./iterations/neb0_image08_iter22_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 13:02:00
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 0.849 0.308 0.063- 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 2.36 18 2.36
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.847 0.459 0.066- 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 2.35 7 2.36 28 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.347 0.662 0.518- 76 1.62 43 1.70 74 1.73 78 1.77 80 1.79
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 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.950- 55 1.67 7 2.35 37 2.38 17 2.38
17 0.103 0.543 0.822- 48 1.60 16 2.38 36 2.39 20 2.42
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.42
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 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 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.351 0.541 0.435- 43 1.63 6 2.37 27 2.37 38 2.40
27 0.607 0.541 0.311- 52 1.68 30 2.37 26 2.37 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 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 0.199- 25 2.33 7 2.37 27 2.37 28 2.37
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 0.693- 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 2.38
36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.37 17 2.39
37 0.601 0.541 0.821- 56 1.64 36 2.37 16 2.38 40 2.38
38 0.351 0.463 0.561- 23 2.37 40 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.598 0.661 0.745- 77 1.60 75 1.60 56 1.66 74 1.70
43 0.348 0.595 0.519- 26 1.63 11 1.70
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.67
48 0.113 0.603 0.779- 63 0.99 17 1.60
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 0.868 0.592 0.537- 66 0.98 5 1.64
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 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 0.595 0.596 0.743- 37 1.64 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.093 0.626 0.707- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.621 0.531- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 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 0.751 0.649- 79 0.99
74 0.444 0.687 0.649- 42 1.70 11 1.73
75 0.794 0.680 0.720- 42 1.60
76 0.273 0.680 0.385- 11 1.62
77 0.544 0.680 0.880- 42 1.60
78 0.135 0.665 0.581- 11 1.77
79 0.435 0.789 0.661- 73 0.99
80 0.567 0.676 0.471- 11 1.79
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)
0.849338070 0.307827840 0.062583350
0.849924890 0.385280260 0.444451410
0.099259220 0.307546590 0.192520180
0.099322650 0.383575610 0.317510180
0.859668080 0.542708510 0.438479060
0.102945500 0.537707490 0.305477480
0.847220950 0.459063280 0.066487750
0.845667240 0.229884800 0.442229170
0.099300780 0.458673990 0.192236960
0.095404920 0.229118950 0.313680270
0.347218480 0.661901920 0.517872430
0.849857440 0.308132830 0.564999340
0.849348980 0.384556500 0.939120810
0.099544890 0.309339370 0.694528100
0.100406400 0.387804220 0.812975040
0.851243400 0.537315540 0.950411370
0.102575780 0.542749280 0.822056920
0.850986000 0.464376240 0.560259210
0.845668080 0.229136580 0.942588210
0.100684930 0.465817840 0.690311040
0.095827980 0.230293570 0.814897640
0.349348830 0.307845010 0.062720380
0.349914720 0.384766680 0.443433180
0.599396150 0.308054840 0.192477940
0.600477340 0.384069850 0.317941180
0.351443480 0.541165860 0.434870340
0.607180800 0.540997490 0.311368030
0.353571500 0.458942290 0.068550710
0.345326540 0.229548770 0.442066880
0.601937600 0.460872560 0.198885000
0.595591900 0.229563040 0.313923760
0.348880090 0.307800740 0.564785680
0.351064930 0.384697300 0.939767820
0.599275950 0.308575800 0.693482320
0.600103840 0.386674220 0.812115290
0.353092140 0.537069960 0.952604810
0.600696160 0.540674300 0.821133820
0.351421240 0.463471380 0.561221400
0.345812260 0.229148140 0.942735150
0.601380870 0.464868120 0.691100800
0.595647320 0.229885110 0.814650870
0.597591940 0.661261380 0.745022880
0.348456020 0.594655370 0.519095460
0.112869740 0.589428040 0.209276800
0.334606540 0.178040820 0.540449630
0.084305480 0.177376000 0.215950580
0.363265190 0.589328860 0.046488240
0.112854020 0.603119150 0.779356240
0.334564650 0.177633480 0.041058030
0.084724340 0.179703840 0.713990550
0.867763090 0.591796420 0.536723670
0.615341340 0.591237150 0.210921390
0.834370980 0.178484640 0.540876840
0.584768150 0.177906310 0.215920580
0.861761020 0.589970030 0.043555790
0.595477770 0.595913280 0.743032770
0.834608320 0.177624640 0.040919360
0.584485780 0.179061660 0.714394530
0.013120500 0.594103690 0.149707650
0.933532630 0.175243780 0.601111930
0.183322980 0.173856500 0.155826660
0.263238550 0.593957990 0.106604930
0.092609200 0.625926320 0.706928320
0.933601020 0.174031960 0.101063420
0.184260230 0.175917910 0.654217420
0.950361380 0.621393370 0.530743930
0.515037480 0.595083890 0.151055520
0.433618510 0.174702680 0.600736550
0.683722980 0.174305560 0.155755140
0.763459780 0.594153210 0.105101380
0.433588680 0.174155780 0.101191990
0.683834180 0.175574420 0.654363460
0.442132560 0.750644200 0.648656950
0.444120990 0.687459480 0.649458720
0.794480240 0.679753880 0.720299150
0.272650710 0.679650780 0.384663880
0.543651000 0.680477060 0.880378000
0.135025670 0.664855550 0.581468280
0.435167280 0.789322360 0.661498990
0.566713450 0.675820190 0.470874480
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)
0.84933807 0.30782784 0.06258335
0.84992489 0.38528026 0.44445141
0.09925922 0.30754659 0.19252018
0.09932265 0.38357561 0.31751018
0.85966808 0.54270851 0.43847906
0.10294550 0.53770749 0.30547748
0.84722095 0.45906328 0.06648775
0.84566724 0.22988480 0.44222917
0.09930078 0.45867399 0.19223696
0.09540492 0.22911895 0.31368027
0.34721848 0.66190192 0.51787243
0.84985744 0.30813283 0.56499934
0.84934898 0.38455650 0.93912081
0.09954489 0.30933937 0.69452810
0.10040640 0.38780422 0.81297504
0.85124340 0.53731554 0.95041137
0.10257578 0.54274928 0.82205692
0.85098600 0.46437624 0.56025921
0.84566808 0.22913658 0.94258821
0.10068493 0.46581784 0.69031104
0.09582798 0.23029357 0.81489764
0.34934883 0.30784501 0.06272038
0.34991472 0.38476668 0.44343318
0.59939615 0.30805484 0.19247794
0.60047734 0.38406985 0.31794118
0.35144348 0.54116586 0.43487034
0.60718080 0.54099749 0.31136803
0.35357150 0.45894229 0.06855071
0.34532654 0.22954877 0.44206688
0.60193760 0.46087256 0.19888500
0.59559190 0.22956304 0.31392376
0.34888009 0.30780074 0.56478568
0.35106493 0.38469730 0.93976782
0.59927595 0.30857580 0.69348232
0.60010384 0.38667422 0.81211529
0.35309214 0.53706996 0.95260481
0.60069616 0.54067430 0.82113382
0.35142124 0.46347138 0.56122140
0.34581226 0.22914814 0.94273515
0.60138087 0.46486812 0.69110080
0.59564732 0.22988511 0.81465087
0.59759194 0.66126138 0.74502288
