./iterations/neb0_image09_iter25_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 13:44:51
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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.352 0.660 0.517- 76 1.62 80 1.69 43 1.69 74 1.73 78 1.81
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.543 0.821- 48 1.62 16 2.39 36 2.40 20 2.40
18 0.851 0.465 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.541 0.436- 43 1.62 6 2.37 27 2.38 38 2.39
27 0.607 0.542 0.312- 52 1.67 26 2.38 30 2.38 5 2.38
28 0.354 0.459 0.069- 36 2.34 33 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37
36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40
38 0.352 0.464 0.560- 23 2.36 20 2.38 40 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.592 0.663 0.744- 77 1.60 75 1.60 56 1.67 74 1.69
43 0.335 0.593 0.523- 26 1.62 11 1.69
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.01 36 1.67
48 0.109 0.605 0.781- 63 0.98 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.540- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.107 0.626 0.705- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.952 0.622 0.534- 51 0.99
67 0.515 0.596 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.752 0.648- 79 0.98
74 0.444 0.689 0.645- 42 1.69 11 1.73
75 0.790 0.681 0.721- 42 1.60
76 0.262 0.682 0.392- 11 1.62
77 0.542 0.680 0.881- 42 1.60
78 0.138 0.663 0.587- 11 1.81
79 0.436 0.790 0.662- 73 0.98
80 0.555 0.658 0.456- 11 1.69
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)
0.849537500 0.308028820 0.062450700
0.850197100 0.385355330 0.444337770
0.099503100 0.307687080 0.192451190
0.099603700 0.383661420 0.317589920
0.860356360 0.543070040 0.439643970
0.102981020 0.537747780 0.304708750
0.847034470 0.459186090 0.066676300
0.845928980 0.230059000 0.442247270
0.099296490 0.458721400 0.192197130
0.095652330 0.229256740 0.313599340
0.352145750 0.659562520 0.516874300
0.850188080 0.308300350 0.565078240
0.849307920 0.384785420 0.939028810
0.099817410 0.309673830 0.694740520
0.100595740 0.388275960 0.813189340
0.852244120 0.537541160 0.950957850
0.103928220 0.543003170 0.820926090
0.851189360 0.464512470 0.559893960
0.845961260 0.229333930 0.942555930
0.101286370 0.466425570 0.690001350
0.096136170 0.230547170 0.814893990
0.349622850 0.308039020 0.062572230
0.350212240 0.384761640 0.443306150
0.599645410 0.308286090 0.192421190
0.600774380 0.384233960 0.318036130
0.350606070 0.541232200 0.435908430
0.607128000 0.542184230 0.312341240
0.354281100 0.459008810 0.069119860
0.345486030 0.229680360 0.442136640
0.602432580 0.461438890 0.199996660
0.595790020 0.229816280 0.313863720
0.349083220 0.307885330 0.564811720
0.351379120 0.384940850 0.939761280
0.599498030 0.308773870 0.693531660
0.600262450 0.386943180 0.812033390
0.354330120 0.537148180 0.953567920
0.601190500 0.541401400 0.819101680
0.351794610 0.463512590 0.560487320
0.346200580 0.229332940 0.942689910
0.601647950 0.465050610 0.690762620
0.595993500 0.230045110 0.814588470
0.592273770 0.662685660 0.743510540
0.335387380 0.592890520 0.522721160
0.113184920 0.589453780 0.208487440
0.334837050 0.178078370 0.540277510
0.084544480 0.177504380 0.215904870
0.363594230 0.589525030 0.046664070
0.109206950 0.604604800 0.780703360
0.334848500 0.177831010 0.041065070
0.084981840 0.180023660 0.713798580
0.873601030 0.591033810 0.540124770
0.616567480 0.591489300 0.209885780
0.834590700 0.178593040 0.540735140
0.585037950 0.178151290 0.215886910
0.861585860 0.590170780 0.043598150
0.596117610 0.596814170 0.743111240
0.834865810 0.177827730 0.040899230
0.584729210 0.179254260 0.714247300
0.013192840 0.594382600 0.149087480
0.933721040 0.175354140 0.600963310
0.183554550 0.173965080 0.155808710
0.263477580 0.594162320 0.106949320
0.107451380 0.626113190 0.705431540
0.933858330 0.174161800 0.100989500
0.184553340 0.176137520 0.654115150
0.952390580 0.621727100 0.533897170
0.515337950 0.595629410 0.151007410
0.433825390 0.174742170 0.600543640
0.683997510 0.174512260 0.155765900
0.763344200 0.594426590 0.105534560
0.433848910 0.174331310 0.101191160
0.684075770 0.175710800 0.654261560
0.441682050 0.752213970 0.648180090
0.444419200 0.688593910 0.645472280
0.790043880 0.680541330 0.720813580
0.261902020 0.681918130 0.391884740
0.541863390 0.680069050 0.880890970
0.137982690 0.663111360 0.587368190
0.435947420 0.790429560 0.661519910
0.555367700 0.657818320 0.455873110
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)
0.84953750 0.30802882 0.06245070
0.85019710 0.38535533 0.44433777
0.09950310 0.30768708 0.19245119
0.09960370 0.38366142 0.31758992
0.86035636 0.54307004 0.43964397
0.10298102 0.53774778 0.30470875
0.84703447 0.45918609 0.06667630
0.84592898 0.23005900 0.44224727
0.09929649 0.45872140 0.19219713
0.09565233 0.22925674 0.31359934
0.35214575 0.65956252 0.51687430
0.85018808 0.30830035 0.56507824
0.84930792 0.38478542 0.93902881
0.09981741 0.30967383 0.69474052
0.10059574 0.38827596 0.81318934
0.85224412 0.53754116 0.95095785
0.10392822 0.54300317 0.82092609
0.85118936 0.46451247 0.55989396
0.84596126 0.22933393 0.94255593
0.10128637 0.46642557 0.69000135
0.09613617 0.23054717 0.81489399
0.34962285 0.30803902 0.06257223
0.35021224 0.38476164 0.44330615
0.59964541 0.30828609 0.19242119
0.60077438 0.38423396 0.31803613
0.35060607 0.54123220 0.43590843
0.60712800 0.54218423 0.31234124
0.35428110 0.45900881 0.06911986
0.34548603 0.22968036 0.44213664
0.60243258 0.46143889 0.19999666
0.59579002 0.22981628 0.31386372
0.34908322 0.30788533 0.56481172
0.35137912 0.38494085 0.93976128
0.59949803 0.30877387 0.69353166
0.60026245 0.38694318 0.81203339
0.35433012 0.53714818 0.95356792
0.60119050 0.54140140 0.81910168
0.35179461 0.46351259 0.56048732
0.34620058 0.22933294 0.94268991
0.60164795 0.46505061 0.69076262
0.59599350 0.23004511 0.81458847
0.59227377 0.66268566 0.74351054
0.33538738 0.59289052 0.52272116
0.11318492 0.58945378 0.20848744
0.33483705 0.17807837 0.54027751
0.08454448 0.17750438 0.21590487
0.36359423 0.58952503 0.04666407
0.10920695 0.60460480 0.78070336
0.33484850 0.17783101 0.04106507
0.08498184 0.18002366 0.71379858
0.87360103 0.59103381 0.54012477
0.61656748 0.59148930 0.20988578
0.83459070 0.17859304 0.54073514
0.58503795 0.17815129 0.21588691
0.86158586 0.59017078 0.04359815
0.59611761 0.59681417 0.74311124
0.83486581 0.17782773 0.04089923
0.58472921 0.17925426 0.71424730
0.01319284 0.59438260 0.14908748
0.93372104 0.17535414 0.60096331
