iterations/neb0_image05_iter36_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 16:17:48
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 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38
4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.849 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.100 0.458 0.192- 4 2.35 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.326 0.656 0.520- 76 1.59 43 1.60 78 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.308 0.693- 12 2.37 32 2.37 15 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.40
16 0.849 0.538 0.948- 55 1.69 17 2.35 37 2.36 7 2.37
17 0.101 0.542 0.824- 48 1.69 36 2.34 16 2.35 20 2.40
18 0.850 0.464 0.563- 20 2.37 40 2.37 2 2.38 5 2.38
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.466 0.692- 18 2.37 38 2.37 15 2.40 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38
23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.38
25 0.600 0.383 0.319- 2 2.35 30 2.35 23 2.35 24 2.36
26 0.354 0.539 0.432- 43 1.68 27 2.34 6 2.35 38 2.38
27 0.606 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.459 0.068- 33 2.35 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.194- 25 2.35 28 2.35 7 2.35 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 35 2.37 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.348 0.537 0.951- 47 1.69 17 2.34 37 2.35 28 2.35
37 0.596 0.540 0.824- 56 1.68 36 2.35 16 2.36 40 2.39
38 0.350 0.464 0.564- 40 2.37 20 2.37 26 2.38 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 38 2.37 18 2.37 35 2.39 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.607 0.659 0.738- 77 1.59 75 1.59 56 1.61 74 1.79
43 0.355 0.593 0.519- 11 1.60 26 1.68
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 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 1.69
48 0.137 0.601 0.760- 63 0.98 17 1.69
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.529- 66 0.98 5 1.68
52 0.614 0.591 0.212- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.591 0.596 0.742- 42 1.61 37 1.68
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.041 0.622 0.726- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.944 0.621 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.431 0.752 0.656- 79 0.97
74 0.482 0.687 0.615- 80 1.44 11 1.76 42 1.79
75 0.805 0.678 0.720- 42 1.59
76 0.342 0.678 0.384- 11 1.59
77 0.548 0.682 0.869- 42 1.59
78 0.130 0.670 0.563- 11 1.61
79 0.419 0.789 0.677- 73 0.97
80 0.585 0.718 0.530- 74 1.44
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)
0.848590830 0.307327230 0.063432840
0.849175790 0.385151230 0.443933900
0.098562730 0.307148260 0.192375030
0.098647920 0.383331260 0.318234640
0.855713900 0.540870150 0.436083720
0.103235090 0.537450290 0.307798200
0.848683600 0.458646950 0.065969320
0.845126880 0.229491920 0.441975450
0.099520280 0.458494200 0.191587250
0.094955460 0.228729030 0.314098000
0.326280030 0.656023980 0.520124390
0.849017880 0.307804590 0.565158600
0.849212230 0.383862850 0.938511240
0.098840810 0.308397080 0.693476230
0.099656890 0.386628050 0.813472230
0.849429750 0.537552260 0.947812370
0.100751170 0.541573410 0.824488030
0.850426260 0.463987820 0.562764000
0.845117770 0.228704400 0.942477590
0.099083340 0.465679770 0.692105460
0.095211830 0.229619490 0.815116390
0.348717030 0.307326040 0.063490210
0.349156670 0.385079560 0.443333550
0.598672480 0.307389910 0.192443490
0.599662010 0.383400830 0.318661880
0.354431930 0.538830480 0.432012640
0.606496150 0.538759030 0.309668920
0.351186610 0.458528520 0.067615080
0.345020650 0.229286820 0.441789660
0.600765940 0.459212820 0.194202480
0.595118660 0.228978530 0.314139070
0.348514740 0.307643420 0.564978620
0.349857420 0.384025660 0.939111550
0.598736390 0.308086470 0.692907670
0.599403670 0.386084410 0.812969640
0.347748200 0.536650260 0.950587500
0.596133310 0.539811690 0.824034370
0.349666190 0.463767880 0.563909560
0.345143070 0.228695380 0.942620540
0.600479240 0.464565420 0.691192010
0.595060120 0.229431240 0.815020850
0.607458430 0.659475730 0.737908330
0.355091230 0.593423480 0.519429880
0.111789790 0.590013860 0.211714960
0.334106920 0.177868840 0.540928190
0.083806130 0.176947450 0.216000540
0.363462160 0.589079630 0.046284680
0.137215050 0.601213710 0.760297920
0.333934770 0.177036040 0.041036150
0.084144080 0.178769390 0.714443830
0.853196770 0.593824140 0.529189630
0.613788020 0.590657380 0.212129930
0.833930450 0.178146310 0.541286270
0.584138590 0.177218830 0.215964950
0.861762200 0.589892120 0.044186140
0.591001620 0.596201900 0.742426890
0.834049800 0.177073700 0.040949030
0.583984400 0.178463610 0.714668770
0.012274770 0.593333130 0.150816880
0.933223830 0.174990010 0.601511770
0.182873920 0.173574050 0.155810400
0.262892350 0.593455870 0.105623480
0.040668540 0.622144270 0.726439510
0.933056230 0.173689880 0.101203810
0.183631560 0.175343450 0.654453320
0.943650470 0.621007960 0.521321270
0.513439590 0.593655020 0.151579330
0.433282580 0.174632700 0.601195490
0.683121960 0.173804670 0.155713490
0.762359780 0.593798960 0.104938640
0.432994710 0.173708920 0.101247740
0.683400860 0.175185360 0.654557990
0.431256170 0.752337800 0.656272570
0.481692210 0.687374910 0.614523650
0.804691340 0.677841740 0.719504740
0.342239400 0.678314220 0.383816260
0.548125260 0.681824750 0.868615490
0.130449250 0.669769840 0.562915400
0.419456280 0.789265730 0.677496770
0.585190240 0.718046380 0.530163080
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)
0.84859083 0.30732723 0.06343284
0.84917579 0.38515123 0.44393390
0.09856273 0.30714826 0.19237503
0.09864792 0.38333126 0.31823464
0.85571390 0.54087015 0.43608372
0.10323509 0.53745029 0.30779820
0.84868360 0.45864695 0.06596932
0.84512688 0.22949192 0.44197545
0.09952028 0.45849420 0.19158725
0.09495546 0.22872903 0.31409800
0.32628003 0.65602398 0.52012439
0.84901788 0.30780459 0.56515860
0.84921223 0.38386285 0.93851124
0.09884081 0.30839708 0.69347623
0.09965689 0.38662805 0.81347223
0.84942975 0.53755226 0.94781237
0.10075117 0.54157341 0.82448803
0.85042626 0.46398782 0.56276400
0.84511777 0.22870440 0.94247759
0.09908334 0.46567977 0.69210546
0.09521183 0.22961949 0.81511639
0.34871703 0.30732604 0.06349021
0.34915667 0.38507956 0.44333355
0.59867248 0.30738991 0.19244349
0.59966201 0.38340083 0.31866188
0.35443193 0.53883048 0.43201264
0.60649615 0.53875903 0.30966892
0.35118661 0.45852852 0.06761508
0.34502065 0.22928682 0.44178966
0.60076594 0.45921282 0.19420248
0.59511866 0.22897853 0.31413907
0.34851474 0.30764342 0.56497862
0.34985742 0.38402566 0.93911155
0.59873639 0.30808647 0.69290767
0.59940367 0.38608441 0.81296964
0.34774820 0.53665026 0.95058750
0.59613331 0.53981169 0.82403437
0.34966619 0.46376788 0.56390956
0.34514307 0.22869538 0.94262054
0.60047924 0.46456542 0.69119201
0.59506012 0.22943124 0.81502085
0.60745843 0.65947573 0.73790833
0.35509123 0.59342348 0.51942988
0.11178979 0.59001386 0.21171496
0.33410692 0.17786884 0.54092819
0.08380613 0.17694745 0.21600054
0.36346216 0.58907963 0.04628468
0.13721505 0.60121371 0.76029792
0.33393477 0.17703604 0.04103615
0.08414408 0.17876939 0.71444383
0.85319677 0.59382414 0.52918963
0.61378802 0.59065738 0.21212993
0.83393045 0.17814631 0.54128627
0.58413859 0.17721883 0.21596495
0.86176220 0.58989212 0.04418614
0.59100162 0.59620190 0.74242689
0.83404980 0.17707370 0.04094903
0.58398440 0.17846361 0.71466877
0.01227477 0.59333313 0.15081688
0.93322383 0.17499001 0.60151177
