+00 -.470E+01 0.196E-04 0.418E-03 -.453E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.528E+01 0.837E+00 0.466E+01 -.263E-04 0.593E-03 0.115E-03
0.165E+02 -.131E+03 -.194E+02 -.168E+02 0.136E+03 0.196E+02 0.244E+00 -.586E+01 -.882E-01 -.714E-03 -.456E-02 0.120E-02
0.232E+02 -.467E+03 -.310E+02 -.245E+02 0.467E+03 0.323E+02 0.981E+00 -.163E+01 -.125E+01 -.143E-02 -.128E-01 0.297E-02
-.211E+03 -.750E+03 -.634E+02 0.253E+03 0.763E+03 0.568E+02 -.417E+02 -.135E+02 0.663E+01 0.346E-03 -.947E-02 0.221E-02
-.168E+02 -.755E+03 0.343E+03 0.224E+02 0.774E+03 -.388E+03 -.538E+01 -.184E+02 0.447E+02 -.180E-02 -.102E-01 -.840E-03
0.484E+02 -.780E+03 -.335E+03 -.595E+02 0.797E+03 0.378E+03 0.111E+02 -.169E+02 -.432E+02 0.685E-04 -.912E-02 0.118E-03
0.200E+03 -.737E+03 0.396E+02 -.238E+03 0.748E+03 -.309E+02 0.383E+02 -.111E+02 -.887E+01 0.365E-03 -.906E-02 0.145E-02
0.113E+03 -.819E+03 -.156E+03 -.116E+03 0.829E+03 0.160E+03 0.358E+01 -.105E+02 -.464E+01 -.766E-02 0.251E-02 0.121E-01
-.174E+03 -.762E+03 0.243E+03 0.180E+03 0.763E+03 -.249E+03 -.532E+01 0.869E-01 0.637E+01 0.723E-02 -.898E-02 -.883E-02
-----------------------------------------------------------------------------------------------
-.791E+02 0.129E+02 0.140E+02 -.142E-12 -.114E-11 -.284E-13 0.791E+02 -.128E+02 -.140E+02 -.231E-02 -.888E-01 0.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50078 7.77688 0.68214 -0.001903 0.001153 0.009568
6.50402 9.75370 4.81875 -0.007789 0.001025 -0.012900
0.75261 7.77483 2.09251 0.000535 -0.002141 -0.011559
0.75485 9.70333 3.44476 -0.003839 -0.006522 0.011778
6.55999 13.71161 4.72794 -0.029440 -0.022997 -0.001142
0.79150 13.60737 3.32779 0.013772 -0.014651 0.057253
6.50117 11.60713 0.71066 0.011271 -0.022269 0.008257
6.47331 5.80558 4.79189 0.001910 0.002578 -0.005179
0.75952 11.60635 2.08986 0.008530 -0.000885 -0.005979
0.72537 5.78802 3.40244 0.001383 -0.000975 0.006921
2.60785 16.67518 5.69572 -0.182665 -0.329605 0.597278
6.50222 7.79131 6.11623 0.005751 -0.002045 0.011532
6.50688 9.71525 10.17651 0.001095 -0.007646 -0.012768
0.75434 7.80257 7.51947 0.003293 -0.014203 -0.010883
0.76195 9.78035 8.80281 -0.004096 -0.025638 0.023227
6.50847 13.59604 10.29724 -0.022086 0.011472 -0.076867
0.75420 13.69152 8.92629 0.046164 0.252793 -0.128759
6.51471 11.75156 6.08932 -0.005978 0.001452 0.001228
6.47337 5.78622 10.21708 0.005284 -0.000028 -0.012534
0.76101 11.76318 7.50133 -0.012935 0.066177 0.051874
0.72639 5.80944 8.83093 0.003835 -0.005887 0.005722
2.66823 7.77648 0.68296 0.001082 -0.001844 0.007019
2.67440 9.74352 4.81309 0.000134 0.017072 -0.010053
4.58486 7.77718 2.09115 -0.000498 -0.001391 -0.008468
4.59137 9.70630 3.44306 0.000069 -0.021996 0.018913
2.70945 13.66355 4.70279 0.053469 0.263172 0.133531
4.64276 13.63827 3.34582 -0.008159 -0.033837 0.026565
2.68615 11.60468 0.72148 -0.000618 -0.007200 0.001787
2.64167 5.80039 4.79083 0.003184 -0.000206 -0.007244
4.60051 11.62545 2.11397 0.005397 -0.038042 -0.039726
4.55756 5.78984 3.40153 0.005152 0.001744 0.006953
2.66842 7.78487 6.11579 0.004414 -0.001863 0.010324
2.67774 9.71586 10.18025 -0.001465 0.000246 -0.004022
4.58534 7.79576 7.51580 0.003813 -0.002483 -0.010842
4.59221 9.76891 8.80244 -0.001387 0.006752 0.011976
2.68013 13.59136 10.30963 -0.059019 -0.006128 -0.060764
4.58282 13.67860 8.91280 -0.043508 0.093134 -0.044888
2.68138 11.73084 6.09776 -0.014068 0.065467 -0.000619
2.64139 5.78597 10.21809 0.002282 -0.001277 -0.009262
4.59903 11.75341 7.50184 -0.001730 0.029507 0.015505
4.55712 5.80545 8.83101 0.001870 -0.003895 0.007569
4.60175 16.71527 8.03361 -0.326096 -0.019551 -0.099364
2.71872 15.01991 5.64419 0.149358 0.247400 -0.123241
0.85811 14.92872 2.29262 -0.012485 0.041769 -0.028619
2.55782 4.50294 5.86526 -0.003046 -0.001897 -0.000635