0.18355455 0.17396508 0.15580871
0.26347758 0.59416232 0.10694932
0.10745138 0.62611319 0.70543154
0.93385833 0.17416180 0.10098950
0.18455334 0.17613752 0.65411515
0.95239058 0.62172710 0.53389717
0.51533795 0.59562941 0.15100741
0.43382539 0.17474217 0.60054364
0.68399751 0.17451226 0.15576590
0.76334420 0.59442659 0.10553456
0.43384891 0.17433131 0.10119116
0.68407577 0.17571080 0.65426156
0.44168205 0.75221397 0.64818009
0.44441920 0.68859391 0.64547228
0.79004388 0.68054133 0.72081358
0.26190202 0.68191813 0.39188474
0.54186339 0.68006905 0.88089097
0.13798269 0.66311136 0.58736819
0.43594742 0.79042956 0.66151991
0.55536770 0.65781832 0.45587311
position of ions in cartesian coordinates (Angst):
6.51009082 7.80119950 0.67679447
6.51514540 9.75958616 4.81540394
0.76250221 7.79254453 2.08564358
0.76327311 9.71668586 3.44180454
6.59299682 13.75390045 4.76453601
0.78915385 13.61910783 3.30220795
6.49090985 11.62943875 0.72258840
6.48243837 5.82652025 4.79274865
0.76091893 11.61766992 2.08289027
0.73299337 5.80620205 3.39855758
2.69852810 16.70421229 5.60150118
6.51507628 7.80807632 6.12389981
6.50833152 9.74515250 10.17649936
0.76491079 7.84286135 7.52908365
0.77087522 9.83355462 8.81274431
6.53083192 13.61387493 10.30577747
0.79641234 13.75220688 8.89658948
6.52274918 11.76433572 6.06771642
6.48268573 5.80815698 10.21472368
0.77616758 11.81278727 7.47772403
0.73670108 5.83888374 8.83121804
2.67919486 7.80145783 0.67811153
2.68371142 9.74455025 4.80422401
4.59514274 7.80771517 2.08531847
4.60379415 9.73118612 3.44664023
2.68672938 13.70735494 4.72405299
4.65248258 13.73146625 3.38492323
2.71489150 11.62494892 0.74906989
2.64749400 5.81693073 4.79154972
4.61650110 11.68649362 2.16741580
4.56559850 5.82037307 3.40142274
2.67505962 7.79756544 6.12101146
2.69265333 9.74908896 10.18443733
4.59401335 7.82006879 7.51598292
4.59987118 9.79980037 8.80021698
2.71526714 13.60392224 10.33406348
4.60698292 13.71164014 8.87681787
2.69583728 11.73901256 6.07414681
2.65296966 5.80813191 10.21617565
4.61048841 11.77796476 7.48597411
4.56715779 5.82616846 8.82790704
4.53865313 16.78330956 8.05761703
2.57010703 15.01566389 5.66486512
0.86734736 14.92862432 2.25943259
2.56588980 4.51004841 5.85512785
0.64787280 4.49551143 2.33981721
2.78625894 14.93042881 0.50571066
0.83686378 15.31234209 8.46068530
2.56597754 4.50378373 0.44503284
0.65122434 4.55931522 7.73562080
6.69449205 14.96864048 5.85347256
4.72481826 14.98017631 2.27458677
6.39555199 4.52308305 5.86008730
4.48320431 4.51189520 2.33962257
6.60241860 14.94678321 0.47248449
4.56810886 15.11503503 8.05328972
6.39766019 4.50370066 0.44323559
4.48083841 4.53982924 7.74048369
0.10109805 15.05345260 1.61569978
7.15519770 4.44105402 6.51279564
1.40659687 4.40587441 1.68853950
2.01905504 15.04787375 1.15903759
0.82341067 15.85706787 7.64494501
7.15624977 4.41085658 1.09444947
1.41425070 4.46089406 7.08881595
7.29826425 15.74598488 5.78598244
3.94908624 15.08502956 1.63650656
3.32444735 4.42555515 6.50824757
5.24154132 4.41973240 1.68807556
5.84958294 15.05456670 1.14370547
3.32462758 4.41514962 1.09663491
5.24214103 4.45008686 7.09040263
3.38465372 19.05072145 7.02449616
3.40562877 17.43946708 6.99515092
6.05418526 17.23552583 7.81164418
2.00698137 17.27039494 4.24695682
4.15235334 17.22356477 9.54644447
1.05737515 16.79409093 6.36546179
3.34070867 20.01857712 7.16906326
4.25583822 16.66003834 4.94041542
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2354
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2096516E+04 (-0.1161155E+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 = 24162.15837434
-Hartree energ DENC = -38336.93018903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23026704
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00450885
eigenvalues EBANDS = -539.02505357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.51624281 eV
energy without entropy = 2096.52075166 energy(sigma->0) = 2096.51774576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239198E+04 (-0.2149705E+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 = 24162.15837434
-Hartree energ DENC = -38336.93018903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23026704
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01599905
eigenvalues EBANDS = -2778.24349131
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.68168703 eV
energy without entropy = -142.69768608 energy(sigma->0) = -142.68702004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3237626E+03 (-0.3204052E+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 = 24162.15837434
-Hartree energ DENC = -38336.93018903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23026704
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01498539
eigenvalues EBANDS = -3101.97507361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.44425377 eV
energy without entropy = -466.42926838 energy(sigma->0) = -466.43925864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1277087E+02 (-0.1272318E+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 = 24162.15837434
-Hartree energ DENC = -38336.93018903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23026704
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01705509
eigenvalues EBANDS = -3114.74386896
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.21511882 eV
energy without entropy = -479.19806373 energy(sigma->0) = -479.20943379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4536392E+00 (-0.4534333E+00)
number of electron 325.9999726 magnetization
augmentation part 12.2130418 magnetization
Broyden mixing:
rms(total) = 0.42710E+01 rms(broyden)= 0.42677E+01
rms(prec ) = 0.44550E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38336.93018903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23026704
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01710359
eigenvalues EBANDS = -3115.19745969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66875805 eV
energy without entropy = -479.65165446 energy(sigma->0) = -479.66305685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3255534E+02 (-0.1430890E+02)
number of electron 325.9999769 magnetization
augmentation part 9.4471762 magnetization
Broyden mixing:
rms(total) = 0.27098E+01 rms(broyden)= 0.27079E+01
rms(prec ) = 0.27702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38742.69823524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48455648
PAW double counting = 19889.95805419 -19220.97768753