0.18287392 0.17357405 0.15581040
0.26289235 0.59345587 0.10562348
0.04066854 0.62214427 0.72643951
0.93305623 0.17368988 0.10120381
0.18363156 0.17534345 0.65445332
0.94365047 0.62100796 0.52132127
0.51343959 0.59365502 0.15157933
0.43328258 0.17463270 0.60119549
0.68312196 0.17380467 0.15571349
0.76235978 0.59379896 0.10493864
0.43299471 0.17370892 0.10124774
0.68340086 0.17518536 0.65455799
0.43125617 0.75233780 0.65627257
0.48169221 0.68737491 0.61452365
0.80469134 0.67784174 0.71950474
0.34223940 0.67831422 0.38381626
0.54812526 0.68182475 0.86861549
0.13044925 0.66976984 0.56291540
0.41945628 0.78926573 0.67749677
0.58519024 0.71804638 0.53016308
position of ions in cartesian coordinates (Angst):
6.50283639 7.78343089 0.68743818
6.50731900 9.75441708 4.81102710
0.75529606 7.77889826 2.08481822
0.75594888 9.70832416 3.44879153
6.55742119 13.69818559 4.72595266
0.79110082 13.61157353 3.33568912
6.50354730 11.61578439 0.71492667
6.47629179 5.81215826 4.78980287
0.76263386 11.61191581 2.07628084
0.72765319 5.79283716 3.40396169
2.50031650 16.61459452 5.63672325
6.50610892 7.79552061 6.12477069
6.50759824 9.72178731 10.17089032
0.75742701 7.81052613 7.51538221
0.76368071 9.79181932 8.81581006
6.50926512 13.61415605 10.27168908
0.77206629 13.71599650 8.93519115
6.51690147 11.75104833 6.09881979
6.47622198 5.79221338 10.21387469
0.75928554 11.79389899 7.50052682
0.72961777 5.81538913 8.83362825
2.67225347 7.78340075 0.68805991
2.67562248 9.75260195 4.80452095
4.58768708 7.78501834 2.08556014
4.59526995 9.71008610 3.45342165
2.71604732 13.64652850 4.68183330
4.64764065 13.64471895 3.35596260
2.69117811 11.61278500 0.73276220
2.64392774 5.80696386 4.78778941
4.60372947 11.63011572 2.10462277
4.56045380 5.79915605 3.40440678
2.67070330 7.79143878 6.12282020
2.68099240 9.72591067 10.17739604
4.58817683 7.80265956 7.50922058
4.59329026 9.77805098 8.81036336
2.66482923 13.59131181 10.30176389
4.56822917 13.67137882 8.93027472
2.67952698 11.74547808 6.11123452
2.64486586 5.79198493 10.21542387
4.60153246 11.76567674 7.49062752
4.56000521 5.81062147 8.83259286
4.65501469 16.70201423 7.99690443
2.72109960 15.02916174 5.62919666
0.85665634 14.94280902 2.29441007
2.56029474 4.50474182 5.86217944
0.64221475 4.48140651 2.34085401
2.78524688 14.91914853 0.50159911
1.05149265 15.22645866 8.23954624
2.55897554 4.48365016 0.44471943
0.64480450 4.52754933 7.74261354
6.53813217 15.03930893 5.73496561
4.70351898 14.95910694 2.29890721
6.39049243 4.51176908 5.86606004
4.47631243 4.48827953 2.34046831
6.60376991 14.93972581 0.47885669
4.52890451 15.09952856 8.04587324
6.39140702 4.48460394 0.44377528
4.47513086 4.51980508 7.74505127
0.09406279 15.02687352 1.63444174
7.15138753 4.43183199 6.51873944
1.40138114 4.39597111 1.68855782
2.01457037 15.02998205 1.14466911
0.31164709 15.75655021 7.87261384
7.15010320 4.39890464 1.09677200
1.40718701 4.44078328 7.09248079
7.23128792 15.72777180 5.64969415
3.93453892 15.03502577 1.64270461
3.32028774 4.42278269 6.51531184
5.23483189 4.40181183 1.68750758
5.84203923 15.03867122 1.13724733
3.31808176 4.39938685 1.09724808
5.23696913 4.43677946 7.09361512
3.30475916 19.05385759 7.11219647
3.69125557 17.40859445 6.65975257
6.16643021 17.16715548 7.79745994
2.62261475 17.17912160 4.15951660
4.20033868 17.26802998 9.41341191
0.99964565 16.96272492 6.10046055
3.21433542 19.98910173 7.34220865
4.48437133 18.18538623 5.74551514
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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 2363
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2100846E+04 (-0.1160348E+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 = 23137.03415141
-Hartree energ DENC = -37314.65590575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36896221
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01263020
eigenvalues EBANDS = -531.97574233
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.84618823 eV
energy without entropy = 2100.85881843 energy(sigma->0) = 2100.85039830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2242154E+04 (-0.2152625E+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 = 23137.03415141
-Hartree energ DENC = -37314.65590575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36896221
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00361013
eigenvalues EBANDS = -2774.14577301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.30760212 eV
energy without entropy = -141.31121225 energy(sigma->0) = -141.30880549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3213531E+03 (-0.3182419E+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 = 23137.03415141
-Hartree energ DENC = -37314.65590575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36896221
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00324889
eigenvalues EBANDS = -3095.49853042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.66072077 eV
energy without entropy = -462.66396966 energy(sigma->0) = -462.66180373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1213023E+02 (-0.1206863E+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 = 23137.03415141
-Hartree energ DENC = -37314.65590575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36896221
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353209
eigenvalues EBANDS = -3107.62903955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.79094671 eV
energy without entropy = -474.79447879 energy(sigma->0) = -474.79212407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4629047E+00 (-0.4624425E+00)
number of electron 326.0000026 magnetization
augmentation part 11.8333430 magnetization
Broyden mixing:
rms(total) = 0.42088E+01 rms(broyden)= 0.42048E+01
rms(prec ) = 0.43632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37314.65590575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.36896221
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00353520
eigenvalues EBANDS = -3108.09194736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.25385140 eV
energy without entropy = -475.25738660 energy(sigma->0) = -475.25502980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2931679E+02 (-0.1256978E+02)
number of electron 326.0000030 magnetization
augmentation part 9.4966296 magnetization
Broyden mixing:
rms(total) = 0.24807E+01 rms(broyden)= 0.24798E+01
rms(prec ) = 0.25074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37707.74556170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19595905
PAW double counting = 19878.75418085 -19209.28732332
entropy T*S EENTRO = 0.00391744
eigenvalues EBANDS = -2704.77426121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93706328 eV
energy without entropy = -445.94098072 energy(sigma->0) = -445.93836909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1610593E+00 (-0.1602393E+01)
number of electron 326.0000032 magnetization
augmentation part 8.9320237 magnetization
Broyden mixing:
rms(total) = 0.10496E+01 rms(broyden)= 0.10494E+01
rms(prec ) = 0.10747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
1.1943 1.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37776.27694689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04905263
PAW double counting = 28211.75536101 -27542.33249697
entropy T*S EENTRO = 0.00331758
eigenvalues EBANDS = -2642.21243558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09812259 eV
energy without entropy = -446.10144018 energy(sigma->0) = -446.09922846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5026509E+00 (-0.1849382E+00)