0.34845602 0.59465537 0.51909546
0.11286974 0.58942804 0.20927680
0.33460654 0.17804082 0.54044963
0.08430548 0.17737600 0.21595058
0.36326519 0.58932886 0.04648824
0.11285402 0.60311915 0.77935624
0.33456465 0.17763348 0.04105803
0.08472434 0.17970384 0.71399055
0.86776309 0.59179642 0.53672367
0.61534134 0.59123715 0.21092139
0.83437098 0.17848464 0.54087684
0.58476815 0.17790631 0.21592058
0.86176102 0.58997003 0.04355579
0.59547777 0.59591328 0.74303277
0.83460832 0.17762464 0.04091936
0.58448578 0.17906166 0.71439453
0.01312050 0.59410369 0.14970765
0.93353263 0.17524378 0.60111193
0.18332298 0.17385650 0.15582666
0.26323855 0.59395799 0.10660493
0.09260920 0.62592632 0.70692832
0.93360102 0.17403196 0.10106342
0.18426023 0.17591791 0.65421742
0.95036138 0.62139337 0.53074393
0.51503748 0.59508389 0.15105552
0.43361851 0.17470268 0.60073655
0.68372298 0.17430556 0.15575514
0.76345978 0.59415321 0.10510138
0.43358868 0.17415578 0.10119199
0.68383418 0.17557442 0.65436346
0.44213256 0.75064420 0.64865695
0.44412099 0.68745948 0.64945872
0.79448024 0.67975388 0.72029915
0.27265071 0.67965078 0.38466388
0.54365100 0.68047706 0.88037800
0.13502567 0.66485555 0.58146828
0.43516728 0.78932236 0.66149899
0.56671345 0.67582019 0.47087448
position of ions in cartesian coordinates (Angst):
6.50856256 7.79610944 0.67823204
6.51305942 9.75768492 4.81663549
0.76063333 7.78898645 2.08639125
0.76111940 9.71451261 3.44094037
6.58772246 13.74474427 4.75191158
0.78888166 13.61808743 3.31053887
6.49233886 11.62632844 0.72054503
6.48043263 5.82210842 4.79255249
0.76095181 11.61646921 2.08332192
0.73109744 5.80271235 3.39943464
2.66076993 16.76346041 5.61231817
6.51254255 7.80383368 6.12304475
6.50864617 9.73935483 10.17749639
0.76282245 7.83439075 7.52678160
0.76942428 9.82160724 8.81042188
6.52316330 13.60816083 10.29985512
0.78604846 13.74577682 8.90884458
6.52119082 11.76088553 6.07167473
6.48043906 5.80315885 10.21507350
0.77155869 11.79739578 7.48108022
0.73433939 5.83246101 8.83125760
2.67709502 7.79654429 0.67971707
2.68143149 9.74467789 4.80560066
4.59323264 7.80185849 2.08593348
4.60151790 9.72702984 3.44561123
2.69314653 13.70567480 4.71280294
4.65288719 13.70141063 3.37437630
2.70945376 11.62326422 0.74290187
2.64627181 5.81359806 4.79079372
4.61270802 11.67215063 2.15536846
4.56408029 5.81395946 3.40207341
2.67350302 7.79542310 6.12072926
2.69024567 9.74292076 10.18450820
4.59231153 7.81505243 7.51544821
4.59865574 9.79298863 8.80110455
2.70578038 13.60194122 10.32362600
4.60319474 13.69322546 8.89884070
2.69297610 11.73796886 6.08210223
2.64999393 5.80345162 10.21666593
4.60844174 11.77334298 7.48963906
4.56450498 5.82211627 8.82858329
4.57940680 16.74723796 8.07400666
2.67025333 15.06036083 5.62557246
0.86493210 14.92797243 2.26798709
2.56412338 4.50909742 5.85699316
0.64604132 4.49226005 2.34031258
2.78373748 14.92546057 0.50380514
0.86481164 15.27471622 8.44608621
2.56380237 4.49878104 0.44495655
0.64925109 4.55121539 7.73770123
6.64975533 14.98795449 5.81661396
4.71542222 14.97379031 2.28580994
6.39386826 4.52033769 5.86162294
4.48113681 4.50569079 2.33998746
6.60376087 14.94169897 0.47202542
4.56320570 15.09221891 8.05243932
6.39568702 4.49855716 0.44345374
4.47897298 4.53495141 7.74207926
0.10054370 15.04638887 1.62242073
7.15375390 4.43825902 6.51440627
1.40482233 4.40312449 1.68873403
2.01722333 15.04269885 1.15530534
0.70967356 15.85233517 7.66116601
7.15427798 4.40756823 1.09525056
1.41200457 4.45533217 7.08992428
7.28271429 15.73753277 5.75180996
3.94678371 15.07121361 1.63702794
3.32286200 4.42455501 6.51033818
5.23943757 4.41449747 1.68795895
5.85046864 15.04764303 1.13901098
3.32263341 4.41070412 1.09664391
5.24028970 4.44663288 7.09150695
3.38810602 19.01096514 7.02966402
3.40334356 17.41073628 7.03835301
6.08818153 17.21558272 7.80606917
2.08934966 17.21297158 4.16870248
4.16605198 17.23389812 9.54088528
1.03471521 16.83826463 6.30152293
3.33473038 19.99053595 7.16883654
4.34278184 17.11595730 5.10298917
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2100528E+04 (-0.1160246E+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 = 23848.60511686
-Hartree energ DENC = -38027.20356185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01634682
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00246733
eigenvalues EBANDS = -530.97958530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.52813676 eV
energy without entropy = 2100.52566942 energy(sigma->0) = 2100.52731431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2240259E+04 (-0.2150889E+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 = 23848.60511686
-Hartree energ DENC = -38027.20356185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01634682
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01922079
eigenvalues EBANDS = -2771.25497654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.73050103 eV
energy without entropy = -139.74972182 energy(sigma->0) = -139.73690796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3263904E+03 (-0.3230248E+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 = 23848.60511686
-Hartree energ DENC = -38027.20356185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01634682
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02240891
eigenvalues EBANDS = -3097.60370277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.12085696 eV
energy without entropy = -466.09844805 energy(sigma->0) = -466.11338732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1247988E+02 (-0.1243070E+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 = 23848.60511686
-Hartree energ DENC = -38027.20356185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01634682
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02462116
eigenvalues EBANDS = -3110.08137461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.60074105 eV
energy without entropy = -478.57611989 energy(sigma->0) = -478.59253400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4679348E+00 (-0.4677118E+00)
number of electron 325.9999941 magnetization
augmentation part 12.2140166 magnetization
Broyden mixing:
rms(total) = 0.42674E+01 rms(broyden)= 0.42640E+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 = 23848.60511686
-Hartree energ DENC = -38027.20356185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.01634682
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02469238
eigenvalues EBANDS = -3110.54923818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.06867584 eV
energy without entropy = -479.04398346 energy(sigma->0) = -479.06044505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3141156E+02 (-0.1448020E+02)
number of electron 325.9999937 magnetization
augmentation part 9.3969480 magnetization
Broyden mixing:
rms(total) = 0.26949E+01 rms(broyden)= 0.26928E+01
rms(prec ) = 0.27517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
0.9065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38432.95911148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32523864
PAW double counting = 19866.62905545 -19197.65677995
entropy T*S EENTRO = 0.01944165
eigenvalues EBANDS = -2693.50195153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.65711616 eV
energy without entropy = -447.67655781 energy(sigma->0) = -447.66359671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7425166E-01 (-0.4052565E+01)
number of electron 325.9999936 magnetization
augmentation part 9.1124305 magnetization
Broyden mixing:
rms(total) = 0.13443E+01 rms(broyden)= 0.13423E+01
rms(prec ) = 0.14121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9999
1.1963 0.8034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38481.38425328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19586887
PAW double counting = 26783.85242952 -26114.78657869
entropy T*S EENTRO = -0.01207762
eigenvalues EBANDS = -2649.08374769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.73136782 eV
energy without entropy = -447.71929020 energy(sigma->0) = -447.72734195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.6673585E+00 (-0.7806962E+00)
number of electron 325.9999935 magnetization
augmentation part 8.9909785 magnetization
Broyden mixing:
rms(total) = 0.99159E+00 rms(broyden)= 0.98877E+00
rms(prec ) = 0.10685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0227
1.2846 1.2846 0.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38489.74100629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.84146970
PAW double counting = 30695.94827766 -30026.56384839
entropy T*S EENTRO = 0.00560095
eigenvalues EBANDS = -2643.04149401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.06400932 eV
energy without entropy = -447.06961027 energy(sigma->0) = -447.06587630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1191032E+01 (-0.8475893E+00)
number of electron 325.9999940 magnetization
augmentation part 9.4323932 magnetization
Broyden mixing:
rms(total) = 0.58146E+00 rms(broyden)= 0.57631E+00
rms(prec ) = 0.67246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1411
2.2322 0.9605 0.9605 0.4113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38504.52941290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.10585870
PAW double counting = 32712.37575689 -32042.78557110
entropy T*S EENTRO = 0.01135015
eigenvalues EBANDS = -2628.53795014
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87297734 eV
energy without entropy = -445.88432748 energy(sigma->0) = -445.87676072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4664483E+00 (-0.6279061E+00)
number of electron 325.9999934 magnetization
augmentation part 9.0635901 magnetization
Broyden mixing:
rms(total) = 0.65058E+00 rms(broyden)= 0.64542E+00
rms(prec ) = 0.73243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
2.2702 1.0352 1.0352 0.6649 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38535.40094869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22419135
PAW double counting = 34832.13317356 -34162.80253609
entropy T*S EENTRO = 0.00725490
eigenvalues EBANDS = -2600.98755175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.33942565 eV
energy without entropy = -446.34668055 energy(sigma->0) = -446.34184395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7322740E+00 (-0.7576641E-01)
number of electron 325.9999935 magnetization
augmentation part 9.0951766 magnetization
Broyden mixing:
rms(total) = 0.32769E+00 rms(broyden)= 0.32757E+00
rms(prec ) = 0.37292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
2.2759 1.2596 1.0190 0.7684 0.7684 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38539.82849013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45923449
PAW double counting = 34829.21513598 -34159.79302743
entropy T*S EENTRO = -0.02764346
eigenvalues EBANDS = -2596.11935221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60715169 eV
energy without entropy = -445.57950823 energy(sigma->0) = -445.59793720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1810947E-01 (-0.1641163E+00)
number of electron 325.9999937 magnetization
augmentation part 9.3133682 magnetization
Broyden mixing:
rms(total) = 0.38265E+00 rms(broyden)= 0.37848E+00
rms(prec ) = 0.43247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9905
2.3214 1.2505 0.8994 0.8994 0.5904 0.5904 0.3821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38538.97291966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39972094
PAW double counting = 34653.39257432 -33983.81784385
entropy T*S EENTRO = -0.05063165
eigenvalues EBANDS = -2597.06315234
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62526116 eV
energy without entropy = -445.57462952 energy(sigma->0) = -445.60838395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3992688E-01 (-0.1209552E+00)
number of electron 325.9999935 magnetization
augmentation part 9.1492266 magnetization
Broyden mixing:
rms(total) = 0.19936E+00 rms(broyden)= 0.19590E+00
rms(prec ) = 0.22382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9984
2.2640 1.5260 1.0537 0.8634 0.8634 0.3940 0.5114 0.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38539.59807674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56789589
PAW double counting = 34703.04308140 -34033.52280654
entropy T*S EENTRO = -0.04471337
eigenvalues EBANDS = -2596.51770600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58533429 eV
energy without entropy = -445.54062092 energy(sigma->0) = -445.57042983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1171235E-02 (-0.3876855E-01)
number of electron 325.9999937 magnetization
augmentation part 9.2637637 magnetization
Broyden mixing:
rms(total) = 0.18421E+00 rms(broyden)= 0.18255E+00
rms(prec ) = 0.21016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
2.7260 2.5655 0.9918 0.9918 0.8633 0.8633 0.6388 0.3876 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38540.06531979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52803534
PAW double counting = 34595.95800752 -33926.39603634
entropy T*S EENTRO = -0.07584457
eigenvalues EBANDS = -2596.02233875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58650552 eV
energy without entropy = -445.51066095 energy(sigma->0) = -445.56122400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6308648E-02 (-0.2164411E-02)
number of electron 325.9999937 magnetization
augmentation part 9.2758616 magnetization
Broyden mixing:
rms(total) = 0.19183E+00 rms(broyden)= 0.19174E+00
rms(prec ) = 0.22176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