entropy T*S EENTRO = 0.00881664
eigenvalues EBANDS = -2696.92917524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.11342216 eV
energy without entropy = -447.12223880 energy(sigma->0) = -447.11636104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1832687E+01 (-0.7321380E+01)
number of electron 325.9999773 magnetization
augmentation part 9.1079532 magnetization
Broyden mixing:
rms(total) = 0.13633E+01 rms(broyden)= 0.13615E+01
rms(prec ) = 0.14303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9941
1.1938 0.7944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38797.41427892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.48682810
PAW double counting = 26855.40087114 -26186.44223056
entropy T*S EENTRO = -0.01491348
eigenvalues EBANDS = -2648.00263414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.94610933 eV
energy without entropy = -448.93119584 energy(sigma->0) = -448.94113816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.2681206E+01 (-0.8072658E+00)
number of electron 325.9999774 magnetization
augmentation part 9.0691507 magnetization
Broyden mixing:
rms(total) = 0.89996E+00 rms(broyden)= 0.89805E+00
rms(prec ) = 0.96016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0412
1.4143 1.1843 0.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38805.47388498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03349656
PAW double counting = 30769.27017118 -30099.89768296
entropy T*S EENTRO = -0.01957921
eigenvalues EBANDS = -2640.21767261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26490348 eV
energy without entropy = -446.24532426 energy(sigma->0) = -446.25837707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.5757995E+00 (-0.1742657E+01)
number of electron 325.9999770 magnetization
augmentation part 9.4160288 magnetization
Broyden mixing:
rms(total) = 0.50989E+00 rms(broyden)= 0.50670E+00
rms(prec ) = 0.58921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
2.2061 0.9657 0.9657 0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38824.02977635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.60043331
PAW double counting = 33015.64746491 -32346.13514388
entropy T*S EENTRO = -0.00693120
eigenvalues EBANDS = -2623.95699827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.84070293 eV
energy without entropy = -446.83377172 energy(sigma->0) = -446.83839253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.9215494E+00 (-0.7829480E-01)
number of electron 325.9999772 magnetization
augmentation part 9.2152223 magnetization
Broyden mixing:
rms(total) = 0.27433E+00 rms(broyden)= 0.27209E+00
rms(prec ) = 0.29953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
2.2700 1.0591 1.0591 0.9196 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.21440498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49960771
PAW double counting = 34926.70217139 -34257.44333578
entropy T*S EENTRO = -0.05997895
eigenvalues EBANDS = -2597.44346149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91915355 eV
energy without entropy = -445.85917460 energy(sigma->0) = -445.89916057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8885440E-01 (-0.1727684E+00)
number of electron 325.9999773 magnetization
augmentation part 9.3138181 magnetization
Broyden mixing:
rms(total) = 0.36445E+00 rms(broyden)= 0.36247E+00
rms(prec ) = 0.42694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
2.2775 1.5558 0.9509 0.9509 0.5266 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38856.97416584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93372948
PAW double counting = 34980.42060372 -34311.11210154
entropy T*S EENTRO = -0.00743987
eigenvalues EBANDS = -2593.30888245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00800795 eV
energy without entropy = -446.00056808 energy(sigma->0) = -446.00552800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4554639E-01 (-0.1987005E+00)
number of electron 325.9999774 magnetization
augmentation part 9.1262008 magnetization
Broyden mixing:
rms(total) = 0.33896E+00 rms(broyden)= 0.33593E+00
rms(prec ) = 0.38273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
2.3033 2.3033 0.9519 0.9519 0.9512 0.4891 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38855.53963459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09486602
PAW double counting = 34949.35048201 -34279.99894730
entropy T*S EENTRO = -0.04400954
eigenvalues EBANDS = -2594.86546669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96246156 eV
energy without entropy = -445.91845202 energy(sigma->0) = -445.94779171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1817239E-01 (-0.1699316E+00)
number of electron 325.9999772 magnetization
augmentation part 9.3183272 magnetization
Broyden mixing:
rms(total) = 0.34801E+00 rms(broyden)= 0.34561E+00
rms(prec ) = 0.40209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
2.4163 2.4163 0.9557 0.9557 0.8997 0.6552 0.4602 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38853.98164654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87270208
PAW double counting = 34663.84325791 -33994.35137886
entropy T*S EENTRO = -0.02193757
eigenvalues EBANDS = -2596.38187952
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98063395 eV
energy without entropy = -445.95869639 energy(sigma->0) = -445.97332143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.8358402E-01 (-0.3672950E-01)
number of electron 325.9999773 magnetization
augmentation part 9.2295597 magnetization
Broyden mixing:
rms(total) = 0.33739E-01 rms(broyden)= 0.27572E-01
rms(prec ) = 0.32543E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
2.4893 2.4893 1.1314 0.9715 0.9715 0.7026 0.7026 0.4562 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.78065141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95033175
PAW double counting = 34634.79609809 -33965.29258403
entropy T*S EENTRO = -0.07711711
eigenvalues EBANDS = -2597.53337576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89704993 eV
energy without entropy = -445.81993282 energy(sigma->0) = -445.87134423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9128639E-02 (-0.2050039E-02)
number of electron 325.9999772 magnetization
augmentation part 9.2242546 magnetization
Broyden mixing:
rms(total) = 0.46001E-01 rms(broyden)= 0.45591E-01
rms(prec ) = 0.52178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