number of electron 326.0000031 magnetization
augmentation part 9.1627587 magnetization
Broyden mixing:
rms(total) = 0.45087E+00 rms(broyden)= 0.45083E+00
rms(prec ) = 0.46441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
1.0384 1.0384 2.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37790.50851450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.90115403
PAW double counting = 31493.09542305 -30823.41278585
entropy T*S EENTRO = 0.00318134
eigenvalues EBANDS = -2629.58995536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59547167 eV
energy without entropy = -445.59865301 energy(sigma->0) = -445.59653211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5257923E-01 (-0.5241338E-01)
number of electron 326.0000031 magnetization
augmentation part 9.2170282 magnetization
Broyden mixing:
rms(total) = 0.84079E-01 rms(broyden)= 0.84052E-01
rms(prec ) = 0.89319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
2.5067 1.0927 1.0927 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37839.08130700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11203004
PAW double counting = 34568.45026467 -33899.01483187
entropy T*S EENTRO = 0.00320300
eigenvalues EBANDS = -2584.92827689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.54289243 eV
energy without entropy = -445.54609543 energy(sigma->0) = -445.54396010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9076354E-02 (-0.1325766E-01)
number of electron 326.0000032 magnetization
augmentation part 9.1742226 magnetization
Broyden mixing:
rms(total) = 0.50813E-01 rms(broyden)= 0.50771E-01
rms(prec ) = 0.54334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
2.3877 1.7064 1.0033 1.0797 1.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37850.15250255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85128078
PAW double counting = 34940.51388662 -34271.03115141
entropy T*S EENTRO = 0.00319487
eigenvalues EBANDS = -2574.65270271
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55196879 eV
energy without entropy = -445.55516365 energy(sigma->0) = -445.55303374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3966297E-02 (-0.2245395E-02)
number of electron 326.0000031 magnetization
augmentation part 9.1901220 magnetization
Broyden mixing:
rms(total) = 0.19043E-01 rms(broyden)= 0.19026E-01
rms(prec ) = 0.22553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
2.5553 1.8832 1.1322 1.0130 1.0504 1.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37849.11046034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69965309
PAW double counting = 34782.61841219 -34113.01698261
entropy T*S EENTRO = 0.00318215
eigenvalues EBANDS = -2575.66576518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55593508 eV
energy without entropy = -445.55911724 energy(sigma->0) = -445.55699580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2429916E-02 (-0.6021523E-03)
number of electron 326.0000031 magnetization
augmentation part 9.1915792 magnetization
Broyden mixing:
rms(total) = 0.10963E-01 rms(broyden)= 0.10959E-01
rms(prec ) = 0.14042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
2.7818 2.4412 0.9435 1.1102 1.1102 1.0545 1.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37852.41511891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89017108
PAW double counting = 34797.66065762 -34128.06556296
entropy T*S EENTRO = 0.00318145
eigenvalues EBANDS = -2572.54771889
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.55836500 eV
energy without entropy = -445.56154645 energy(sigma->0) = -445.55942548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2405899E-02 (-0.3013351E-03)
number of electron 326.0000031 magnetization
augmentation part 9.1860595 magnetization
Broyden mixing:
rms(total) = 0.64663E-02 rms(broyden)= 0.64597E-02
rms(prec ) = 0.86771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
2.6887 2.2837 1.0634 1.0634 1.1002 1.1002 1.0085 1.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37854.51852827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97984462
PAW double counting = 34777.68422864 -34108.07774166
entropy T*S EENTRO = 0.00317721
eigenvalues EBANDS = -2570.54777705
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56077090 eV
energy without entropy = -445.56394811 energy(sigma->0) = -445.56182997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8657929E-03 (-0.5873671E-04)
number of electron 326.0000031 magnetization
augmentation part 9.1889851 magnetization
Broyden mixing:
rms(total) = 0.46279E-02 rms(broyden)= 0.46259E-02
rms(prec ) = 0.69245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
2.7896 2.1714 1.7078 1.1080 1.1080 1.0147 1.0147 0.9656 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37854.46748765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97319842
PAW double counting = 34771.27335331 -34101.66918428
entropy T*S EENTRO = 0.00317733
eigenvalues EBANDS = -2570.59071944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56163669 eV
energy without entropy = -445.56481402 energy(sigma->0) = -445.56269580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1965725E-02 (-0.4364190E-04)
number of electron 326.0000031 magnetization
augmentation part 9.1884368 magnetization
Broyden mixing:
rms(total) = 0.28589E-02 rms(broyden)= 0.28565E-02
rms(prec ) = 0.45933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
3.3709 2.3643 2.3336 1.0075 1.0075 1.0632 1.0632 1.1239 0.8629 0.7846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37855.22593052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00528936
PAW double counting = 34763.70682680 -34094.11371490
entropy T*S EENTRO = 0.00317702
eigenvalues EBANDS = -2569.85527580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56360242 eV
energy without entropy = -445.56677944 energy(sigma->0) = -445.56466142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2194649E-02 (-0.3490775E-04)
number of electron 326.0000031 magnetization
augmentation part 9.1891618 magnetization
Broyden mixing:
rms(total) = 0.27356E-02 rms(broyden)= 0.27343E-02
rms(prec ) = 0.34167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
3.8647 2.5825 2.3217 0.9978 0.9978 1.0532 1.0532 1.1181 1.1181 0.8942
0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37855.61398058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01197035
PAW double counting = 34753.69634000 -34084.10287061
entropy T*S EENTRO = 0.00317596
eigenvalues EBANDS = -2569.47645780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56579707 eV
energy without entropy = -445.56897303 energy(sigma->0) = -445.56685572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1060244E-02 (-0.2701315E-04)
number of electron 326.0000031 magnetization
augmentation part 9.1905891 magnetization
Broyden mixing:
rms(total) = 0.18812E-02 rms(broyden)= 0.18792E-02
rms(prec ) = 0.22675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
4.1332 2.5857 2.3884 1.2280 1.2280 1.0417 1.0417 1.0095 1.0172 1.0172
0.8683 0.8683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37855.57900005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00887648
PAW double counting = 34757.20464597 -34087.60835636
entropy T*S EENTRO = 0.00317594
eigenvalues EBANDS = -2569.51222490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56685731 eV