2.6733 2.4520 0.8892 0.8892 0.9779 0.9779 0.7679 0.4985 0.4113 0.4113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38540.72042981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63001083
PAW double counting = 34458.41549963 -33788.80774564
entropy T*S EENTRO = -0.07514087
eigenvalues EBANDS = -2595.52199937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59281417 eV
energy without entropy = -445.51767330 energy(sigma->0) = -445.56776721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1870668E-01 (-0.4754245E-02)
number of electron 325.9999937 magnetization
augmentation part 9.2411334 magnetization
Broyden mixing:
rms(total) = 0.73311E-01 rms(broyden)= 0.72725E-01
rms(prec ) = 0.84460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
2.8562 2.3040 1.4003 0.8712 0.8712 0.8323 0.8323 0.7343 0.4058 0.4058
0.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.31796977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68800390
PAW double counting = 34490.20234870 -33820.61143725
entropy T*S EENTRO = -0.07775773
eigenvalues EBANDS = -2594.94428641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57410749 eV
energy without entropy = -445.49634977 energy(sigma->0) = -445.54818825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3947833E-02 (-0.2761750E-02)
number of electron 325.9999936 magnetization
augmentation part 9.2000205 magnetization
Broyden mixing:
rms(total) = 0.48871E-01 rms(broyden)= 0.47411E-01
rms(prec ) = 0.54128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
2.9737 2.4054 0.9967 0.9967 1.0532 1.0532 0.8314 0.8314 0.4038 0.4038
0.5218 0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.93538645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75166011
PAW double counting = 34516.26035207 -33846.68803454
entropy T*S EENTRO = -0.06996826
eigenvalues EBANDS = -2594.38366932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57805532 eV
energy without entropy = -445.50808706 energy(sigma->0) = -445.55473257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1902024E-02 (-0.3818777E-03)
number of electron 325.9999936 magnetization
augmentation part 9.2161331 magnetization
Broyden mixing:
rms(total) = 0.10322E-01 rms(broyden)= 0.10082E-01
rms(prec ) = 0.12800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
2.7246 2.2984 1.4911 1.4911 0.8829 0.8829 0.8658 0.8116 0.8116 0.6748
0.4042 0.4042 0.5146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.70596287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73519575
PAW double counting = 34496.84164249 -33827.25894319
entropy T*S EENTRO = -0.07498970
eigenvalues EBANDS = -2594.60389090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57995735 eV
energy without entropy = -445.50496765 energy(sigma->0) = -445.55496078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1760678E-02 (-0.1785290E-03)
number of electron 325.9999936 magnetization
augmentation part 9.2188647 magnetization
Broyden mixing:
rms(total) = 0.12709E-01 rms(broyden)= 0.12691E-01
rms(prec ) = 0.15069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.5586 2.1707 2.1707 1.4612 0.9176 0.9176 0.9048 0.9048 0.6988 0.6988
0.5371 0.5371 0.4044 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.63879651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73629555
PAW double counting = 34501.09738109 -33831.51189838
entropy T*S EENTRO = -0.07516730
eigenvalues EBANDS = -2594.67652355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58171803 eV
energy without entropy = -445.50655073 energy(sigma->0) = -445.55666226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1724960E-02 (-0.7208295E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2207240 magnetization
Broyden mixing:
rms(total) = 0.26479E-01 rms(broyden)= 0.26448E-01
rms(prec ) = 0.30390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
2.6085 2.5089 2.5089 1.1111 1.1111 1.1979 0.8017 0.8017 0.7795 0.7795
0.7544 0.4042 0.4042 0.6156 0.5437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.70317543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74359808
PAW double counting = 34501.45507770 -33831.87322490
entropy T*S EENTRO = -0.07599087
eigenvalues EBANDS = -2594.61671863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58344299 eV
energy without entropy = -445.50745212 energy(sigma->0) = -445.55811270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1220351E-02 (-0.3428674E-03)
number of electron 325.9999936 magnetization
augmentation part 9.2088372 magnetization
Broyden mixing:
rms(total) = 0.15770E-01 rms(broyden)= 0.15423E-01
rms(prec ) = 0.17950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
2.8718 2.8718 2.5317 1.2187 1.2187 1.0631 1.0631 0.9245 0.9245 0.7686
0.7686 0.4043 0.4043 0.6333 0.5416 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.54115449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74728388
PAW double counting = 34505.00795238 -33835.42906843
entropy T*S EENTRO = -0.07290465
eigenvalues EBANDS = -2594.78376310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58466334 eV
energy without entropy = -445.51175869 energy(sigma->0) = -445.56036179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1107347E-02 (-0.5105827E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2129344 magnetization
Broyden mixing:
rms(total) = 0.30515E-02 rms(broyden)= 0.30095E-02
rms(prec ) = 0.35684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
4.0405 2.7032 2.3348 1.1278 1.1278 1.2467 1.2467 1.2106 0.9025 0.9025
0.7786 0.7786 0.6460 0.4043 0.4043 0.5426 0.5426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.40201132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74389999
PAW double counting = 34494.88355062 -33825.30272150
entropy T*S EENTRO = -0.07408669
eigenvalues EBANDS = -2594.92139285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58577068 eV
energy without entropy = -445.51168399 energy(sigma->0) = -445.56107512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7208839E-03 (-0.4183617E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2169799 magnetization
Broyden mixing:
rms(total) = 0.78408E-02 rms(broyden)= 0.77832E-02
rms(prec ) = 0.89834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
5.2686 2.7383 2.3237 1.3516 1.3516 1.0123 1.0123 1.2501 0.9049 0.9049
0.8621 0.8621 0.8574 0.4043 0.4043 0.6639 0.5458 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.29242622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73934081
PAW double counting = 34490.98761162 -33821.40372916
entropy T*S EENTRO = -0.07485350
eigenvalues EBANDS = -2595.02942617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58649157 eV
energy without entropy = -445.51163806 energy(sigma->0) = -445.56154040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2619807E-03 (-0.4584858E-05)