2.5633 2.5633 1.2386 0.9264 0.9264 0.7720 0.7163 0.7163 0.4633 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.85536083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98155983
PAW double counting = 34617.64400549 -33948.12960843
entropy T*S EENTRO = -0.07971906
eigenvalues EBANDS = -2597.50730412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90617857 eV
energy without entropy = -445.82645951 energy(sigma->0) = -445.87960555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6043451E-03 (-0.3396624E-03)
number of electron 325.9999773 magnetization
augmentation part 9.2275338 magnetization
Broyden mixing:
rms(total) = 0.26796E-01 rms(broyden)= 0.26795E-01
rms(prec ) = 0.31091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
2.8485 2.3265 1.6757 0.9837 0.9837 0.8769 0.6870 0.6870 0.6185 0.4532
0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.93893031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01224418
PAW double counting = 34590.31913376 -33920.79971667
entropy T*S EENTRO = -0.07907587
eigenvalues EBANDS = -2597.46068655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90678292 eV
energy without entropy = -445.82770704 energy(sigma->0) = -445.88042429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1877228E-02 (-0.1468313E-03)
number of electron 325.9999773 magnetization
augmentation part 9.2259090 magnetization
Broyden mixing:
rms(total) = 0.21487E-01 rms(broyden)= 0.21485E-01
rms(prec ) = 0.25291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
2.9765 2.2176 2.2176 0.8226 0.8226 0.8425 0.8425 0.8413 0.8413 0.4573
0.5928 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38853.15811776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04967149
PAW double counting = 34583.10090170 -33913.58452248
entropy T*S EENTRO = -0.07957952
eigenvalues EBANDS = -2597.27726213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90866014 eV
energy without entropy = -445.82908063 energy(sigma->0) = -445.88213364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2858387E-02 (-0.4542214E-03)
number of electron 325.9999773 magnetization
augmentation part 9.2404116 magnetization
Broyden mixing:
rms(total) = 0.36286E-01 rms(broyden)= 0.36034E-01
rms(prec ) = 0.42275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
3.3636 2.3542 2.3542 0.9693 0.9693 1.0019 1.0019 0.7772 0.7772 0.7158
0.7158 0.4580 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38853.08684146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04813504
PAW double counting = 34569.16021337 -33899.64640742
entropy T*S EENTRO = -0.07916707
eigenvalues EBANDS = -2597.34769953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91151853 eV
energy without entropy = -445.83235146 energy(sigma->0) = -445.88512951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2314050E-02 (-0.5388838E-03)
number of electron 325.9999773 magnetization
augmentation part 9.2238820 magnetization
Broyden mixing:
rms(total) = 0.28858E-01 rms(broyden)= 0.28567E-01
rms(prec ) = 0.32941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
3.2675 2.4986 2.4986 1.8452 0.9237 0.9237 0.9722 0.9722 0.7652 0.7652
0.6361 0.6361 0.4591 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.57271794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04859245
PAW double counting = 34563.52968016 -33894.01714343
entropy T*S EENTRO = -0.07928501
eigenvalues EBANDS = -2597.86320734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91383258 eV
energy without entropy = -445.83454757 energy(sigma->0) = -445.88740424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1462334E-02 (-0.1096521E-03)
number of electron 325.9999773 magnetization
augmentation part 9.2342248 magnetization
Broyden mixing:
rms(total) = 0.53182E-02 rms(broyden)= 0.50753E-02
rms(prec ) = 0.60385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
3.9131 2.6498 2.2073 2.2073 0.9505 0.9505 0.9836 0.9836 0.7581 0.7581
0.2882 0.4588 0.6979 0.6979 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.27183049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03147603
PAW double counting = 34563.82798650 -33894.31168814
entropy T*S EENTRO = -0.07923966
eigenvalues EBANDS = -2598.15224770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91529492 eV
energy without entropy = -445.83605526 energy(sigma->0) = -445.88888170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9877194E-03 (-0.3468078E-04)
number of electron 325.9999773 magnetization
augmentation part 9.2311401 magnetization
Broyden mixing:
rms(total) = 0.80730E-02 rms(broyden)= 0.80515E-02
rms(prec ) = 0.93448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
4.7807 2.6228 2.4934 1.6443 1.1980 1.1980 1.0263 1.0263 0.7732 0.7732
0.2882 0.4590 0.7175 0.7175 0.7043 0.5965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.24655198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04066671
PAW double counting = 34565.62495393 -33896.10963395
entropy T*S EENTRO = -0.07939997
eigenvalues EBANDS = -2598.18656590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91628264 eV
energy without entropy = -445.83688266 energy(sigma->0) = -445.88981598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4803166E-03 (-0.3344631E-04)
number of electron 325.9999773 magnetization
augmentation part 9.2322621 magnetization
Broyden mixing:
rms(total) = 0.56958E-02 rms(broyden)= 0.56324E-02
rms(prec ) = 0.63380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
5.1970 2.9907 2.4107 1.6516 1.2932 1.2932 0.9387 0.9387 0.7965 0.7965
0.2882 0.7624 0.7624 0.6861 0.6861 0.4590 0.6156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.36482922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04977901
PAW double counting = 34572.38190589 -33902.86915137
entropy T*S EENTRO = -0.07951502
eigenvalues EBANDS = -2598.07520079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91676295 eV
energy without entropy = -445.83724794 energy(sigma->0) = -445.89025795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2404661E-03 (-0.5003256E-05)
number of electron 325.9999773 magnetization
augmentation part 9.2331724 magnetization
Broyden mixing:
rms(total) = 0.64499E-02 rms(broyden)= 0.64454E-02
rms(prec ) = 0.73105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
5.9384 2.9714 2.3419 1.7562 1.7562 1.0280 1.0280 0.9753 0.9753 0.2882
0.7880 0.7880 0.7629 0.7629 0.4590 0.6749 0.6749 0.5945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.25894381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04385105