energy without entropy = -445.57003325 energy(sigma->0) = -445.56791595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5090495E-03 (-0.1048980E-04)
number of electron 326.0000031 magnetization
augmentation part 9.1902244 magnetization
Broyden mixing:
rms(total) = 0.17494E-02 rms(broyden)= 0.17480E-02
rms(prec ) = 0.19761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6297
5.0576 2.7680 2.3473 2.0137 1.0140 1.0140 1.0235 1.0235 1.0533 1.0533
1.0289 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37855.51540698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01020731
PAW double counting = 34765.46400284 -34095.86819776
entropy T*S EENTRO = 0.00317598
eigenvalues EBANDS = -2569.57717336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56736636 eV
energy without entropy = -445.57054233 energy(sigma->0) = -445.56842502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.3121058E-03 (-0.4138356E-05)
number of electron 326.0000031 magnetization
augmentation part 9.1900029 magnetization
Broyden mixing:
rms(total) = 0.12035E-02 rms(broyden)= 0.12031E-02
rms(prec ) = 0.13343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7035
6.1470 3.0329 2.4408 2.2798 1.0738 1.0738 0.9581 0.9581 1.0338 1.0338
0.9236 0.9236 0.9853 0.9853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37855.40699831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00825660
PAW double counting = 34769.24361840 -34099.64806868
entropy T*S EENTRO = 0.00317619
eigenvalues EBANDS = -2569.68368828
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56767846 eV
energy without entropy = -445.57085465 energy(sigma->0) = -445.56873719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1135876E-03 (-0.4027350E-05)
number of electron 326.0000031 magnetization
augmentation part 9.1898444 magnetization
Broyden mixing:
rms(total) = 0.65591E-03 rms(broyden)= 0.65494E-03
rms(prec ) = 0.73393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
6.3322 3.0726 2.4149 2.3092 1.0389 1.0389 0.9874 0.9874 1.0947 1.0947
1.0062 1.0062 0.9215 0.9215 0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37855.29402005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00642862
PAW double counting = 34770.20941526 -34100.61391590
entropy T*S EENTRO = 0.00317634
eigenvalues EBANDS = -2569.79490194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56779205 eV
energy without entropy = -445.57096839 energy(sigma->0) = -445.56885083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3540931E-04 (-0.6613650E-06)
number of electron 326.0000031 magnetization
augmentation part 9.1897871 magnetization
Broyden mixing:
rms(total) = 0.43188E-03 rms(broyden)= 0.43171E-03
rms(prec ) = 0.50339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6908
6.8474 3.0711 2.4049 2.4049 1.0401 1.0401 1.2637 1.2637 0.9475 0.9475
1.0421 1.0421 0.9992 0.9032 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37855.23456900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00552005
PAW double counting = 34769.33058347 -34099.73452194
entropy T*S EENTRO = 0.00317630
eigenvalues EBANDS = -2569.85404196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56782746 eV
energy without entropy = -445.57100377 energy(sigma->0) = -445.56888623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3987522E-04 (-0.3840306E-06)
number of electron 326.0000031 magnetization
augmentation part 9.1898293 magnetization
Broyden mixing:
rms(total) = 0.28973E-03 rms(broyden)= 0.28961E-03
rms(prec ) = 0.34759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
7.1471 3.1168 2.4812 2.4812 1.8942 1.0107 1.0107 1.0078 1.0078 1.0808
1.0808 0.9666 0.9666 1.0372 1.0372 0.8421 0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37855.16390227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00497773
PAW double counting = 34767.90612815 -34098.30963124
entropy T*S EENTRO = 0.00317627
eigenvalues EBANDS = -2569.92464160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56786734 eV
energy without entropy = -445.57104360 energy(sigma->0) = -445.56892609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3269359E-04 (-0.2064032E-06)
number of electron 326.0000031 magnetization
augmentation part 9.1897876 magnetization
Broyden mixing:
rms(total) = 0.26001E-03 rms(broyden)= 0.25993E-03
rms(prec ) = 0.29299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7400
7.4140 3.5677 2.6345 2.3006 2.3006 1.0524 1.0524 1.1769 1.1769 0.9679
0.9679 0.9868 0.9868 1.0577 1.0577 0.9109 0.8540 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37855.10031798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00544254
PAW double counting = 34767.12117317 -34097.52502732
entropy T*S EENTRO = 0.00317623
eigenvalues EBANDS = -2569.98837229
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56790003 eV
energy without entropy = -445.57107626 energy(sigma->0) = -445.56895877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1774739E-04 (-0.2041798E-06)
number of electron 326.0000031 magnetization
augmentation part 9.1897580 magnetization
Broyden mixing:
rms(total) = 0.13171E-03 rms(broyden)= 0.13156E-03
rms(prec ) = 0.15223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7557
7.6365 3.9066 2.8259 2.3142 2.3142 1.0422 1.0422 1.2360 1.2360 1.0907
1.0907 1.0044 1.0044 1.0005 1.0005 0.9226 0.9226 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37855.04382539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00508528
PAW double counting = 34766.88003631 -34097.28426735
entropy T*S EENTRO = 0.00317622
eigenvalues EBANDS = -2570.04414847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56791778 eV
energy without entropy = -445.57109400 energy(sigma->0) = -445.56897652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1005297E-04 (-0.1738083E-06)
number of electron 326.0000031 magnetization
augmentation part 9.1897720 magnetization
Broyden mixing:
rms(total) = 0.14378E-03 rms(broyden)= 0.14366E-03
rms(prec ) = 0.15435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7546
7.7529 4.2011 2.8721 2.3477 2.3477 1.3180 1.3180 1.0596 1.0596 1.2180
1.2180 0.9627 0.9627 1.0202 1.0202 0.8941 0.8941 0.9442 0.8408 0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37855.00225777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00455326
PAW double counting = 34766.57222137 -34096.97622856
entropy T*S EENTRO = 0.00317621
eigenvalues EBANDS = -2570.08541796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56792783 eV
energy without entropy = -445.57110404 energy(sigma->0) = -445.56898657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3487417E-05 (-0.4346625E-07)
number of electron 326.0000031 magnetization
augmentation part 9.1897720 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23137.03415141
-Hartree energ DENC = -37854.98366190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00426788
PAW double counting = 34766.50409131 -34096.90785279
entropy T*S EENTRO = 0.00317620
eigenvalues EBANDS = -2570.10397763
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56793132 eV
energy without entropy = -445.57110752 energy(sigma->0) = -445.56899005
--------------------------------------------------------------------------------------------------------
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 -89.2576 2 -89.3002 3 -89.2561 4 -89.2741 5 -89.6035
6 -89.5701 7 -89.1883 8 -89.6187 9 -89.1810 10 -89.6122
11 -91.5540 12 -89.2258 13 -89.2729 14 -89.2403 15 -89.3390
16 -89.5570 17 -89.5684 18 -89.2892 19 -89.6080 20 -89.3188