number of electron 325.9999936 magnetization
augmentation part 9.2159497 magnetization
Broyden mixing:
rms(total) = 0.43668E-02 rms(broyden)= 0.43652E-02
rms(prec ) = 0.50198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
5.9562 2.7433 2.4866 1.7177 1.7177 1.0407 1.0407 1.1222 1.1222 0.9003
0.9003 1.0272 0.7841 0.7841 0.4043 0.4043 0.6484 0.5435 0.5435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.25672134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74102050
PAW double counting = 34493.59475328 -33824.01141468
entropy T*S EENTRO = -0.07455602
eigenvalues EBANDS = -2595.06682635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58675355 eV
energy without entropy = -445.51219753 energy(sigma->0) = -445.56190154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1895805E-03 (-0.6298505E-05)
number of electron 325.9999936 magnetization
augmentation part 9.2146499 magnetization
Broyden mixing:
rms(total) = 0.18076E-02 rms(broyden)= 0.17907E-02
rms(prec ) = 0.20239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
6.4364 2.7208 2.3316 1.7640 1.4691 1.4691 1.0041 1.0041 1.1405 1.1405
0.8957 0.8957 0.7711 0.7711 0.7637 0.4043 0.4043 0.6369 0.5441 0.5441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.25664726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74382965
PAW double counting = 34497.46974133 -33827.88817539
entropy T*S EENTRO = -0.07436247
eigenvalues EBANDS = -2595.06832007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58694313 eV
energy without entropy = -445.51258066 energy(sigma->0) = -445.56215564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.4473628E-04 (-0.8152142E-06)
number of electron 325.9999936 magnetization
augmentation part 9.2144709 magnetization
Broyden mixing:
rms(total) = 0.11824E-02 rms(broyden)= 0.11785E-02
rms(prec ) = 0.13315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
6.9221 2.8012 2.4239 2.4239 1.5315 1.5315 1.0085 1.0085 1.1511 1.1511
0.8934 0.8934 0.7827 0.7827 0.8493 0.8493 0.4043 0.4043 0.6452 0.5437
0.5437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.22301697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74268760
PAW double counting = 34497.03896102 -33827.45693473
entropy T*S EENTRO = -0.07430627
eigenvalues EBANDS = -2595.10136958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58698787 eV
energy without entropy = -445.51268159 energy(sigma->0) = -445.56221911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.7292587E-04 (-0.1700753E-05)
number of electron 325.9999936 magnetization
augmentation part 9.2140078 magnetization
Broyden mixing:
rms(total) = 0.86350E-03 rms(broyden)= 0.84488E-03
rms(prec ) = 0.98220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
7.3050 2.7174 2.6130 2.6130 1.5125 1.5125 0.9916 0.9916 1.0753 1.0753
0.9063 0.9063 0.8954 0.8954 0.8533 0.7872 0.7872 0.4043 0.4043 0.6437
0.5437 0.5437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.17947569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74191841
PAW double counting = 34497.20126975 -33827.61915439
entropy T*S EENTRO = -0.07415489
eigenvalues EBANDS = -2595.14445504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58706079 eV
energy without entropy = -445.51290590 energy(sigma->0) = -445.56234249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1849926E-04 (-0.2529232E-06)
number of electron 325.9999936 magnetization
augmentation part 9.2141073 magnetization
Broyden mixing:
rms(total) = 0.37679E-03 rms(broyden)= 0.37646E-03
rms(prec ) = 0.42402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
7.4498 2.7734 2.7734 2.3516 1.5285 1.5285 1.2710 1.2710 1.0097 1.0097
1.1039 1.1039 0.8987 0.8987 0.9115 0.7772 0.7772 0.8204 0.4043 0.4043
0.5437 0.5437 0.6441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.16624977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74173158
PAW double counting = 34497.34013324 -33827.75821448
entropy T*S EENTRO = -0.07420319
eigenvalues EBANDS = -2595.15726774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58707929 eV
energy without entropy = -445.51287610 energy(sigma->0) = -445.56234489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1822894E-04 (-0.2493476E-06)
number of electron 325.9999936 magnetization
augmentation part 9.2139320 magnetization
Broyden mixing:
rms(total) = 0.90371E-03 rms(broyden)= 0.90242E-03
rms(prec ) = 0.10349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
7.6096 3.2865 2.5200 2.2970 1.6099 1.6099 1.2130 1.2130 1.0075 1.0075
1.0743 1.0743 1.1254 0.8997 0.8997 0.7782 0.7782 0.7905 0.7905 0.4043
0.4043 0.5437 0.5437 0.6447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.14693667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74165865
PAW double counting = 34497.38710320 -33827.80528492
entropy T*S EENTRO = -0.07415356
eigenvalues EBANDS = -2595.17647528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58709752 eV
energy without entropy = -445.51294396 energy(sigma->0) = -445.56237966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1263624E-04 (-0.9627942E-07)
number of electron 325.9999936 magnetization
augmentation part 9.2138679 magnetization
Broyden mixing:
rms(total) = 0.10519E-02 rms(broyden)= 0.10517E-02
rms(prec ) = 0.12074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
7.6627 3.4092 2.4992 2.0876 2.0876 1.4634 1.4634 1.2025 1.2025 1.0117
1.0117 1.1471 1.1471 0.9001 0.9001 0.8763 0.8763 0.7808 0.7808 0.4043
0.4043 0.7718 0.5437 0.5437 0.6441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.13469950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74154025
PAW double counting = 34497.36795425 -33827.78614772
entropy T*S EENTRO = -0.07414095
eigenvalues EBANDS = -2595.18860755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58711016 eV
energy without entropy = -445.51296921 energy(sigma->0) = -445.56239651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5909820E-05 (-0.1066658E-06)
number of electron 325.9999936 magnetization
augmentation part 9.2138679 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23848.60511686
-Hartree energ DENC = -38541.12552364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74133775
PAW double counting = 34497.00748617 -33827.42548804
entropy T*S EENTRO = -0.07418365
eigenvalues EBANDS = -2595.19773572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58711607 eV
energy without entropy = -445.51293241 energy(sigma->0) = -445.56238818
--------------------------------------------------------------------------------------------------------
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 -89.8566 2 -89.8699 3 -89.8550 4 -89.8535 5 -89.9960
6 -89.9981 7 -89.7303 8 -90.2074 9 -89.7394 10 -90.2002
11 -90.2279 12 -89.8310 13 -89.8636 14 -89.8550 15 -89.9395