PAW double counting = 34573.30210742 -33903.78815351
entropy T*S EENTRO = -0.07953168
eigenvalues EBANDS = -2598.17658143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91700342 eV
energy without entropy = -445.83747173 energy(sigma->0) = -445.89049286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1250556E-03 (-0.5572310E-05)
number of electron 325.9999773 magnetization
augmentation part 9.2334392 magnetization
Broyden mixing:
rms(total) = 0.42639E-02 rms(broyden)= 0.42628E-02
rms(prec ) = 0.49085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
6.1242 2.9927 2.4036 1.8064 1.8064 0.9900 0.9900 0.9141 0.9141 0.9705
0.9705 0.2882 0.7789 0.7789 0.4590 0.7155 0.7155 0.6585 0.6585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.19742080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04093570
PAW double counting = 34571.06464156 -33901.55069519
entropy T*S EENTRO = -0.07955057
eigenvalues EBANDS = -2598.23528772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91712847 eV
energy without entropy = -445.83757790 energy(sigma->0) = -445.89061162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1161667E-03 (-0.2722171E-05)
number of electron 325.9999773 magnetization
augmentation part 9.2319886 magnetization
Broyden mixing:
rms(total) = 0.14741E-02 rms(broyden)= 0.14093E-02
rms(prec ) = 0.16552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
7.0719 3.1117 2.5381 2.5381 1.5281 0.9815 0.9815 1.1013 1.1013 0.9739
0.9739 0.2882 0.7928 0.7928 0.4590 0.7497 0.7497 0.7071 0.7071 0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.18324883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04175013
PAW double counting = 34572.50688085 -33902.99311022
entropy T*S EENTRO = -0.07953205
eigenvalues EBANDS = -2598.25023308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91724464 eV
energy without entropy = -445.83771259 energy(sigma->0) = -445.89073396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1145026E-03 (-0.1043760E-05)
number of electron 325.9999773 magnetization
augmentation part 9.2321957 magnetization
Broyden mixing:
rms(total) = 0.47129E-03 rms(broyden)= 0.47111E-03
rms(prec ) = 0.53321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
7.2031 3.2790 2.7015 2.3558 1.5045 1.1839 1.1839 0.9823 0.9823 0.9337
0.9337 0.2882 0.7883 0.7883 0.8018 0.8018 0.8457 0.4590 0.7142 0.7142
0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.17119449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04153696
PAW double counting = 34572.54340801 -33903.02943921
entropy T*S EENTRO = -0.07952094
eigenvalues EBANDS = -2598.26239801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91735914 eV
energy without entropy = -445.83783820 energy(sigma->0) = -445.89085216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2746184E-04 (-0.2054524E-06)
number of electron 325.9999773 magnetization
augmentation part 9.2321233 magnetization
Broyden mixing:
rms(total) = 0.38554E-03 rms(broyden)= 0.38549E-03
rms(prec ) = 0.45041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
7.4305 2.9754 2.9754 2.5262 1.6528 1.6528 1.0194 1.0194 1.2376 1.2376
0.9788 0.9788 0.2882 0.7932 0.7932 0.4590 0.7632 0.7632 0.8170 0.6957
0.6957 0.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.18665655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04289287
PAW double counting = 34573.11493866 -33903.60141910
entropy T*S EENTRO = -0.07951930
eigenvalues EBANDS = -2598.24787173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91738660 eV
energy without entropy = -445.83786730 energy(sigma->0) = -445.89088017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2993121E-04 (-0.1954821E-06)
number of electron 325.9999773 magnetization
augmentation part 9.2320091 magnetization
Broyden mixing:
rms(total) = 0.37497E-03 rms(broyden)= 0.37490E-03
rms(prec ) = 0.44039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
7.5800 3.7946 2.9600 2.3940 1.9091 1.9091 1.1835 1.1835 1.0110 1.0110
0.9595 0.9595 0.2882 0.7865 0.7865 0.4590 0.8467 0.8467 0.7652 0.7652
0.6946 0.6946 0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.18598127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04318117
PAW double counting = 34572.37409235 -33902.86089007
entropy T*S EENTRO = -0.07952914
eigenvalues EBANDS = -2598.24853812
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91741654 eV
energy without entropy = -445.83788739 energy(sigma->0) = -445.89090682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1405093E-04 (-0.1031306E-06)
number of electron 325.9999773 magnetization
augmentation part 9.2319364 magnetization
Broyden mixing:
rms(total) = 0.64266E-03 rms(broyden)= 0.64233E-03
rms(prec ) = 0.74142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
7.6160 3.9929 2.9825 2.4476 2.1724 1.7091 1.1280 1.1280 1.0167 1.0167
0.9947 0.9947 0.2882 0.9773 0.9773 0.7999 0.7999 0.4590 0.7667 0.7667
0.6993 0.6993 0.7254 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.17777010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04292455
PAW double counting = 34572.46879400 -33902.95556022
entropy T*S EENTRO = -0.07952810
eigenvalues EBANDS = -2598.25653925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91743059 eV
energy without entropy = -445.83790249 energy(sigma->0) = -445.89092122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3863865E-05 (-0.2967213E-07)
number of electron 325.9999773 magnetization
augmentation part 9.2319364 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24162.15837434
-Hartree energ DENC = -38852.17359234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04277179
PAW double counting = 34572.43763484 -33902.92425145
entropy T*S EENTRO = -0.07952774
eigenvalues EBANDS = -2598.26071810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91743445 eV
energy without entropy = -445.83790671 energy(sigma->0) = -445.89092520
--------------------------------------------------------------------------------------------------------
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 -89.9299 2 -89.9362 3 -89.9264 4 -89.9208 5 -90.0656
6 -90.0870 7 -89.8111 8 -90.2785 9 -89.8079 10 -90.2713
11 -89.8083 12 -89.9010 13 -89.9369 14 -89.9298 15 -90.0196
16 -90.2258 17 -90.2009 18 -89.9119 19 -90.2619 20 -89.9719
21 -90.2769 22 -89.9317 23 -89.9465 24 -89.9306 25 -89.9074
26 -90.0020 27 -90.1506 28 -89.8136 29 -90.2800 30 -89.8329
31 -90.2746 32 -89.9026 33 -89.9490 34 -89.9125 35 -89.9811