21 -89.6203 22 -89.2552 23 -89.3217 24 -89.2578 25 -89.2714
26 -89.7876 27 -89.5521 28 -89.1401 29 -89.6222 30 -89.1778
31 -89.6115 32 -89.2323 33 -89.2751 34 -89.2362 35 -89.3300
36 -89.4689 37 -89.7862 38 -89.3332 39 -89.6081 40 -89.3435
41 -89.6193 42 -91.4644 43 -76.9643 44 -76.4504 45 -76.4316
46 -76.4341 47 -76.3697 48 -76.3519 49 -76.4341 50 -76.4368
51 -76.4299 52 -76.4207 53 -76.4264 54 -76.4310 55 -76.4294
56 -76.8768 57 -76.4336 58 -76.4294 59 -39.6467 60 -39.7380
61 -39.7694 62 -39.6033 63 -40.3108 64 -39.7663 65 -39.7425
66 -40.4688 67 -39.5719 68 -39.7455 69 -39.7657 70 -39.6218
71 -39.7689 72 -39.7355 73 -39.4841 74 -71.2451 75 -81.6518
76 -81.4614 77 -81.2803 78 -82.0315 79 -79.1722 80 -82.0882
E-fermi : -0.0296 XC(G=0): -5.5313 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6286 2.00000
2 -26.2737 2.00000
3 -25.9568 2.00000
4 -25.5644 2.00000
5 -25.3435 2.00000
6 -23.4926 2.00000
7 -21.2163 2.00000
8 -21.1662 2.00000
9 -21.1229 2.00000
10 -21.0927 2.00000
11 -20.9009 2.00000
12 -20.6903 2.00000
13 -20.6381 2.00000
14 -20.6342 2.00000
15 -20.6330 2.00000
16 -20.6309 2.00000
17 -20.6288 2.00000
18 -20.6138 2.00000
19 -20.5376 2.00000
20 -20.1932 2.00000
21 -20.1327 2.00000
22 -20.0673 2.00000
23 -16.5979 2.00000
24 -11.8307 2.00000
25 -11.2398 2.00000
26 -11.0828 2.00000
27 -10.7753 2.00000
28 -10.7474 2.00000
29 -10.6257 2.00000
30 -10.3619 2.00000
31 -10.3100 2.00000
32 -10.1822 2.00000
33 -10.0481 2.00000
34 -9.8507 2.00000
35 -9.8345 2.00000
36 -9.7134 2.00000
37 -9.7096 2.00000
38 -9.6367 2.00000
39 -9.5851 2.00000
40 -9.5697 2.00000
41 -9.4920 2.00000
42 -9.3621 2.00000
43 -9.1443 2.00000
44 -9.1258 2.00000
45 -9.1165 2.00000
46 -9.0509 2.00000
47 -8.9532 2.00000
48 -8.8995 2.00000
49 -8.8498 2.00000
50 -8.8030 2.00000
51 -8.6032 2.00000
52 -8.5759 2.00000
53 -8.3318 2.00000
54 -8.2892 2.00000
55 -8.2354 2.00000
56 -8.1079 2.00000
57 -8.0729 2.00000
58 -8.0422 2.00000
59 -7.9337 2.00000
60 -7.8420 2.00000
61 -7.7390 2.00000
62 -7.5631 2.00000
63 -7.4829 2.00000
64 -7.3724 2.00000
65 -7.3031 2.00000
66 -7.2649 2.00000
67 -7.1410 2.00000
68 -7.1239 2.00000
69 -7.0740 2.00000
70 -6.8409 2.00000
71 -6.7514 2.00000
72 -6.6905 2.00000
73 -6.5668 2.00000
74 -6.5572 2.00000
75 -6.4682 2.00000
76 -6.4430 2.00000
77 -6.3870 2.00000
78 -6.3150 2.00000
79 -6.3039 2.00000
80 -6.2886 2.00000
81 -6.2661 2.00000
82 -6.1854 2.00000
83 -6.1369 2.00000
84 -6.0604 2.00000
85 -6.0322 2.00000
86 -5.8647 2.00000
87 -5.8326 2.00000
88 -5.7628 2.00000
89 -5.6886 2.00000
90 -5.6246 2.00000
91 -5.4493 2.00000
92 -5.3303 2.00000
93 -5.3039 2.00000
94 -5.1770 2.00000
95 -5.1720 2.00000
96 -5.1149 2.00000
97 -5.0533 2.00000
98 -5.0248 2.00000
99 -4.9087 2.00000
100 -4.7930 2.00000
101 -4.7523 2.00000
102 -4.6859 2.00000
103 -4.5858 2.00000
104 -4.5398 2.00000
105 -4.4609 2.00000
106 -4.4549 2.00000
107 -4.4268 2.00000
108 -4.3448 2.00000
109 -4.2852 2.00000
110 -4.2222 2.00000
111 -4.1802 2.00000
112 -4.1554 2.00000
113 -4.1351 2.00000
114 -4.1157 2.00000
115 -4.1003 2.00000
116 -4.0409 2.00000
117 -4.0112 2.00000
118 -3.9797 2.00000
119 -3.9305 2.00000
120 -3.8500 2.00000
121 -3.8321 2.00000
122 -3.6846 2.00000
123 -3.6099 2.00000
124 -3.5533 2.00000
125 -3.5393 2.00000
126 -3.3479 2.00000
127 -3.3214 2.00000
128 -3.3098 2.00000
129 -3.2527 2.00000
130 -3.2059 2.00000
131 -3.1931 2.00000
132 -3.1633 2.00000
133 -3.0780 2.00000
134 -3.0353 2.00000
135 -3.0002 2.00000
136 -2.9565 2.00000
137 -2.9354 2.00000
138 -2.6800 2.00000
139 -2.6512 2.00000
140 -2.6127 2.00000
141 -2.2051 2.00000
142 -2.1818 2.00000
143 -2.0770 2.00000
144 -1.9620 2.00000
145 -1.8408 2.00000
146 -1.8282 2.00000
147 -1.7919 2.00000
148 -1.7679 2.00000
149 -1.7200 2.00000
150 -1.7085 2.00000
151 -1.6845 2.00000
152 -1.6664 2.00000
153 -1.6510 2.00000
154 -1.6317 2.00000
155 -1.4362 2.00000
156 -1.3893 2.00000
157 -1.3540 2.00000
158 -1.2839 2.00000
159 -1.1867 2.00000
160 -0.9656 2.00000
161 -0.8510 2.00000
162 -0.5210 2.00280
163 -0.1967 1.99703
164 0.8205 -0.00000
165 1.1464 -0.00000
166 1.1607 -0.00000
167 1.1751 -0.00000
168 1.2182 -0.00000
169 1.2247 -0.00000
170 1.3607 -0.00000
171 1.3648 -0.00000
172 1.4134 -0.00000
173 1.5030 -0.00000
174 1.5269 -0.00000
175 1.5455 -0.00000
176 1.7040 -0.00000
177 1.7334 -0.00000
178 1.8896 -0.00000
179 1.9692 -0.00000
180 2.0411 -0.00000
181 2.1725 -0.00000
182 2.1883 -0.00000
183 2.5561 -0.00000
184 2.5620 -0.00000
185 2.6611 -0.00000
186 2.6696 -0.00000
187 2.7691 -0.00000
188 2.7988 -0.00000
189 2.8769 -0.00000
190 2.9277 -0.00000
191 2.9549 -0.00000
192 2.9799 -0.00000
193 2.9902 -0.00000
194 3.0159 -0.00000
195 3.0498 -0.00000
196 3.3269 -0.00000
197 3.3401 -0.00000
198 3.3850 -0.00000
199 3.4758 -0.00000
200 3.5405 -0.00000
201 3.6383 -0.00000
202 3.6898 -0.00000
203 3.7460 -0.00000
204 3.7563 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.6265 2.00000
2 -26.2769 2.00000
3 -25.9530 2.00000
4 -25.5644 2.00000
5 -25.3432 2.00000
6 -23.4917 2.00000
7 -21.1009 2.00000
8 -21.0513 2.00000
9 -21.0223 2.00000
10 -21.0095 2.00000
11 -21.0063 2.00000
12 -20.9763 2.00000
13 -20.9733 2.00000
14 -20.9004 2.00000
15 -20.6913 2.00000
16 -20.5368 2.00000
17 -20.3146 2.00000
18 -20.3116 2.00000
19 -20.2752 2.00000
20 -20.2716 2.00000
21 -20.2404 2.00000
22 -20.2107 2.00000
23 -16.5970 2.00000
24 -11.3355 2.00000
25 -11.2942 2.00000
26 -11.0670 2.00000
27 -10.8874 2.00000
28 -10.6918 2.00000
29 -10.4698 2.00000
30 -10.3700 2.00000
31 -10.3473 2.00000
32 -10.2754 2.00000
33 -10.2235 2.00000
34 -10.1438 2.00000
35 -10.0651 2.00000
36 -10.0089 2.00000
37 -9.8523 2.00000
38 -9.7765 2.00000
39 -9.7466 2.00000
40 -9.6975 2.00000
41 -9.6047 2.00000
42 -9.2313 2.00000
43 -9.1738 2.00000
44 -9.1491 2.00000
45 -9.0152 2.00000
46 -8.9875 2.00000
47 -8.9624 2.00000
48 -8.9038 2.00000
49 -8.8379 2.00000
50 -8.8342 2.00000
51 -8.8302 2.00000
52 -8.6561 2.00000
53 -8.3899 2.00000
54 -8.1737 2.00000
55 -8.1406 2.00000
56 -8.0329 2.00000
57 -7.9294 2.00000
58 -7.9101 2.00000
59 -7.8624 2.00000
60 -7.8159 2.00000
61 -7.7718 2.00000
62 -7.6255 2.00000
63 -7.5832 2.00000
64 -7.5205 2.00000
65 -7.1740 2.00000
66 -7.0878 2.00000
67 -6.9785 2.00000
68 -6.9759 2.00000
69 -6.9529 2.00000
70 -6.9432 2.00000
71 -6.7380 2.00000
72 -6.6491 2.00000
73 -6.4839 2.00000
74 -6.4655 2.00000
75 -6.3214 2.00000
76 -6.2951 2.00000
77 -6.2569 2.00000
78 -6.1710 2.00000
79 -6.1540 2.00000
80 -6.1083 2.00000
81 -6.0869 2.00000
82 -5.9536 2.00000
83 -5.8157 2.00000
84 -5.7424 2.00000
85 -5.6835 2.00000
86 -5.5568 2.00000
87 -5.4953 2.00000
88 -5.4729 2.00000
89 -5.4203 2.00000
90 -5.3956 2.00000
91 -5.3716 2.00000
92 -5.2512 2.00000
93 -5.2404 2.00000
94 -5.1098 2.00000
95 -5.0650 2.00000
96 -4.9348 2.00000
97 -4.9177 2.00000
98 -4.9047 2.00000
99 -4.8346 2.00000
100 -4.8272 2.00000
101 -4.8030 2.00000
102 -4.7537 2.00000
103 -4.6638 2.00000
104 -4.6312 2.00000
105 -4.5804 2.00000
106 -4.5064 2.00000
107 -4.4871 2.00000
108 -4.4446 2.00000
109 -4.3914 2.00000
110 -4.3711 2.00000
111 -4.3251 2.00000
112 -4.2943 2.00000
113 -4.2627 2.00000
114 -4.1566 2.00000
115 -4.1129 2.00000
116 -4.0446 2.00000
117 -3.9554 2.00000
118 -3.9431 2.00000
119 -3.8911 2.00000
120 -3.8583 2.00000
121 -3.8204 2.00000
122 -3.7797 2.00000
123 -3.6896 2.00000
124 -3.6261 2.00000
125 -3.4781 2.00000
126 -3.4671 2.00000
127 -3.4476 2.00000
128 -3.4372 2.00000
129 -3.3345 2.00000
130 -3.3131 2.00000
131 -3.3078 2.00000
132 -3.3049 2.00000