0.64044 4.47999 2.34064 -0.005026 -0.004097 -0.001156
2.77026 14.91170 0.50141 0.029102 0.015292 0.038836
0.92797 15.13905 8.16786 -0.308149 0.455007 -0.222468
2.55686 4.48058 0.44562 -0.003970 -0.004419 -0.000582
0.64261 4.52215 7.74437 -0.003734 -0.007916 -0.002360
6.52590 15.05606 5.68438 0.039411 0.046725 0.008789
4.71023 14.93070 2.27660 -0.025028 0.033963 0.003303
6.38872 4.51024 5.86865 -0.004235 -0.002860 -0.000959
4.47419 4.48205 2.33930 -0.005172 -0.001642 0.001381
6.60713 14.92598 0.47845 -0.030877 0.028839 0.069609
4.54463 15.07226 8.04666 0.040004 -0.131427 0.038081
6.38968 4.48123 0.44508 -0.004533 -0.002413 -0.001038
4.47302 4.51689 7.74616 -0.003745 -0.005891 -0.001023
0.09352 15.03200 1.64063 -0.000793 -0.004654 -0.001297
7.14909 4.42569 6.52059 0.007211 -0.004493 0.002521
1.39904 4.38975 1.68926 0.006674 -0.004363 -0.004996
2.00705 15.03190 1.15274 0.004930 0.000993 -0.011147
0.27704 15.83819 7.89303 0.325123 -0.724713 0.405172
7.14758 4.39247 1.09784 0.006406 -0.005103 0.001008
1.40415 4.43215 7.09462 0.005135 -0.006478 -0.003709
7.23709 15.73437 5.67270 -0.050718 -0.007456 -0.075039
3.93419 15.03806 1.63575 0.008394 -0.001576 0.030575
3.31715 4.41787 6.51797 0.008194 -0.003851 0.001589
5.23216 4.39212 1.68691 0.006169 -0.002900 -0.002103
5.84350 15.03219 1.13592 0.012948 0.032959 -0.011171
3.31565 4.39111 1.09703 0.005201 -0.003318 0.002404
5.23415 4.43041 7.09533 0.006840 -0.007225 -0.004028
3.47584 18.43754 6.94806 -0.023294 -0.449048 0.078765
3.52837 17.36702 6.92129 -0.300305 -0.995797 0.060211
6.15338 17.07967 7.81891 0.088941 0.004703 -0.003929
2.77888 17.21411 4.20957 0.172513 0.013297 -0.070673
4.25989 17.23682 9.50030 0.113441 0.022352 0.225306
1.02735 16.92303 5.99347 -0.173227 0.040257 -0.180515
3.31513 20.00631 7.16210 0.517645 -0.221755 -0.689930
4.36485 19.29396 5.74608 -0.051712 1.403197 0.022108
-----------------------------------------------------------------------------------
total drift: -0.011612 0.002481 0.051186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.8290196141 eV
energy without entropy= -443.8013129299 energy(sigma->0) = -443.81978405
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.166 1.794
6 0.710 0.927 0.153 1.790
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.916 0.149 1.772
11 0.627 0.940 0.468 2.035
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.712 0.926 0.153 1.791
17 0.705 0.915 0.170 1.789
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.773
20 0.727 0.916 0.055 1.698
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.914 0.167 1.785
27 0.711 0.922 0.152 1.785
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.923 0.153 1.788
37 0.703 0.913 0.171 1.787
38 0.725 0.919 0.056 1.700
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.628 0.955 0.486 2.069
43 1.236 2.962 0.005 4.203
44 1.247 2.936 0.009 4.193
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.238 2.946 0.008 4.193
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 2.937 0.009 4.192
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.235 2.973 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
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 0.140 0.005 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.004 0.000 0.137
74 0.963 2.257 0.008 3.228
75 1.472 3.754 0.005 5.232
76 1.475 3.750 0.006 5.231
77 1.474 3.753 0.006 5.232
78 1.471 3.757 0.005 5.233
79 1.498 3.567 0.001 5.066
80 1.499 3.567 0.001 5.068
--------------------------------------------------
tot 61.80 110.36 5.01 177.17
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 822.078
User time (sec): 820.162
System time (sec): 1.916
Elapsed time (sec): 822.190
Maximum memory used (kb): 1592148.
Average memory used (kb): N/A
Minor page faults: 179323
Major page faults: 0
Voluntary context switches: 8561