36 -90.2046 37 -90.3079 38 -89.9169 39 -90.2633 40 -89.9710
41 -90.2744 42 -90.0619 43 -76.0738 44 -76.8596 45 -77.0491
46 -77.0506 47 -76.8015 48 -76.2393 49 -77.0521 50 -77.0576
51 -76.3579 52 -76.8294 53 -77.0433 54 -77.0502 55 -76.8436
56 -76.5399 57 -77.0523 58 -77.0470 59 -40.0679 60 -40.3596
61 -40.3884 62 -39.9268 63 -39.5465 64 -40.3848 65 -40.3623
66 -39.8747 67 -40.0045 68 -40.3699 69 -40.3845 70 -39.9606
71 -40.3872 72 -40.3560 73 -37.4516 74 -67.9168 75 -80.2457
76 -79.5458 77 -80.2109 78 -79.4170 79 -77.7499 80 -79.2888
E-fermi : -0.9567 XC(G=0): -5.5302 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6409 2.00000
2 -24.1469 2.00000
3 -23.9965 2.00000
4 -23.2027 2.00000
5 -23.0321 2.00000
6 -22.0039 2.00000
7 -21.7900 2.00000
8 -21.7466 2.00000
9 -21.6774 2.00000
10 -21.2610 2.00000
11 -21.2595 2.00000
12 -21.2578 2.00000
13 -21.2531 2.00000
14 -21.0990 2.00000
15 -21.0530 2.00000
16 -20.8218 2.00000
17 -20.7618 2.00000
18 -20.6158 2.00000
19 -20.5363 2.00000
20 -20.4879 2.00000
21 -20.3837 2.00000
22 -20.0822 2.00000
23 -14.8751 2.00000
24 -12.4409 2.00000
25 -11.7471 2.00000
26 -11.4366 2.00000
27 -11.3689 2.00000
28 -11.0068 2.00000
29 -10.9481 2.00000
30 -10.8145 2.00000
31 -10.6365 2.00000
32 -10.4850 2.00000
33 -10.4797 2.00000
34 -10.3688 2.00000
35 -10.3549 2.00000
36 -10.2405 2.00000
37 -10.1744 2.00000
38 -10.1351 2.00000
39 -10.1158 2.00000
40 -10.0620 2.00000
41 -9.7406 2.00000
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45 -9.5574 2.00000
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49 -9.1095 2.00000
50 -8.9037 2.00000
51 -8.8930 2.00000
52 -8.7452 2.00000
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55 -8.3480 2.00000
56 -8.1544 2.00000
57 -7.9261 2.00000
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60 -7.7666 2.00000
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62 -7.6362 2.00000
63 -7.4930 2.00000
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65 -7.1855 2.00000
66 -7.0770 2.00000
67 -7.0311 2.00000
68 -6.9836 2.00000
69 -6.9213 2.00000
70 -6.9160 2.00000
71 -6.8252 2.00000
72 -6.6843 2.00000
73 -6.5805 2.00000
74 -6.5331 2.00000
75 -6.3422 2.00000
76 -6.3252 2.00000
77 -6.2747 2.00000
78 -6.2264 2.00000
79 -6.1105 2.00000
80 -5.9323 2.00000
81 -5.9020 2.00000
82 -5.8797 2.00000
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84 -5.7728 2.00000
85 -5.6520 2.00000
86 -5.5851 2.00000
87 -5.5471 2.00000
88 -5.5060 2.00000
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91 -5.1248 2.00000
92 -5.0915 2.00000
93 -5.0789 2.00000
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95 -5.0518 2.00000
96 -4.9316 2.00000
97 -4.9286 2.00000
98 -4.8404 2.00000
99 -4.8074 2.00000
100 -4.8018 2.00000
101 -4.7765 2.00000
102 -4.7221 2.00000
103 -4.7178 2.00000
104 -4.6738 2.00000
105 -4.6671 2.00000
106 -4.5963 2.00000
107 -4.5800 2.00000
108 -4.5207 2.00000
109 -4.5006 2.00000
110 -4.4763 2.00000
111 -4.4402 2.00000
112 -4.2901 2.00000
113 -4.2676 2.00000
114 -4.2071 2.00000
115 -4.1985 2.00000
116 -4.1826 2.00000
117 -4.1285 2.00000
118 -4.1073 2.00000
119 -4.0707 2.00000
120 -3.9925 2.00000
121 -3.9322 2.00000
122 -3.8696 2.00000
123 -3.8299 2.00000
124 -3.7935 2.00000
125 -3.7265 2.00000
126 -3.6675 2.00000
127 -3.6136 2.00000
128 -3.6072 2.00000
129 -3.5682 2.00000
130 -3.5508 2.00000
131 -3.5177 2.00000
132 -3.4584 2.00000
133 -3.4034 2.00000
134 -3.2860 2.00000
135 -3.2401 2.00000
136 -3.2292 2.00000
137 -3.0347 2.00000
138 -2.6835 2.00000
139 -2.6757 2.00000
140 -2.6101 2.00000
141 -2.5062 2.00000
142 -2.4268 2.00000
143 -2.4116 2.00000
144 -2.3760 2.00000
145 -2.3697 2.00000
146 -2.3238 2.00000
147 -2.3006 2.00000
148 -2.2845 2.00000
149 -2.2601 2.00000
150 -2.1507 2.00000
151 -2.0866 2.00000
152 -2.0438 2.00000
153 -2.0298 2.00000
154 -1.9925 2.00000
155 -1.9482 2.00000
156 -1.9114 2.00000
157 -1.8440 2.00000
158 -1.7261 2.00000
159 -1.6438 2.00001
160 -1.5204 2.00050
161 -1.0937 1.90915
162 -0.9973 1.33566
163 -0.9786 1.18441
164 -0.6594 -0.05651
165 0.2291 -0.00000
166 0.5562 -0.00000
167 0.5633 -0.00000
168 0.6200 -0.00000
169 0.6238 -0.00000
170 0.6315 -0.00000
171 0.8093 -0.00000
172 0.8426 -0.00000
173 0.8913 -0.00000
174 0.9060 -0.00000
175 0.9996 -0.00000
176 1.0993 -0.00000
177 1.1488 -0.00000
178 1.2859 -0.00000
179 1.5301 -0.00000
180 1.5418 -0.00000
181 1.6360 -0.00000
182 1.6528 -0.00000
183 1.9831 -0.00000
184 1.9968 -0.00000
185 2.0536 -0.00000
186 2.1357 -0.00000
187 2.1914 -0.00000
188 2.2344 -0.00000
189 2.3170 -0.00000
190 2.3517 -0.00000
191 2.3853 -0.00000
192 2.4030 -0.00000
193 2.4583 -0.00000
194 2.4901 -0.00000
195 2.5477 -0.00000
196 2.7065 -0.00000
197 2.7245 -0.00000
198 2.7773 -0.00000
199 2.9211 -0.00000
200 2.9961 -0.00000
201 3.0966 -0.00000
202 3.1023 -0.00000
203 3.1119 -0.00000
204 3.1418 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6398 2.00000
2 -24.1464 2.00000
3 -23.9960 2.00000
4 -23.2042 2.00000
5 -23.0298 2.00000
6 -22.0030 2.00000
7 -21.6340 2.00000
8 -21.6307 2.00000
9 -21.6006 2.00000
10 -21.5977 2.00000
11 -21.5145 2.00000
12 -21.4861 2.00000
13 -20.9425 2.00000
14 -20.9394 2.00000
15 -20.9035 2.00000
16 -20.8998 2.00000
17 -20.6806 2.00000
18 -20.6552 2.00000
19 -20.6134 2.00000
20 -20.5114 2.00000
21 -20.3885 2.00000
22 -20.0823 2.00000
23 -14.8740 2.00000
24 -11.9123 2.00000
25 -11.9057 2.00000
26 -11.2704 2.00000
27 -11.2542 2.00000
28 -11.0261 2.00000
29 -11.0184 2.00000
30 -10.9047 2.00000
31 -10.8998 2.00000
32 -10.7223 2.00000
33 -10.7064 2.00000
34 -10.5907 2.00000
35 -10.5552 2.00000
36 -10.3758 2.00000
37 -10.3693 2.00000
38 -10.3370 2.00000
39 -10.3312 2.00000
40 -9.7851 2.00000
41 -9.7563 2.00000
42 -9.6441 2.00000
43 -9.6336 2.00000
44 -9.5859 2.00000
45 -9.4763 2.00000
46 -9.4700 2.00000
47 -9.4321 2.00000
48 -9.3474 2.00000
49 -9.2754 2.00000
50 -8.7455 2.00000
51 -8.7099 2.00000
52 -8.5772 2.00000
53 -8.5454 2.00000
54 -8.5228 2.00000
55 -8.4376 2.00000
56 -8.2676 2.00000
57 -8.0965 2.00000
58 -7.7172 2.00000
59 -7.6437 2.00000
60 -7.6181 2.00000
61 -7.5991 2.00000
62 -7.5138 2.00000
63 -7.4123 2.00000
64 -7.2685 2.00000
65 -7.0170 2.00000
66 -6.9426 2.00000
67 -6.8324 2.00000
68 -6.7542 2.00000
69 -6.7200 2.00000
70 -6.5787 2.00000
71 -6.5035 2.00000
72 -6.4086 2.00000
73 -6.2686 2.00000
74 -6.1836 2.00000
75 -6.1071 2.00000
76 -6.0422 2.00000
77 -6.0248 2.00000
78 -5.9963 2.00000
79 -5.8937 2.00000
80 -5.8479 2.00000
81 -5.8385 2.00000
82 -5.6889 2.00000