133 -3.2073 2.00000
134 -3.1583 2.00000
135 -3.0319 2.00000
136 -2.9908 2.00000
137 -2.8769 2.00000
138 -2.8416 2.00000
139 -2.7795 2.00000
140 -2.7688 2.00000
141 -2.6383 2.00000
142 -2.5941 2.00000
143 -2.5817 2.00000
144 -2.5803 2.00000
145 -2.5361 2.00000
146 -2.4473 2.00000
147 -2.3951 2.00000
148 -2.2750 2.00000
149 -2.2206 2.00000
150 -1.8219 2.00000
151 -1.8000 2.00000
152 -1.7299 2.00000
153 -1.7183 2.00000
154 -1.6782 2.00000
155 -1.6635 2.00000
156 -1.5436 2.00000
157 -1.5083 2.00000
158 -1.4494 2.00000
159 -1.4328 2.00000
160 -1.4038 2.00000
161 -1.3649 2.00000
162 -1.2362 2.00000
163 -1.2250 2.00000
164 0.8759 -0.00000
165 0.8783 -0.00000
166 1.3150 -0.00000
167 1.3629 -0.00000
168 1.4963 -0.00000
169 1.9925 -0.00000
170 2.0347 -0.00000
171 2.0864 -0.00000
172 2.1075 -0.00000
173 2.1389 -0.00000
174 2.1648 -0.00000
175 2.3168 -0.00000
176 2.3181 -0.00000
177 2.4939 -0.00000
178 2.5174 -0.00000
179 2.6461 -0.00000
180 2.6532 -0.00000
181 2.7574 -0.00000
182 2.7776 -0.00000
183 2.8708 -0.00000
184 2.8769 -0.00000
185 2.8970 -0.00000
186 2.9103 -0.00000
187 2.9200 -0.00000
188 2.9289 -0.00000
189 3.0801 -0.00000
190 3.0996 -0.00000
191 3.1430 -0.00000
192 3.1540 -0.00000
193 3.3095 -0.00000
194 3.3422 -0.00000
195 3.8299 -0.00000
196 3.8533 -0.00000
197 3.8765 -0.00000
198 3.8796 -0.00000
199 3.9287 -0.00000
200 3.9522 -0.00000
201 3.9930 -0.00000
202 3.9947 -0.00000
203 4.0681 -0.00000
204 4.1428 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -26.6280 2.00000
2 -26.2733 2.00000
3 -25.9563 2.00000
4 -25.5640 2.00000
5 -25.3432 2.00000
6 -23.4921 2.00000
7 -21.2140 2.00000
8 -21.1499 2.00000
9 -21.1400 2.00000
10 -21.0961 2.00000
11 -20.8997 2.00000
12 -20.6906 2.00000
13 -20.6381 2.00000
14 -20.6337 2.00000
15 -20.6323 2.00000
16 -20.6315 2.00000
17 -20.6290 2.00000
18 -20.6137 2.00000
19 -20.5358 2.00000
20 -20.1707 2.00000
21 -20.1534 2.00000
22 -20.0676 2.00000
23 -16.5978 2.00000
24 -11.5868 2.00000
25 -11.5584 2.00000
26 -11.1065 2.00000
27 -11.0429 2.00000
28 -10.8015 2.00000
29 -10.5408 2.00000
30 -10.2788 2.00000
31 -10.1961 2.00000
32 -9.8302 2.00000
33 -9.8029 2.00000
34 -9.7588 2.00000
35 -9.7170 2.00000
36 -9.6983 2.00000
37 -9.6654 2.00000
38 -9.6013 2.00000
39 -9.5777 2.00000
40 -9.5733 2.00000
41 -9.5679 2.00000
42 -9.4918 2.00000
43 -9.3714 2.00000
44 -9.1629 2.00000
45 -9.1469 2.00000
46 -9.1110 2.00000
47 -9.0545 2.00000
48 -8.9675 2.00000
49 -8.8551 2.00000
50 -8.8131 2.00000
51 -8.7406 2.00000
52 -8.7308 2.00000
53 -8.3082 2.00000
54 -8.2705 2.00000
55 -8.2572 2.00000
56 -8.1494 2.00000
57 -8.1006 2.00000
58 -8.0374 2.00000
59 -7.8820 2.00000
60 -7.8072 2.00000
61 -7.7187 2.00000
62 -7.7106 2.00000
63 -7.6315 2.00000
64 -7.5490 2.00000
65 -7.2845 2.00000
66 -7.2211 2.00000
67 -7.0627 2.00000
68 -7.0292 2.00000
69 -6.8199 2.00000
70 -6.7915 2.00000
71 -6.6903 2.00000
72 -6.5969 2.00000
73 -6.4764 2.00000
74 -6.4041 2.00000
75 -6.3428 2.00000
76 -6.3093 2.00000
77 -6.2931 2.00000
78 -6.2862 2.00000
79 -6.2817 2.00000
80 -6.2646 2.00000
81 -6.2126 2.00000
82 -6.1634 2.00000
83 -6.1413 2.00000
84 -6.0757 2.00000
85 -6.0157 2.00000
86 -5.9239 2.00000
87 -5.9088 2.00000
88 -5.7414 2.00000
89 -5.6368 2.00000
90 -5.6235 2.00000
91 -5.6149 2.00000
92 -5.4519 2.00000
93 -5.3591 2.00000
94 -5.3058 2.00000
95 -5.1464 2.00000
96 -4.9973 2.00000
97 -4.9246 2.00000
98 -4.8973 2.00000
99 -4.8747 2.00000
100 -4.8722 2.00000
101 -4.8572 2.00000
102 -4.8444 2.00000
103 -4.7400 2.00000
104 -4.7228 2.00000
105 -4.6613 2.00000
106 -4.5833 2.00000
107 -4.5124 2.00000
108 -4.4864 2.00000
109 -4.3990 2.00000
110 -4.2612 2.00000
111 -4.2439 2.00000
112 -4.2297 2.00000
113 -4.2079 2.00000
114 -4.1594 2.00000
115 -4.0654 2.00000
116 -4.0340 2.00000
117 -4.0029 2.00000
118 -3.9782 2.00000
119 -3.9263 2.00000
120 -3.8964 2.00000
121 -3.8532 2.00000
122 -3.8110 2.00000
123 -3.6340 2.00000
124 -3.5365 2.00000
125 -3.3143 2.00000
126 -3.3084 2.00000
127 -3.1205 2.00000
128 -3.0898 2.00000
129 -3.0635 2.00000
130 -3.0627 2.00000
131 -2.9674 2.00000
132 -2.9428 2.00000
133 -2.9033 2.00000
134 -2.9022 2.00000
135 -2.8984 2.00000
136 -2.8661 2.00000
137 -2.6740 2.00000
138 -2.6625 2.00000
139 -2.6338 2.00000
140 -2.4474 2.00000
141 -2.4143 2.00000
142 -2.3613 2.00000
143 -2.2773 2.00000
144 -2.2313 2.00000
145 -2.2095 2.00000
146 -2.1726 2.00000
147 -2.1535 2.00000
148 -1.7779 2.00000
149 -1.7445 2.00000
150 -1.7213 2.00000
151 -1.7146 2.00000
152 -1.6046 2.00000
153 -1.5961 2.00000
154 -1.4482 2.00000
155 -1.4339 2.00000
156 -1.1851 2.00000
157 -1.1593 2.00000
158 -1.1033 2.00000
159 -1.0782 2.00000
160 -0.7557 2.00000
161 -0.7124 2.00002
162 -0.6690 2.00006
163 -0.6545 2.00009
164 0.8244 -0.00000
165 0.9160 -0.00000
166 1.3976 -0.00000
167 1.4627 -0.00000
168 1.4884 -0.00000
169 1.5246 -0.00000
170 1.5294 -0.00000
171 1.5388 -0.00000
172 1.5780 -0.00000
173 1.5828 -0.00000
174 1.6164 -0.00000
175 1.6393 -0.00000
176 1.6516 -0.00000
177 1.6922 -0.00000
178 1.7109 -0.00000
179 1.9660 -0.00000
180 2.0053 -0.00000
181 2.1437 -0.00000
182 2.1738 -0.00000
183 2.2587 -0.00000
184 2.2930 -0.00000
185 2.3389 -0.00000
186 2.3701 -0.00000
187 2.4706 -0.00000
188 2.5164 -0.00000
189 2.5843 -0.00000
190 2.6165 -0.00000
191 2.8270 -0.00000
192 2.9183 -0.00000
193 2.9377 -0.00000
194 2.9685 -0.00000
195 2.9851 -0.00000
196 3.0150 -0.00000
197 3.0546 -0.00000
198 3.0907 -0.00000
199 3.4620 -0.00000
200 3.5299 -0.00000
201 3.6219 -0.00000
202 3.6327 -0.00000
203 3.6701 -0.00000
204 3.6874 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -26.6266 2.00000
2 -26.2769 2.00000
3 -25.9533 2.00000
4 -25.5648 2.00000
5 -25.3434 2.00000
6 -23.4920 2.00000
7 -21.0978 2.00000
8 -21.0505 2.00000
9 -21.0288 2.00000
10 -20.9971 2.00000
11 -20.9934 2.00000
12 -20.9902 2.00000
13 -20.9875 2.00000
14 -20.8989 2.00000
15 -20.6921 2.00000
16 -20.5351 2.00000
17 -20.3004 2.00000
18 -20.2978 2.00000
19 -20.2883 2.00000
20 -20.2841 2.00000
21 -20.2407 2.00000
22 -20.2107 2.00000
23 -16.5970 2.00000
24 -11.1882 2.00000
25 -11.1338 2.00000
26 -11.0571 2.00000
27 -11.0299 2.00000
28 -10.9165 2.00000
29 -10.7565 2.00000
30 -10.5253 2.00000
31 -10.5106 2.00000
32 -10.4033 2.00000
33 -10.1804 2.00000
34 -9.9634 2.00000
35 -9.9579 2.00000
36 -9.8671 2.00000
37 -9.6861 2.00000
38 -9.4241 2.00000
39 -9.3549 2.00000
40 -9.3516 2.00000
41 -9.3332 2.00000
42 -9.3102 2.00000
43 -9.2870 2.00000
44 -9.2716 2.00000
45 -9.2418 2.00000
46 -9.0371 2.00000
47 -8.9751 2.00000
48 -8.9131 2.00000
49 -8.8684 2.00000
50 -8.8248 2.00000
51 -8.8178 2.00000
52 -8.8026 2.00000
53 -8.7795 2.00000
54 -8.6063 2.00000
55 -8.3771 2.00000
56 -8.0535 2.00000
57 -7.8278 2.00000
58 -7.7580 2.00000
59 -7.7116 2.00000
60 -7.6790 2.00000
61 -7.6657 2.00000
62 -7.6589 2.00000
63 -7.6561 2.00000
64 -7.5883 2.00000
65 -7.5399 2.00000
66 -7.4236 2.00000
67 -6.8561 2.00000
68 -6.7563 2.00000
69 -6.6278 2.00000
70 -6.5559 2.00000
71 -6.5062 2.00000
72 -6.4545 2.00000
73 -6.4203 2.00000
74 -6.3951 2.00000
75 -6.3234 2.00000
76 -6.3163 2.00000
77 -6.2287 2.00000
78 -6.2170 2.00000
79 -6.1689 2.00000
80 -6.1389 2.00000
81 -6.0715 2.00000
82 -6.0357 2.00000
83 -5.9653 2.00000
84 -5.9417 2.00000
85 -5.8333 2.00000
86 -5.7451 2.00000
87 -5.6779 2.00000
88 -5.6351 2.00000
89 -5.5598 2.00000
90 -5.4287 2.00000
91 -5.3631 2.00000
92 -5.2431 2.00000
93 -5.1446 2.00000
94 -5.0786 2.00000
95 -5.0129 2.00000
96 -4.9981 2.00000
97 -4.9446 2.00000
98 -4.9387 2.00000
99 -4.8369 2.00000