16 -90.0809 17 -90.0838 18 -89.8394 19 -90.1914 20 -89.8827
21 -90.2052 22 -89.8582 23 -89.8874 24 -89.8583 25 -89.8407
26 -89.9809 27 -90.0318 28 -89.7292 29 -90.2099 30 -89.7471
31 -90.2033 32 -89.8351 33 -89.8749 34 -89.8402 35 -89.9071
36 -90.0621 37 -90.2049 38 -89.8595 39 -90.1923 40 -89.8952
41 -90.2029 42 -90.3123 43 -76.1214 44 -76.7856 45 -76.9849
46 -76.9857 47 -76.7264 48 -76.3849 49 -76.9871 50 -76.9908
51 -76.4035 52 -76.7640 53 -76.9791 54 -76.9848 55 -76.7850
56 -76.5991 57 -76.9868 58 -76.9807 59 -40.0145 60 -40.2929
61 -40.3220 62 -39.8794 63 -39.8267 64 -40.3182 65 -40.2956
66 -40.0482 67 -39.9332 68 -40.3024 69 -40.3178 70 -39.9466
71 -40.3217 72 -40.2891 73 -37.4540 74 -68.3705 75 -80.5122
76 -79.8586 77 -80.3800 78 -79.8612 79 -77.7825 80 -79.4185
E-fermi : -0.8883 XC(G=0): -5.5325 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8502 2.00000
2 -24.3594 2.00000
3 -24.2800 2.00000
4 -23.5553 2.00000
5 -23.0086 2.00000
6 -21.9943 2.00000
7 -21.7247 2.00000
8 -21.6812 2.00000
9 -21.6001 2.00000
10 -21.1958 2.00000
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14 -21.0234 2.00000
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17 -20.6998 2.00000
18 -20.6962 2.00000
19 -20.6054 2.00000
20 -20.5796 2.00000
21 -20.4312 2.00000
22 -20.0549 2.00000
23 -15.1364 2.00000
24 -12.3712 2.00000
25 -11.6848 2.00000
26 -11.3698 2.00000
27 -11.2988 2.00000
28 -10.9700 2.00000
29 -10.8922 2.00000
30 -10.7440 2.00000
31 -10.5961 2.00000
32 -10.4383 2.00000
33 -10.4133 2.00000
34 -10.3232 2.00000
35 -10.2900 2.00000
36 -10.2287 2.00000
37 -10.1286 2.00000
38 -10.0791 2.00000
39 -10.0599 2.00000
40 -10.0164 2.00000
41 -9.6991 2.00000
42 -9.6652 2.00000
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44 -9.6059 2.00000
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48 -9.1726 2.00000
49 -9.0696 2.00000
50 -8.8501 2.00000
51 -8.8383 2.00000
52 -8.6941 2.00000
53 -8.6556 2.00000
54 -8.4890 2.00000
55 -8.3148 2.00000
56 -8.0983 2.00000
57 -7.8763 2.00000
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60 -7.7326 2.00000
61 -7.6611 2.00000
62 -7.6371 2.00000
63 -7.5213 2.00000
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65 -7.1211 2.00000
66 -7.0156 2.00000
67 -6.9883 2.00000
68 -6.9274 2.00000
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70 -6.8605 2.00000
71 -6.7716 2.00000
72 -6.7521 2.00000
73 -6.6322 2.00000
74 -6.5428 2.00000
75 -6.4462 2.00000
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78 -6.2611 2.00000
79 -6.2063 2.00000
80 -5.9982 2.00000
81 -5.8681 2.00000
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84 -5.7127 2.00000
85 -5.5886 2.00000
86 -5.5814 2.00000
87 -5.5670 2.00000
88 -5.4928 2.00000
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91 -5.2290 2.00000
92 -5.1723 2.00000
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94 -5.0343 2.00000
95 -5.0122 2.00000
96 -5.0067 2.00000
97 -4.9104 2.00000
98 -4.8746 2.00000
99 -4.8014 2.00000
100 -4.7765 2.00000
101 -4.7593 2.00000
102 -4.7197 2.00000
103 -4.7144 2.00000
104 -4.6840 2.00000
105 -4.6455 2.00000
106 -4.6169 2.00000
107 -4.6050 2.00000
108 -4.5086 2.00000
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110 -4.4404 2.00000
111 -4.4161 2.00000
112 -4.3340 2.00000
113 -4.3213 2.00000
114 -4.3091 2.00000
115 -4.2383 2.00000
116 -4.1602 2.00000
117 -4.1189 2.00000
118 -4.1106 2.00000
119 -4.0584 2.00000
120 -4.0391 2.00000
121 -3.9809 2.00000
122 -3.9113 2.00000
123 -3.7929 2.00000
124 -3.7690 2.00000
125 -3.6981 2.00000
126 -3.6785 2.00000
127 -3.6599 2.00000
128 -3.6178 2.00000
129 -3.5787 2.00000
130 -3.5269 2.00000
131 -3.5043 2.00000
132 -3.4827 2.00000
133 -3.4387 2.00000
134 -3.4004 2.00000
135 -3.2539 2.00000
136 -3.1910 2.00000
137 -3.1588 2.00000
138 -2.6318 2.00000
139 -2.6199 2.00000
140 -2.5576 2.00000
141 -2.4475 2.00000
142 -2.3570 2.00000
143 -2.3374 2.00000
144 -2.3122 2.00000
145 -2.3055 2.00000
146 -2.2586 2.00000
147 -2.2349 2.00000
148 -2.2176 2.00000
149 -2.1934 2.00000
150 -2.1332 2.00000
151 -2.0508 2.00000
152 -2.0209 2.00000
153 -1.9944 2.00000
154 -1.9752 2.00000
155 -1.9609 2.00000
156 -1.8768 2.00000
157 -1.7927 2.00000
158 -1.7337 2.00000
159 -1.6137 2.00000
160 -1.4524 2.00049
161 -1.0727 2.03018
162 -0.9414 1.43256
163 -0.8848 0.97066
164 -0.6134 -0.06534
165 0.2976 -0.00000
166 0.6268 -0.00000
167 0.6329 -0.00000
168 0.6913 -0.00000
169 0.6929 -0.00000
170 0.6980 -0.00000
171 0.8782 -0.00000
172 0.9035 -0.00000
173 0.9627 -0.00000
174 0.9726 -0.00000
175 1.0526 -0.00000
176 1.1780 -0.00000
177 1.2136 -0.00000
178 1.3568 -0.00000
179 1.5749 -0.00000
180 1.5973 -0.00000
181 1.7011 -0.00000
182 1.7167 -0.00000
183 2.0551 -0.00000
184 2.0685 -0.00000
185 2.1253 -0.00000
186 2.2086 -0.00000
187 2.2555 -0.00000
188 2.2837 -0.00000
189 2.3835 -0.00000
190 2.4186 -0.00000
191 2.4578 -0.00000
192 2.4693 -0.00000
193 2.5216 -0.00000
194 2.5538 -0.00000
195 2.6037 -0.00000
196 2.7858 -0.00000
197 2.7972 -0.00000
198 2.8518 -0.00000
199 2.9847 -0.00000
200 3.0833 -0.00000
201 3.1609 -0.00000
202 3.1815 -0.00000
203 3.1845 -0.00000
204 3.2032 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8490 2.00000
2 -24.3591 2.00000
3 -24.2798 2.00000
4 -23.5552 2.00000
5 -23.0076 2.00000
6 -21.9934 2.00000
7 -21.5687 2.00000
8 -21.5653 2.00000
9 -21.5353 2.00000
10 -21.5323 2.00000
11 -21.4431 2.00000
12 -21.4061 2.00000
13 -20.8772 2.00000
14 -20.8738 2.00000
15 -20.8380 2.00000
16 -20.8343 2.00000
17 -20.6966 2.00000
18 -20.6341 2.00000
19 -20.6204 2.00000
20 -20.5715 2.00000
21 -20.5530 2.00000
22 -20.0552 2.00000
23 -15.1353 2.00000
24 -11.8435 2.00000
25 -11.8357 2.00000
26 -11.2107 2.00000
27 -11.1953 2.00000
28 -10.9649 2.00000
29 -10.9551 2.00000
30 -10.8362 2.00000
31 -10.8301 2.00000
32 -10.7001 2.00000
33 -10.6652 2.00000
34 -10.5407 2.00000
35 -10.5033 2.00000
36 -10.3232 2.00000
37 -10.3106 2.00000
38 -10.2851 2.00000
39 -10.2758 2.00000
40 -9.7417 2.00000
41 -9.7019 2.00000
42 -9.6262 2.00000
43 -9.5838 2.00000
44 -9.5564 2.00000
45 -9.4407 2.00000
46 -9.4090 2.00000
47 -9.4031 2.00000
48 -9.3151 2.00000
49 -9.2860 2.00000
50 -8.6873 2.00000
51 -8.6587 2.00000
52 -8.5780 2.00000
53 -8.4742 2.00000
54 -8.4616 2.00000
55 -8.3796 2.00000
56 -8.2417 2.00000
57 -8.0540 2.00000
58 -7.7301 2.00000
59 -7.6444 2.00000
60 -7.5517 2.00000
61 -7.5424 2.00000
62 -7.4554 2.00000
63 -7.3844 2.00000
64 -7.2931 2.00000
65 -7.0800 2.00000
66 -6.8857 2.00000
67 -6.8331 2.00000
68 -6.8058 2.00000
69 -6.6814 2.00000
70 -6.6451 2.00000
71 -6.4935 2.00000
72 -6.4391 2.00000
73 -6.3712 2.00000
74 -6.3224 2.00000
75 -6.0753 2.00000
76 -6.0201 2.00000
77 -6.0126 2.00000
78 -5.9500 2.00000
79 -5.8939 2.00000
80 -5.8170 2.00000
81 -5.7966 2.00000
82 -5.6932 2.00000
83 -5.5862 2.00000
84 -5.4868 2.00000