83 -5.6352 2.00000
84 -5.5386 2.00000
85 -5.5347 2.00000
86 -5.4534 2.00000
87 -5.4485 2.00000
88 -5.4184 2.00000
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90 -5.2997 2.00000
91 -5.2864 2.00000
92 -5.2424 2.00000
93 -5.1898 2.00000
94 -5.1235 2.00000
95 -5.1022 2.00000
96 -5.0475 2.00000
97 -5.0204 2.00000
98 -4.9963 2.00000
99 -4.9668 2.00000
100 -4.9525 2.00000
101 -4.8809 2.00000
102 -4.8029 2.00000
103 -4.7583 2.00000
104 -4.7265 2.00000
105 -4.6343 2.00000
106 -4.6075 2.00000
107 -4.5847 2.00000
108 -4.5649 2.00000
109 -4.5207 2.00000
110 -4.4567 2.00000
111 -4.4431 2.00000
112 -4.3962 2.00000
113 -4.3654 2.00000
114 -4.2983 2.00000
115 -4.2625 2.00000
116 -4.2119 2.00000
117 -4.1938 2.00000
118 -4.1329 2.00000
119 -4.1108 2.00000
120 -4.0406 2.00000
121 -4.0176 2.00000
122 -3.9768 2.00000
123 -3.9596 2.00000
124 -3.9166 2.00000
125 -3.8743 2.00000
126 -3.8264 2.00000
127 -3.7593 2.00000
128 -3.7477 2.00000
129 -3.6867 2.00000
130 -3.5949 2.00000
131 -3.4704 2.00000
132 -3.4136 2.00000
133 -3.3806 2.00000
134 -3.3649 2.00000
135 -3.3109 2.00000
136 -3.2998 2.00000
137 -3.2445 2.00000
138 -3.1799 2.00000
139 -3.1344 2.00000
140 -3.1047 2.00000
141 -3.0684 2.00000
142 -3.0018 2.00000
143 -2.9588 2.00000
144 -2.9468 2.00000
145 -2.6368 2.00000
146 -2.5514 2.00000
147 -2.4147 2.00000
148 -2.4092 2.00000
149 -2.3000 2.00000
150 -2.2809 2.00000
151 -2.2114 2.00000
152 -2.2100 2.00000
153 -2.1218 2.00000
154 -2.1101 2.00000
155 -2.0000 2.00000
156 -1.9836 2.00000
157 -1.9489 2.00000
158 -1.9351 2.00000
159 -1.8888 2.00000
160 -1.8592 2.00000
161 -1.7948 2.00000
162 -1.7359 2.00000
163 -1.6432 2.00001
164 -0.9832 1.22201
165 0.3093 -0.00000
166 0.3283 -0.00000
167 0.7648 -0.00000
168 0.7774 -0.00000
169 1.4403 -0.00000
170 1.4937 -0.00000
171 1.5454 -0.00000
172 1.5594 -0.00000
173 1.5727 -0.00000
174 1.5897 -0.00000
175 1.7017 -0.00000
176 1.7153 -0.00000
177 1.8842 -0.00000
178 1.9113 -0.00000
179 2.1229 -0.00000
180 2.1529 -0.00000
181 2.1604 -0.00000
182 2.1846 -0.00000
183 2.2796 -0.00000
184 2.2907 -0.00000
185 2.3003 -0.00000
186 2.3276 -0.00000
187 2.3398 -0.00000
188 2.3661 -0.00000
189 2.5027 -0.00000
190 2.5335 -0.00000
191 2.5581 -0.00000
192 2.5945 -0.00000
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195 3.2261 -0.00000
196 3.2396 -0.00000
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199 3.4073 -0.00000
200 3.4189 -0.00000
201 3.4627 -0.00000
202 3.4725 -0.00000
203 3.5484 -0.00000
204 3.6147 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6403 2.00000
2 -24.1465 2.00000
3 -23.9961 2.00000
4 -23.2022 2.00000
5 -23.0315 2.00000
6 -22.0034 2.00000
7 -21.7733 2.00000
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10 -21.2602 2.00000
11 -21.2596 2.00000
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106 -4.5975 2.00000
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128 -3.5057 2.00000
129 -3.4923 2.00000
130 -3.4908 2.00000
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136 -3.0678 2.00000
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138 -3.0130 2.00000
139 -2.8969 2.00000
140 -2.8119 2.00000
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145 -2.3407 2.00000
146 -2.2940 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, 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 30384.92870-36126.47176 29903.63569 27.97947 109.78008 2.22548
Hartree 34782.54465-29748.69222 33818.41067 -4.08961 96.89546 12.05092
E(xc) -1328.13920 -1329.71236 -1327.50155 0.26034 -0.11540 -0.24946
Local -69424.57298 61607.84889-67943.28205 -23.77453 -210.67747 -21.50472
n-local 888.97467 907.27683 907.64952 -1.36937 1.03997 4.27009
augment -22.52792 -20.63986 -24.04341 0.01137 -0.13034 0.79645
Kinetic 4565.49343 4546.84504 4503.65347 0.35500 2.99131 1.56802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7419856 -18.9887807 -16.9210150 -0.6273190 -0.2163852 -0.8432265
in kB -6.6592704 -14.4648403 -12.8897049 -0.4778647 -0.1648330 -0.6423339
external PRESSURE = -11.3379385 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.808E+00 -.468E+01 -.170E-04 -.314E-03 -.276E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.868E+00 0.471E+01 0.292E-05 -.444E-03 -.982E-05
0.397E+02 -.856E+02 -.278E+02 -.447E+02 0.866E+02 0.322E+02 0.496E+01 -.104E+01 -.433E+01 -.567E-04 0.936E-03 0.165E-03
0.921E+01 -.102E+03 0.197E+02 -.920E+01 0.107E+03 -.267E+02 0.120E+00 -.452E+01 0.630E+01 0.660E-03 0.163E-02 -.572E-03
-.416E+02 0.111E+03 -.308E+02 0.469E+02 -.112E+03 0.355E+02 -.530E+01 0.889E+00 -.470E+01 -.305E-04 -.436E-03 -.126E-06
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.346E+02 -.529E+01 0.920E+00 0.463E+01 -.222E-04 -.313E-03 0.199E-04
-.252E+02 -.123E+03 0.244E+02 0.300E+02 0.130E+03 -.247E+02 -.471E+01 -.631E+01 0.318E+00 -.691E-04 0.117E-02 0.324E-03
0.378E+02 -.844E+02 0.312E+02 -.430E+02 0.854E+02 -.356E+02 0.519E+01 -.973E+00 0.440E+01 0.122E-03 0.929E-03 0.221E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.359E+02 -.529E+01 0.829E+00 -.470E+01 -.590E-05 -.321E-03 -.193E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.885E+00 0.470E+01 -.528E-05 -.444E-03 -.883E-05
0.329E+02 -.851E+02 -.323E+02 -.378E+02 0.861E+02 0.367E+02 0.487E+01 -.973E+00 -.445E+01 -.181E-03 0.904E-03 0.175E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.358E+02 -.531E+01 0.859E+00 -.471E+01 -.182E-04 -.442E-03 0.946E-05
-.413E+02 0.110E+03 0.304E+02 0.466E+02 -.111E+03 -.350E+02 -.528E+01 0.860E+00 0.466E+01 -.181E-04 -.314E-03 0.792E-05
-.158E+01 -.565E+02 0.107E+02 0.179E+01 0.498E+02 -.116E+02 -.301E+00 0.673E+01 0.105E+01 0.318E-04 -.259E-02 0.716E-05
0.271E+02 -.593E+03 -.559E+02 -.322E+02 0.606E+03 0.563E+02 0.514E+01 -.133E+02 -.582E+00 0.169E-04 0.106E-02 0.151E-02
-.201E+03 -.823E+03 -.585E+02 0.246E+03 0.838E+03 0.510E+02 -.448E+02 -.147E+02 0.744E+01 -.724E-02 0.503E-02 -.468E-02
0.120E+03 -.862E+03 0.335E+03 -.139E+03 0.878E+03 -.372E+03 0.192E+02 -.165E+02 0.371E+02 0.366E-02 0.376E-02 0.728E-02
0.458E+02 -.805E+03 -.325E+03 -.579E+02 0.819E+03 0.368E+03 0.122E+02 -.148E+02 -.432E+02 -.315E-02 0.500E-02 -.107E-01
0.180E+03 -.762E+03 -.315E+02 -.201E+03 0.773E+03 0.386E+02 0.211E+02 -.105E+02 -.726E+01 0.866E-02 0.803E-02 0.378E-02
0.142E+02 -.825E+03 -.283E+02 -.165E+02 0.871E+03 0.353E+02 0.238E+01 -.457E+02 -.709E+01 0.147E-03 -.948E-02 -.601E-03
-.234E+03 -.694E+03 0.233E+03 0.267E+03 0.696E+03 -.247E+03 -.333E+02 -.152E+01 0.136E+02 -.334E-02 0.955E-02 0.129E-01