100 -4.7760 2.00000
101 -4.6921 2.00000
102 -4.6487 2.00000
103 -4.6252 2.00000
104 -4.6112 2.00000
105 -4.5967 2.00000
106 -4.5746 2.00000
107 -4.5557 2.00000
108 -4.5424 2.00000
109 -4.4526 2.00000
110 -4.4422 2.00000
111 -4.3563 2.00000
112 -4.2793 2.00000
113 -4.1144 2.00000
114 -3.9081 2.00000
115 -3.8289 2.00000
116 -3.8080 2.00000
117 -3.7963 2.00000
118 -3.7933 2.00000
119 -3.7507 2.00000
120 -3.7122 2.00000
121 -3.6115 2.00000
122 -3.5944 2.00000
123 -3.5606 2.00000
124 -3.5572 2.00000
125 -3.5309 2.00000
126 -3.5127 2.00000
127 -3.4910 2.00000
128 -3.4800 2.00000
129 -3.3942 2.00000
130 -3.3930 2.00000
131 -3.3449 2.00000
132 -3.3129 2.00000
133 -3.3059 2.00000
134 -3.2863 2.00000
135 -3.1364 2.00000
136 -3.1340 2.00000
137 -3.1091 2.00000
138 -3.1014 2.00000
139 -2.8858 2.00000
140 -2.8227 2.00000
141 -2.7961 2.00000
142 -2.7754 2.00000
143 -2.6229 2.00000
144 -2.4166 2.00000
145 -2.4052 2.00000
146 -2.3451 2.00000
147 -2.3374 2.00000
148 -2.0812 2.00000
149 -2.0651 2.00000
150 -2.0070 2.00000
151 -1.9847 2.00000
152 -1.9494 2.00000
153 -1.9428 2.00000
154 -1.9200 2.00000
155 -1.8879 2.00000
156 -1.4498 2.00000
157 -1.4248 2.00000
158 -1.3425 2.00000
159 -1.3297 2.00000
160 -1.2559 2.00000
161 -1.2386 2.00000
162 -1.2322 2.00000
163 -1.2087 2.00000
164 1.4158 -0.00000
165 1.6467 -0.00000
166 1.6766 -0.00000
167 1.6969 -0.00000
168 1.7021 -0.00000
169 1.7157 -0.00000
170 1.7196 -0.00000
171 1.7267 -0.00000
172 1.7405 -0.00000
173 1.8506 -0.00000
174 1.8671 -0.00000
175 1.9104 -0.00000
176 1.9149 -0.00000
177 2.2468 -0.00000
178 2.2631 -0.00000
179 2.2841 -0.00000
180 2.2990 -0.00000
181 2.6209 -0.00000
182 2.6243 -0.00000
183 2.6338 -0.00000
184 2.6543 -0.00000
185 3.1413 -0.00000
186 3.1555 -0.00000
187 3.1919 -0.00000
188 3.2043 -0.00000
189 3.2223 -0.00000
190 3.2463 -0.00000
191 3.2785 -0.00000
192 3.3626 -0.00000
193 3.6477 -0.00000
194 3.6626 -0.00000
195 3.6813 -0.00000
196 3.6939 -0.00000
197 3.7685 -0.00000
198 3.8026 -0.00000
199 3.8191 -0.00000
200 3.8466 -0.00000
201 4.2414 -0.00000
202 4.2687 -0.00000
203 4.2886 -0.00000
204 4.3128 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.124 26.685 0.002 0.001 0.000 0.003 0.001 0.000
26.685 37.241 0.002 0.001 0.000 0.004 0.002 0.000
0.002 0.002 4.285 -0.000 -0.000 7.990 -0.001 -0.000
0.001 0.001 -0.000 4.285 -0.000 -0.001 7.990 -0.000
0.000 0.000 -0.000 -0.000 4.285 -0.000 -0.000 7.990
0.003 0.004 7.990 -0.001 -0.000 14.909 -0.001 -0.000
0.001 0.002 -0.001 7.990 -0.000 -0.001 14.909 -0.000
0.000 0.000 -0.000 -0.000 7.990 -0.000 -0.000 14.909
total augmentation occupancy for first ion, spin component: 1
5.547 -2.072 -0.008 0.035 -0.004 0.006 -0.011 0.001
-2.072 0.886 -0.013 -0.033 0.002 0.001 0.008 -0.001
-0.008 -0.013 2.967 0.008 0.006 -0.663 0.002 -0.002
0.035 -0.033 0.008 2.896 0.006 0.003 -0.650 -0.002
-0.004 0.002 0.006 0.006 2.909 -0.002 -0.001 -0.646
0.006 0.001 -0.663 0.003 -0.002 0.157 -0.001 0.001
-0.011 0.008 0.002 -0.650 -0.001 -0.001 0.154 0.000
0.001 -0.001 -0.002 -0.002 -0.646 0.001 0.000 0.152
------------------------ 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 29227.57712-34611.48052 28520.87186 129.77075 -35.93458 -54.26872
Hartree 33649.04308-28356.79275 32562.68066 46.97192 6.80353 1.37986
E(xc) -1328.70971 -1329.65545 -1327.50022 0.29382 -0.10117 -0.18744
Local -67136.42187 58706.45999-65314.41603 -168.43822 15.52769 37.90866
n-local 902.63980 904.75147 904.19320 2.13545 -3.14818 -0.07922
augment -24.65585 -20.23098 -22.93029 -1.14874 1.46137 2.41011
Kinetic 4566.55946 4541.97422 4510.60370 -9.64461 16.05755 10.82678
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5886797 -20.4173565 -21.9404600 -0.0596292 0.6661985 -2.0099705
in kB 0.4484310 -15.5530682 -16.7133033 -0.0454230 0.5074815 -1.5311095
external PRESSURE = -10.6059801 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.304E+00 0.143E+03 0.327E+01 0.286E+00 -.143E+03 -.353E+01 0.227E-01 0.586E+00 0.252E+00 -.176E-05 -.829E-04 0.263E-04
-.307E+00 0.843E+02 -.307E+01 0.281E+00 -.847E+02 0.248E+01 0.414E-01 0.399E+00 0.626E+00 0.183E-06 -.372E-04 -.680E-05
-.265E+00 0.143E+03 -.263E+01 0.235E+00 -.144E+03 0.291E+01 0.339E-01 0.540E+00 -.277E+00 -.139E-05 -.996E-04 0.943E-05
0.318E+00 0.892E+02 -.384E+00 -.344E+00 -.889E+02 0.572E+00 0.322E-01 -.272E+00 -.216E+00 -.167E-05 -.301E-04 0.649E-05
0.117E+01 -.347E+02 0.534E+02 -.437E+00 0.340E+02 -.557E+02 -.722E+00 0.688E+00 0.233E+01 0.167E-04 -.393E-04 0.559E-05
0.125E+02 -.385E+02 -.309E+02 -.127E+02 0.372E+02 0.327E+02 0.148E+00 0.127E+01 -.189E+01 0.291E-05 -.268E-05 0.729E-04
-.680E+00 0.284E+02 0.189E+01 0.659E+00 -.280E+02 -.222E+01 0.481E-01 -.264E+00 0.259E+00 -.462E-05 0.105E-04 -.781E-05
-.288E+01 0.211E+03 0.512E+02 0.287E+01 -.210E+03 -.528E+02 0.674E-02 -.112E+01 0.164E+01 0.827E-06 0.710E-04 -.124E-03
0.229E+01 0.296E+02 -.108E+01 -.213E+01 -.291E+02 0.139E+01 -.159E+00 -.399E+00 -.277E+00 0.591E-05 0.713E-05 0.474E-06
-.285E+01 0.213E+03 -.498E+02 0.285E+01 -.211E+03 0.514E+02 0.653E-03 -.135E+01 -.161E+01 0.757E-06 -.144E-04 -.319E-04
0.756E+01 -.338E+03 0.170E+02 -.534E+01 0.335E+03 -.192E+02 -.213E+01 0.296E+01 0.194E+01 -.711E-04 -.693E-04 0.810E-04
-.454E+00 0.142E+03 0.317E+01 0.419E+00 -.142E+03 -.328E+01 0.365E-01 0.275E+00 0.101E+00 0.705E-06 -.404E-04 -.209E-04
-.443E+00 0.886E+02 0.771E+00 0.439E+00 -.883E+02 -.945E+00 0.660E-02 -.363E+00 0.195E+00 -.410E-06 -.140E-04 -.544E-05
-.278E+00 0.141E+03 -.422E+01 0.251E+00 -.141E+03 0.423E+01 0.346E-01 0.472E+00 -.364E-02 -.268E-05 -.251E-04 -.151E-04
0.144E+00 0.822E+02 0.345E+01 -.171E+00 -.827E+02 -.270E+01 0.328E-01 0.550E+00 -.795E+00 -.190E-05 -.159E-04 0.167E-05
-.309E+01 -.402E+02 0.348E+02 0.313E+01 0.392E+02 -.365E+02 -.781E-01 0.107E+01 0.172E+01 0.927E-05 -.392E-04 -.828E-04
0.188E+02 -.268E+02 -.345E+02 -.185E+02 0.264E+02 0.376E+02 -.159E+00 0.698E+00 -.312E+01 -.443E-04 -.936E-04 -.104E-04
-.680E+00 0.272E+02 0.140E+01 0.829E+00 -.266E+02 -.142E+01 -.143E+00 -.620E+00 0.541E-01 0.870E-05 0.599E-04 0.122E-04
-.284E+01 0.213E+03 0.502E+02 0.283E+01 -.212E+03 -.518E+02 -.362E-02 -.137E+01 0.163E+01 -.226E-05 0.933E-04 0.814E-04
0.216E+01 0.235E+02 -.351E+01 -.227E+01 -.231E+02 0.341E+01 0.108E+00 -.502E+00 0.815E-01 -.690E-05 0.647E-04 -.115E-05
-.287E+01 0.212E+03 -.517E+02 0.287E+01 -.210E+03 0.534E+02 0.463E-02 -.113E+01 -.172E+01 -.287E-06 0.154E-03 0.599E-04
-.952E-01 0.143E+03 0.328E+01 0.854E-01 -.144E+03 -.355E+01 0.920E-02 0.559E+00 0.264E+00 0.835E-06 -.812E-04 0.271E-04
0.363E+00 0.853E+02 -.302E+01 -.334E+00 -.857E+02 0.240E+01 -.478E-01 0.479E+00 0.662E+00 0.781E-06 -.384E-04 -.116E-04
-.261E+00 0.143E+03 -.258E+01 0.235E+00 -.143E+03 0.286E+01 0.277E-01 0.553E+00 -.275E+00 -.365E-06 -.996E-04 0.914E-05
-.254E+00 0.893E+02 -.740E-01 0.299E+00 -.890E+02 0.305E+00 -.529E-01 -.277E+00 -.264E+00 0.116E-05 -.273E-04 0.267E-05
-.874E+00 -.331E+01 0.490E+02 0.114E+01 0.114E+01 -.525E+02 -.305E+00 0.195E+01 0.346E+01 -.910E-05 0.875E-05 0.211E-04
-.921E+01 -.430E+02 -.339E+02 0.911E+01 0.418E+02 0.357E+02 0.134E+00 0.118E+01 -.195E+01 -.416E-05 -.656E-04 0.106E-03
0.274E+00 0.320E+02 0.112E+01 -.354E+00 -.313E+02 -.172E+01 0.748E-01 -.775E+00 0.595E+00 0.291E-05 0.751E-05 -.378E-05
-.276E+01 0.211E+03 0.510E+02 0.275E+01 -.210E+03 -.526E+02 0.132E-01 -.113E+01 0.167E+01 0.299E-05 0.714E-04 -.131E-03
-.145E+01 0.289E+02 -.246E+01 0.147E+01 -.285E+02 0.273E+01 -.128E-02 -.371E+00 -.281E+00 -.237E-05 0.237E-05 -.162E-05