85 -5.4746 2.00000
86 -5.4266 2.00000
87 -5.4156 2.00000
88 -5.3873 2.00000
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90 -5.3414 2.00000
91 -5.2553 2.00000
92 -5.2443 2.00000
93 -5.2331 2.00000
94 -5.1809 2.00000
95 -5.1144 2.00000
96 -5.0244 2.00000
97 -4.9961 2.00000
98 -4.9859 2.00000
99 -4.9716 2.00000
100 -4.9109 2.00000
101 -4.9036 2.00000
102 -4.8525 2.00000
103 -4.7725 2.00000
104 -4.7529 2.00000
105 -4.6759 2.00000
106 -4.6290 2.00000
107 -4.5686 2.00000
108 -4.5568 2.00000
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110 -4.4977 2.00000
111 -4.4576 2.00000
112 -4.4013 2.00000
113 -4.3507 2.00000
114 -4.3165 2.00000
115 -4.2811 2.00000
116 -4.2287 2.00000
117 -4.2238 2.00000
118 -4.1963 2.00000
119 -4.1121 2.00000
120 -4.0304 2.00000
121 -3.9974 2.00000
122 -3.9588 2.00000
123 -3.9297 2.00000
124 -3.8988 2.00000
125 -3.8437 2.00000
126 -3.8248 2.00000
127 -3.7944 2.00000
128 -3.7331 2.00000
129 -3.6851 2.00000
130 -3.6396 2.00000
131 -3.6065 2.00000
132 -3.3910 2.00000
133 -3.3743 2.00000
134 -3.3491 2.00000
135 -3.3343 2.00000
136 -3.2632 2.00000
137 -3.2493 2.00000
138 -3.1989 2.00000
139 -3.1030 2.00000
140 -3.0607 2.00000
141 -3.0526 2.00000
142 -3.0072 2.00000
143 -2.9087 2.00000
144 -2.8929 2.00000
145 -2.6054 2.00000
146 -2.5398 2.00000
147 -2.3467 2.00000
148 -2.3405 2.00000
149 -2.2331 2.00000
150 -2.2181 2.00000
151 -2.1737 2.00000
152 -2.1482 2.00000
153 -2.0657 2.00000
154 -2.0433 2.00000
155 -2.0369 2.00000
156 -1.9967 2.00000
157 -1.9364 2.00000
158 -1.8720 2.00000
159 -1.8632 2.00000
160 -1.8201 2.00000
161 -1.7750 2.00000
162 -1.6783 2.00000
163 -1.6633 2.00000
164 -0.8884 1.00135
165 0.3723 -0.00000
166 0.3923 -0.00000
167 0.8368 -0.00000
168 0.8486 -0.00000
169 1.5100 -0.00000
170 1.5618 -0.00000
171 1.6128 -0.00000
172 1.6202 -0.00000
173 1.6328 -0.00000
174 1.6582 -0.00000
175 1.7762 -0.00000
176 1.7837 -0.00000
177 1.9649 -0.00000
178 1.9870 -0.00000
179 2.1905 -0.00000
180 2.2187 -0.00000
181 2.2342 -0.00000
182 2.2503 -0.00000
183 2.3559 -0.00000
184 2.3612 -0.00000
185 2.3700 -0.00000
186 2.3971 -0.00000
187 2.4069 -0.00000
188 2.4125 -0.00000
189 2.5800 -0.00000
190 2.6027 -0.00000
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192 2.6620 -0.00000
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195 3.3053 -0.00000
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200 3.4925 -0.00000
201 3.5273 -0.00000
202 3.5361 -0.00000
203 3.6054 -0.00000
204 3.6628 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8497 2.00000
2 -24.3591 2.00000
3 -24.2794 2.00000
4 -23.5549 2.00000
5 -23.0082 2.00000
6 -21.9938 2.00000
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12 -21.1925 2.00000
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14 -21.0233 2.00000
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20 -20.5769 2.00000
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25 -12.0885 2.00000
26 -11.4820 2.00000
27 -11.4220 2.00000
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100 -4.8068 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30061.97963-35799.83588 29586.39560 85.74460 60.80508 46.47535
Hartree 34463.15309-29430.10041 33508.13408 25.29224 58.33863 36.94202
E(xc) -1327.87579 -1329.43403 -1327.22561 0.30163 -0.10415 -0.16412
Local -68784.41190 60962.29665-67314.71512 -109.09523 -123.19975 -89.31072
n-local 890.39305 906.48217 908.37141 -0.81108 0.55800 3.77490
augment -22.65681 -20.30752 -24.30182 -0.34969 -0.13459 0.88156
Kinetic 4565.24266 4546.40841 4501.19447 -2.78566 3.31536 1.07688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6194147 -19.9339560 -17.5903425 -1.7031919 -0.4214255 -0.3241315
in kB -7.3276584 -15.1848344 -13.3995700 -1.2974187 -0.3210239 -0.2469095
external PRESSURE = -11.9706876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.628E+03 0.499E+02 -.496E+02 -.649E+03 -.563E+02 0.236E+02 0.211E+02 0.636E+01 0.224E-04 -.219E-02 -.109E-03
0.261E+02 0.628E+03 -.496E+02 -.500E+02 -.649E+03 0.561E+02 0.238E+02 0.209E+02 -.648E+01 0.300E-04 -.298E-02 -.383E-03
-.392E+02 -.451E+03 0.693E+01 0.611E+02 0.473E+03 -.141E+02 -.219E+02 -.220E+02 0.716E+01 -.425E-03 0.626E-02 0.835E-04
-.937E+01 -.208E+03 -.212E+02 0.778E+01 0.205E+03 0.292E+01 0.172E+01 0.301E+01 0.184E+02 -.277E-02 0.128E-01 -.473E-02
0.262E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 0.219E-04 -.287E-02 0.494E-03
0.261E+02 0.625E+03 -.506E+02 -.499E+02 -.645E+03 0.565E+02 0.237E+02 0.206E+02 -.593E+01 0.284E-04 -.211E-02 -.135E-04
0.412E+02 -.872E+02 0.317E+02 -.464E+02 0.883E+02 -.362E+02 0.518E+01 -.107E+01 0.451E+01 -.131E-04 0.913E-03 0.349E-04
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.807E+00 -.468E+01 -.973E-05 -.331E-03 -.256E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.863E+00 0.470E+01 -.114E-04 -.476E-03 0.322E-05
0.401E+02 -.849E+02 -.282E+02 -.452E+02 0.860E+02 0.326E+02 0.501E+01 -.104E+01 -.438E+01 0.116E-03 0.974E-03 -.117E-04
0.175E+02 -.105E+03 0.223E+02 -.185E+02 0.110E+03 -.284E+02 0.117E+01 -.474E+01 0.602E+01 0.616E-03 0.141E-02 -.319E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.875E+00 -.470E+01 -.633E-05 -.469E-03 0.299E-04
-.413E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.901E+00 0.463E+01 -.976E-05 -.328E-03 0.523E-05
-.298E+02 -.120E+03 0.241E+02 0.348E+02 0.126E+03 -.245E+02 -.501E+01 -.621E+01 0.322E+00 -.133E-03 0.123E-02 0.325E-03
0.370E+02 -.830E+02 0.310E+02 -.421E+02 0.840E+02 -.355E+02 0.512E+01 -.917E+00 0.445E+01 -.427E-04 0.101E-02 0.590E-04
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.827E+00 -.469E+01 -.101E-04 -.337E-03 -.253E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 -.485E-05 -.476E-03 -.747E-05
0.341E+02 -.845E+02 -.333E+02 -.391E+02 0.855E+02 0.378E+02 0.497E+01 -.966E+00 -.451E+01 -.557E-04 0.948E-03 0.195E-04
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.854E+00 -.470E+01 0.721E-05 -.473E-03 0.393E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.849E+00 0.465E+01 -.191E-04 -.328E-03 0.547E-05
-.996E+00 -.600E+02 0.772E+01 0.126E+01 0.541E+02 -.835E+01 -.354E+00 0.635E+01 0.942E+00 0.116E-03 -.271E-02 -.851E-04
0.451E+02 -.570E+03 -.799E+02 -.507E+02 0.582E+03 0.816E+02 0.551E+01 -.123E+02 -.174E+01 0.126E-02 0.918E-03 -.337E-03
-.203E+03 -.810E+03 -.682E+02 0.247E+03 0.826E+03 0.601E+02 -.443E+02 -.155E+02 0.822E+01 -.771E-02 0.434E-02 -.474E-02
0.110E+03 -.826E+03 0.342E+03 -.125E+03 0.839E+03 -.383E+03 0.158E+02 -.134E+02 0.407E+02 0.490E-02 0.404E-02 0.766E-02
0.455E+02 -.801E+03 -.327E+03 -.587E+02 0.817E+03 0.370E+03 0.134E+02 -.163E+02 -.427E+02 -.336E-02 0.427E-02 -.115E-01
0.181E+03 -.751E+03 -.220E+02 -.205E+03 0.760E+03 0.309E+02 0.250E+02 -.902E+01 -.919E+01 0.870E-02 0.688E-02 0.367E-02