-----------------------------------------------------------------------------------------------
-.807E+02 0.669E+02 0.420E+02 -.568E-13 0.261E-11 0.114E-12 0.807E+02 -.669E+02 -.419E+02 -.188E-02 0.102E+00 0.993E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51009 7.80120 0.67679 0.002370 -0.000115 0.002488
6.51515 9.75959 4.81540 0.002663 -0.002101 -0.005474
0.76250 7.79254 2.08564 0.001223 0.000542 -0.000236
0.76327 9.71669 3.44180 0.001524 -0.006060 0.013456
6.59300 13.75390 4.76454 -0.025406 -0.020052 0.043340
0.78915 13.61911 3.30221 0.052871 0.022696 0.026053
6.49091 11.62944 0.72259 0.029647 -0.021273 -0.002195
6.48244 5.82652 4.79275 0.000143 -0.002793 -0.002289
0.76092 11.61767 2.08289 0.007354 -0.010966 0.009075
0.73299 5.80620 3.39856 0.001883 -0.002076 0.003336
2.69853 16.70421 5.60150 -0.444601 -0.163299 0.224466
6.51508 7.80808 6.12390 0.000132 -0.004572 0.007081
6.50833 9.74515 10.17650 0.008218 -0.013799 -0.010033
0.76491 7.84286 7.52908 0.002373 -0.006827 -0.000712
0.77088 9.83355 8.81274 0.001163 0.011919 0.003399
6.53083 13.61387 10.30578 0.034076 0.028494 -0.004172
0.79641 13.75221 8.89659 0.003052 0.366018 -0.135136
6.52275 11.76434 6.06772 0.006685 -0.019010 0.017536
6.48269 5.80816 10.21472 0.000538 -0.000364 -0.001215
0.77617 11.81279 7.47772 0.002264 0.062958 0.028726
0.73670 5.83888 8.83122 0.001178 -0.000591 0.001460
2.67919 7.80146 0.67811 0.000704 0.000401 0.002959
2.68371 9.74455 4.80422 -0.001647 0.048557 0.007597
4.59514 7.80772 2.08532 0.001389 -0.009436 0.000417
4.60379 9.73119 3.44664 -0.001339 -0.019205 0.010146
2.68673 13.70735 4.72405 0.064777 -0.012253 -0.011905
4.65248 13.73147 3.38492 -0.018417 0.000142 -0.011952
2.71489 11.62495 0.74907 -0.017174 -0.017857 -0.005887
2.64749 5.81693 4.79155 0.002061 0.002168 -0.006019
4.61650 11.68649 2.16742 0.005500 -0.041316 -0.038712
4.56560 5.82037 3.40142 0.001037 -0.005015 0.001175
2.67506 7.79757 6.12101 0.001779 0.012838 0.001719
2.69265 9.74909 10.18444 -0.006758 -0.002357 -0.006098
4.59401 7.82007 7.51598 -0.000804 0.001567 0.003225
4.59987 9.79980 8.80022 -0.002135 -0.007645 0.010445
2.71527 13.60392 10.33406 -0.020215 0.014591 -0.012915
4.60698 13.71164 8.87682 -0.010613 0.110635 -0.064114
2.69584 11.73901 6.07415 -0.010696 0.116614 -0.022683
2.65297 5.80813 10.21618 0.001470 -0.001175 -0.000535
4.61049 11.77796 7.48597 -0.007889 -0.012651 -0.006577
4.56716 5.82617 8.82791 0.001896 -0.002696 0.000301
4.53865 16.78331 8.05762 -0.105416 0.031620 0.068848
2.57011 15.01566 5.66487 -0.166476 -0.300562 0.111146
0.86735 14.92862 2.25943 0.004963 0.010393 -0.007049
2.56589 4.51005 5.85513 0.000246 0.011074 -0.002613
0.64787 4.49551 2.33982 0.000467 0.003100 0.004019
2.78626 14.93043 0.50571 0.026568 -0.005960 0.009873
0.83686 15.31234 8.46069 -0.013518 -0.841875 0.837187
2.56598 4.50378 0.44503 -0.000374 0.004608 -0.004480
0.65122 4.55932 7.73562 -0.001085 0.004664 0.005742
6.69449 14.96864 5.85347 0.025019 -0.092376 -0.008236
4.72482 14.98018 2.27459 0.036569 -0.002644 -0.013522
6.39555 4.52308 5.86009 -0.000791 0.000546 -0.003815
4.48320 4.51190 2.33962 -0.001280 0.003877 0.002943
6.60242 14.94678 0.47248 0.001827 -0.011639 0.013546
4.56811 15.11504 8.05329 -0.003374 0.098604 0.060345
6.39766 4.50370 0.44324 -0.001019 0.003499 -0.004432
4.48084 4.53983 7.74048 0.000189 0.002447 0.005311
0.10110 15.05345 1.61570 -0.026448 0.009815 -0.027422
7.15520 4.44105 6.51280 0.004851 -0.002301 0.002241
1.40660 4.40587 1.68854 0.004114 -0.003870 -0.003041
2.01906 15.04787 1.15904 0.003105 0.003322 -0.003668
0.82341 15.85707 7.64495 0.130973 0.450918 -0.759883
7.15625 4.41086 1.09445 0.004793 -0.003571 0.001990
1.41425 4.46089 7.08882 0.003700 -0.003109 -0.002554
7.29826 15.74598 5.78598 0.056865 0.136470 -0.002245
3.94909 15.08503 1.63651 -0.025924 0.010971 0.009256
3.32445 4.42556 6.50825 0.005854 -0.002747 0.002292
5.24154 4.41973 1.68808 0.004092 -0.002044 -0.002170
5.84958 15.05457 1.14371 -0.031615 0.028885 0.015260
3.32463 4.41515 1.09663 0.004456 -0.003406 0.003379
5.24214 4.45009 7.09040 0.004963 -0.005573 -0.003246
3.38465 19.05072 7.02450 -0.090114 0.007331 0.165176
3.40563 17.43947 6.99515 0.073674 0.048061 -0.213152
6.05419 17.23553 7.81164 -0.288464 -0.018662 -0.009884
2.00698 17.27039 4.24696 0.289351 0.104436 0.174309
4.15235 17.22356 9.54644 0.124607 -0.096651 0.060397
1.05738 16.79409 6.36546 0.309782 -0.121333 -0.143003
3.34071 20.01858 7.16906 0.030272 0.163010 -0.060563
4.25584 16.66004 4.94042 -0.067675 -0.013963 -0.347821
-----------------------------------------------------------------------------------
total drift: 0.021664 0.023115 0.059678
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9174344509 eV
energy without entropy= -445.8379067119 energy(sigma->0) = -445.89092520
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.173 1.797
6 0.714 0.920 0.153 1.788
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.888 0.452 1.937
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.718 0.905 0.153 1.776
17 0.708 0.899 0.179 1.785
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.725 0.924 0.057 1.705
25 0.723 0.935 0.063 1.721
26 0.706 0.923 0.184 1.813
27 0.715 0.903 0.153 1.770
28 0.727 0.938 0.059 1.724
29 0.707 0.914 0.148 1.769
30 0.728 0.929 0.058 1.716
31 0.707 0.915 0.148 1.769
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.907 0.154 1.779
37 0.707 0.903 0.175 1.785
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.628 0.945 0.475 2.048
43 1.242 2.959 0.006 4.208
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.240 2.960 0.008 4.209
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.947 0.009 4.200
52 1.247 2.939 0.009 4.195
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.963 0.005 4.205
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.139 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.139
74 1.009 2.076 0.006 3.091
75 1.475 3.745 0.006 5.226
76 1.474 3.748 0.005 5.227
77 1.474 3.748 0.006 5.228
78 1.471 3.733 0.003 5.207
79 1.471 3.743 0.007 5.220
80 1.476 3.729 0.004 5.209
--------------------------------------------------
tot 61.81 110.32 5.02 177.15
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 821.891
User time (sec): 820.091
System time (sec): 1.800
Elapsed time (sec): 821.883
Maximum memory used (kb): 1601008.
Average memory used (kb): N/A
Minor page faults: 175448
Major page faults: 0
Voluntary context switches: 8711