0.190E+02 -.833E+03 -.348E+02 -.215E+02 0.878E+03 0.415E+02 0.259E+01 -.449E+02 -.677E+01 0.403E-03 -.105E-01 -.896E-03
-.228E+03 -.754E+03 0.247E+03 0.256E+03 0.761E+03 -.256E+03 -.286E+02 -.840E+01 0.933E+01 -.592E-02 0.616E-02 0.157E-01
-----------------------------------------------------------------------------------------------
-.837E+02 0.632E+02 0.409E+02 0.142E-12 -.159E-11 0.000E+00 0.837E+02 -.633E+02 -.409E+02 -.750E-03 0.106E+00 0.930E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50856 7.79611 0.67823 0.000880 -0.001048 -0.002186
6.51306 9.75768 4.81664 -0.004026 -0.000541 -0.016188
0.76063 7.78899 2.08639 0.001010 -0.004184 0.006279
0.76112 9.71451 3.44094 -0.004107 -0.005576 0.016288
6.58772 13.74474 4.75191 -0.080771 -0.156653 -0.012185
0.78888 13.61809 3.31054 0.072389 0.013922 0.048788
6.49234 11.62633 0.72055 0.039984 -0.036112 -0.014563
6.48043 5.82211 4.79255 0.001588 0.003455 -0.007937
0.76095 11.61647 2.08332 0.007167 -0.003639 0.023678
0.73110 5.80271 3.39943 0.003710 0.004637 0.006321
2.66077 16.76346 5.61232 0.292472 -0.599089 0.149162
6.51254 7.80383 6.12304 0.001726 -0.005829 -0.002528
6.50865 9.73935 10.17750 0.013112 -0.013791 -0.010971
0.76282 7.83439 7.52678 0.000923 -0.013618 0.002881
0.76942 9.82161 8.81042 -0.006435 0.000045 0.025268
6.52316 13.60816 10.29986 0.080404 -0.015436 0.031643
0.78605 13.74578 8.90884 -0.018404 -0.520666 0.077924
6.52119 11.76089 6.07167 0.002202 -0.003490 -0.008574
6.48044 5.80316 10.21507 0.002090 0.005484 -0.006879
0.77156 11.79740 7.48108 0.006238 0.157129 0.094500
0.73434 5.83246 8.83126 -0.002423 0.002075 0.005038
2.67710 7.79654 0.67972 0.001844 -0.001919 -0.004164
2.68143 9.74468 4.80560 0.003341 0.058644 -0.002589
4.59323 7.80186 2.08593 0.003323 -0.005388 0.007927
4.60152 9.72703 3.44561 0.002251 -0.037662 0.025051
2.69315 13.70567 4.71280 0.145591 0.260872 0.132934
4.65289 13.70141 3.37438 -0.052440 -0.008700 0.001201
2.70945 11.62326 0.74290 -0.019558 -0.015755 -0.016847
2.64627 5.81360 4.79079 0.001093 0.010963 -0.007796
4.61271 11.67215 2.15537 0.019507 -0.063408 -0.069075
4.56408 5.81396 3.40207 0.000243 0.010344 -0.000578
2.67350 7.79542 6.12073 0.005289 0.011195 -0.006161
2.69025 9.74292 10.18451 -0.015765 0.000944 -0.006456
4.59231 7.81505 7.51545 0.000295 0.001855 0.009957
4.59866 9.79299 8.80110 0.003998 -0.004828 0.009752
2.70578 13.60194 10.32363 -0.062060 -0.032332 0.022626
4.60319 13.69323 8.89884 -0.027805 0.047800 -0.087568
2.69298 11.73797 6.08210 -0.024345 0.184587 -0.049445
2.64999 5.80345 10.21667 0.001631 0.006652 -0.006799
4.60844 11.77334 7.48964 -0.003856 -0.033895 0.015377
4.56450 5.82212 8.82858 0.002290 0.004824 0.006304
4.57941 16.74724 8.07401 -0.339620 0.167751 -0.069888
2.67025 15.06036 5.62557 0.107356 0.189808 -0.135448
0.86493 14.92797 2.26799 0.015127 0.028195 -0.026476
2.56412 4.50910 5.85699 0.004344 0.002656 0.007962
0.64604 4.49226 2.34031 0.003567 -0.002553 -0.005575
2.78374 14.92546 0.50381 0.056095 0.009355 0.009113
0.86481 15.27472 8.44609 0.048700 0.459344 -0.097978
2.56380 4.49878 0.44496 0.002402 -0.004502 0.006253
0.64925 4.55122 7.73770 0.003227 -0.003892 -0.007399
6.64976 14.98795 5.81661 0.022205 -0.037902 0.072873
4.71542 14.97379 2.28581 0.048526 0.006743 -0.007005
6.39387 4.52034 5.86162 0.004452 -0.007966 0.006885
4.48114 4.50569 2.33999 0.003428 -0.002283 -0.004948
6.60376 14.94170 0.47203 -0.015418 -0.002581 0.017358
4.56321 15.09222 8.05244 0.127044 0.190500 0.111467
6.39569 4.49856 0.44345 0.003052 -0.002610 0.004197
4.47897 4.53495 7.74208 0.003816 -0.006883 -0.006402
0.10054 15.04639 1.62242 -0.042775 0.009333 -0.037624
7.15375 4.43826 6.51441 -0.000097 -0.002351 -0.000991
1.40482 4.40312 1.68873 -0.000654 -0.003309 -0.000052
2.01722 15.04270 1.15531 -0.003540 0.005962 0.004080
0.70967 15.85234 7.66117 0.157504 0.000509 -0.133738
7.15428 4.40757 1.09525 -0.000524 -0.003967 -0.001425
1.41200 4.45533 7.08992 -0.001805 -0.002886 0.000749
7.28271 15.73753 5.75181 0.031686 0.178940 -0.065460
3.94678 15.07121 1.63703 -0.037050 0.005725 0.030381
3.32286 4.42456 6.51034 0.001421 -0.000826 -0.001867
5.23944 4.41450 1.68796 -0.000537 -0.001299 0.001120
5.85047 15.04764 1.13901 -0.040493 0.046000 0.026643
3.32263 4.41070 1.09664 -0.000213 -0.002909 0.000942
5.24029 4.44663 7.09151 -0.000526 -0.005266 0.000664
3.38811 19.01097 7.02966 -0.092339 0.447377 0.316555
3.40334 17.41074 7.03835 -0.032701 0.118080 -0.063662
6.08818 17.21558 7.80607 -0.404884 -0.105292 0.052104
2.08935 17.21297 4.16870 0.079206 0.185215 0.188667
4.16605 17.23390 9.54089 0.245093 -0.175430 0.080199
1.03472 16.83826 6.30152 0.499366 -0.066281 -0.252900
3.33473 19.99054 7.16884 0.042800 -0.230400 -0.151436
4.34278 17.11596 5.10299 -0.891832 -0.581972 -0.247352
-----------------------------------------------------------------------------------
total drift: 0.045997 0.006121 0.074709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5871160656 eV
energy without entropy= -445.5129324122 energy(sigma->0) = -445.56238818
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.705 0.923 0.172 1.799
6 0.712 0.925 0.154 1.791
7 0.727 0.940 0.059 1.726
8 0.707 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.592 0.865 0.431 1.888
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.717 0.914 0.153 1.783
17 0.707 0.914 0.191 1.811
18 0.727 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.704 0.915 0.175 1.794
27 0.713 0.912 0.152 1.778
28 0.727 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.934 0.058 1.720
31 0.706 0.915 0.148 1.770
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 0.716 0.915 0.154 1.785
37 0.707 0.910 0.172 1.788
38 0.726 0.917 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.625 0.942 0.475 2.042
43 1.239 2.951 0.005 4.195
44 1.247 2.939 0.009 4.196
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.237 2.972 0.008 4.216
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.948 0.010 4.201
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.193
56 1.238 2.965 0.005 4.208
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 0.144
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.138 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.007 0.000 0.136
74 1.017 2.055 0.006 3.078
75 1.475 3.744 0.006 5.225
76 1.474 3.748 0.005 5.227
77 1.475 3.746 0.006 5.227
78 1.471 3.736 0.003 5.209
79 1.471 3.739 0.006 5.216
80 1.483 3.684 0.003 5.170
--------------------------------------------------
tot 61.80 110.28 5.00 177.08
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 834.232
User time (sec): 832.384
System time (sec): 1.848
Elapsed time (sec): 834.308
Maximum memory used (kb): 1593716.
Average memory used (kb): N/A
Minor page faults: 178161
Major page faults: 0
Voluntary context switches: 9073