-.280E+01 0.212E+03 -.498E+02 0.279E+01 -.211E+03 0.514E+02 0.606E-02 -.134E+01 -.160E+01 -.240E-05 -.121E-04 -.290E-04
-.853E-01 0.142E+03 0.332E+01 0.627E-01 -.143E+03 -.339E+01 0.278E-01 0.343E+00 0.511E-01 -.133E-05 -.437E-04 -.197E-04
0.388E+00 0.891E+02 0.892E+00 -.382E+00 -.887E+02 -.103E+01 -.114E-01 -.335E+00 0.159E+00 0.480E-06 -.108E-04 -.233E-05
-.179E+00 0.142E+03 -.400E+01 0.168E+00 -.142E+03 0.404E+01 0.979E-02 0.416E+00 -.325E-01 0.159E-05 -.262E-04 -.140E-04
-.209E+00 0.838E+02 0.308E+01 0.234E+00 -.843E+02 -.237E+01 -.299E-01 0.492E+00 -.737E+00 0.975E-06 -.204E-04 0.628E-05
0.106E+02 -.326E+02 0.310E+02 -.109E+02 0.313E+02 -.328E+02 0.509E+00 0.124E+01 0.187E+01 -.232E-05 -.839E-04 -.878E-04
-.783E+01 -.648E+01 -.442E+02 0.785E+01 0.412E+01 0.481E+02 0.556E-02 0.228E+01 -.385E+01 0.191E-04 -.193E-03 0.101E-03
0.161E+01 0.319E+02 0.440E+00 -.157E+01 -.315E+02 -.311E+00 -.568E-01 -.455E+00 -.109E+00 -.476E-05 0.613E-04 0.138E-04
-.285E+01 0.213E+03 0.501E+02 0.285E+01 -.212E+03 -.517E+02 0.326E-02 -.138E+01 0.163E+01 0.774E-06 0.980E-04 0.726E-04
-.257E+01 0.290E+02 -.191E+01 0.251E+01 -.287E+02 0.171E+01 0.428E-01 -.296E+00 0.198E+00 0.404E-05 0.472E-04 -.445E-05
-.279E+01 0.212E+03 -.516E+02 0.279E+01 -.211E+03 0.533E+02 0.327E-02 -.113E+01 -.170E+01 0.984E-06 0.166E-03 0.711E-04
0.140E+02 -.343E+03 -.352E+02 -.133E+02 0.340E+03 0.369E+02 -.670E+00 0.269E+01 -.173E+01 0.997E-04 0.122E-03 -.138E-03
-.139E+02 -.176E+03 0.162E+02 0.197E+02 0.166E+03 0.681E+00 -.596E+01 0.104E+02 -.167E+02 -.897E-04 0.166E-03 0.347E-04
0.341E+01 -.446E+03 -.162E+01 0.186E+02 0.467E+03 0.827E+01 -.221E+02 -.209E+02 -.662E+01 0.261E-04 -.226E-03 0.216E-03
0.259E+02 0.624E+03 0.504E+02 -.495E+02 -.645E+03 -.568E+02 0.236E+02 0.208E+02 0.640E+01 0.319E-04 0.475E-03 -.357E-03
0.262E+02 0.626E+03 -.502E+02 -.500E+02 -.647E+03 0.568E+02 0.238E+02 0.208E+02 -.658E+01 0.183E-04 0.549E-04 0.107E-03
-.684E+01 -.432E+03 0.980E+01 0.299E+02 0.452E+03 -.166E+02 -.231E+02 -.203E+02 0.676E+01 -.433E-05 -.225E-03 -.175E-03
-.172E+02 -.362E+03 -.981E+02 0.514E+02 0.369E+03 0.101E+03 -.346E+02 -.720E+01 -.298E+01 -.856E-04 0.327E-04 -.206E-03
0.262E+02 0.625E+03 0.507E+02 -.500E+02 -.646E+03 -.572E+02 0.238E+02 0.208E+02 0.651E+01 0.554E-05 0.228E-03 0.221E-03
0.259E+02 0.620E+03 -.505E+02 -.495E+02 -.641E+03 0.565E+02 0.237E+02 0.204E+02 -.597E+01 0.265E-04 0.659E-03 0.312E-04
0.306E+02 -.297E+03 0.445E+02 -.584E+02 0.295E+03 -.227E+02 0.279E+02 0.206E+01 -.218E+02 0.637E-04 0.519E-04 0.127E-03
-.492E+02 -.446E+03 -.166E+02 0.710E+02 0.467E+03 0.228E+02 -.218E+02 -.213E+02 -.621E+01 -.216E-04 -.263E-03 0.199E-03
0.259E+02 0.623E+03 0.504E+02 -.495E+02 -.644E+03 -.567E+02 0.236E+02 0.208E+02 0.632E+01 0.218E-04 0.501E-03 -.359E-03
0.261E+02 0.625E+03 -.501E+02 -.499E+02 -.646E+03 0.567E+02 0.238E+02 0.208E+02 -.658E+01 0.634E-05 0.505E-04 0.105E-03
-.420E+02 -.451E+03 0.816E+01 0.645E+02 0.472E+03 -.149E+02 -.225E+02 -.204E+02 0.675E+01 -.185E-04 -.243E-03 -.231E-03
-.186E+01 -.195E+03 -.275E+02 -.133E+01 0.186E+03 0.125E+02 0.314E+01 0.976E+01 0.148E+02 0.684E-04 0.176E-03 -.178E-04
0.261E+02 0.625E+03 0.508E+02 -.499E+02 -.646E+03 -.573E+02 0.238E+02 0.208E+02 0.650E+01 0.162E-05 0.255E-03 0.230E-03
0.260E+02 0.621E+03 -.506E+02 -.497E+02 -.642E+03 0.567E+02 0.236E+02 0.205E+02 -.604E+01 0.963E-05 0.660E-03 0.266E-04
0.401E+02 -.840E+02 0.319E+02 -.451E+02 0.848E+02 -.363E+02 0.504E+01 -.793E+00 0.450E+01 0.207E-04 -.600E-04 0.211E-04
-.411E+02 0.109E+03 -.308E+02 0.464E+02 -.110E+03 0.355E+02 -.527E+01 0.784E+00 -.466E+01 0.234E-04 0.106E-03 -.218E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.829E+00 0.470E+01 0.883E-05 0.276E-04 0.222E-04
0.423E+02 -.841E+02 -.286E+02 -.474E+02 0.851E+02 0.331E+02 0.516E+01 -.984E+00 -.443E+01 -.374E-04 -.451E-04 0.290E-04
0.520E+02 -.106E+03 0.424E+01 -.578E+02 0.111E+03 -.707E+01 0.590E+01 -.455E+01 0.304E+01 -.106E-03 0.544E-04 -.870E-04
-.415E+02 0.110E+03 -.310E+02 0.468E+02 -.110E+03 0.357E+02 -.529E+01 0.830E+00 -.470E+01 0.673E-05 0.397E-04 0.449E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.830E+00 0.464E+01 0.801E-07 0.113E-03 -.202E-04
-.381E+02 -.115E+03 0.265E+02 0.434E+02 0.121E+03 -.271E+02 -.554E+01 -.579E+01 0.515E+00 0.962E-04 0.490E-04 0.334E-04
0.363E+02 -.802E+02 0.308E+02 -.414E+02 0.809E+02 -.352E+02 0.503E+01 -.736E+00 0.442E+01 -.258E-04 -.435E-04 -.115E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.800E+00 -.467E+01 0.244E-04 0.101E-03 -.216E-04
-.415E+02 0.110E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.836E+00 0.470E+01 0.128E-04 0.277E-04 0.153E-04
0.351E+02 -.839E+02 -.331E+02 -.401E+02 0.848E+02 0.376E+02 0.504E+01 -.894E+00 -.448E+01 0.329E-06 -.543E-04 -.195E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.820E+00 -.470E+01 0.171E-04 0.347E-04 0.535E-04
-.412E+02 0.109E+03 0.304E+02 0.464E+02 -.109E+03 -.351E+02 -.526E+01 0.804E+00 0.465E+01 0.835E-05 0.114E-03 -.309E-04
0.106E+02 -.529E+02 0.145E+01 -.102E+02 0.463E+02 -.289E+01 -.684E+00 0.731E+01 0.181E+01 0.321E-04 -.254E-03 -.612E-04
0.734E+02 -.447E+03 -.842E+02 -.858E+02 0.447E+03 0.981E+02 0.121E+02 -.793E+00 -.134E+02 -.259E-04 -.292E-03 -.674E-04
-.226E+03 -.764E+03 -.982E+02 0.270E+03 0.780E+03 0.926E+02 -.444E+02 -.157E+02 0.544E+01 0.145E-03 -.584E-03 -.173E-03
0.266E+02 -.776E+03 0.363E+03 -.227E+02 0.794E+03 -.409E+03 -.389E+01 -.177E+02 0.466E+02 0.627E-04 -.683E-03 0.508E-03
0.602E+02 -.788E+03 -.339E+03 -.741E+02 0.805E+03 0.383E+03 0.137E+02 -.174E+02 -.443E+02 -.465E-04 -.612E-03 -.357E-03
0.187E+03 -.756E+03 0.161E+02 -.227E+03 0.770E+03 -.260E+01 0.406E+02 -.134E+02 -.135E+02 -.306E-04 -.518E-03 0.206E-03
0.615E+02 -.839E+03 -.891E+02 -.662E+02 0.888E+03 0.101E+03 0.469E+01 -.493E+02 -.120E+02 0.108E-03 -.889E-03 -.227E-03
-.225E+03 -.898E+03 0.285E+03 0.250E+03 0.925E+03 -.314E+03 -.246E+02 -.261E+02 0.283E+02 0.925E-04 -.619E-03 -.168E-04
-----------------------------------------------------------------------------------------------
-.638E+02 0.355E+02 0.240E+02 -.853E-13 -.136E-11 0.568E-13 0.638E+02 -.355E+02 -.240E+02 0.465E-03 -.189E-02 -.191E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50284 7.78343 0.68744 0.004682 0.009004 -0.001987
6.50732 9.75442 4.81103 0.014948 0.002349 0.032369
0.75530 7.77890 2.08482 0.002614 0.019059 0.011240
0.75595 9.70832 3.44879 0.005703 0.012405 -0.028026
6.55742 13.69819 4.72595 0.012202 -0.010268 0.043539
0.79110 13.61157 3.33569 -0.032520 -0.017279 -0.046718
6.50355 11.61578 0.71493 0.026428 0.049057 -0.069344
6.47629 5.81216 4.78980 -0.001071 0.003165 0.004496
0.76263 11.61192 2.07628 -0.008779 0.005849 0.034490
0.72765 5.79284 3.40396 0.000216 0.004406 -0.004096
2.50032 16.61459 5.63672 0.078813 -0.172951 -0.292699
6.50611 7.79552 6.12477 0.000886 0.011681 -0.011821
6.50760 9.72179 10.17089 0.001921 0.005914 0.020565
0.75743 7.81053 7.51538 0.007316 0.033898 0.007813
0.76368 9.79182 8.81581 0.004868 0.046270 -0.053169
6.50927 13.61416 10.27169 -0.037664 0.056903 -0.003266
0.77207 13.71600 8.93519 0.136803 0.266176 -0.084021
6.51690 11.75105 6.09882 0.005725 -0.027616 0.033645
6.47622 5.79221 10.21387 -0.004100 0.003923 0.006195
0.75929 11.79390 7.50053 0.002912 -0.069882 -0.018101
0.72962 5.81539 8.83363 -0.000525 0.004735 -0.002207
2.67225 7.78340 0.68806 -0.000972 0.014556 -0.004210
2.67562 9.75260 4.80452 -0.018953 0.030842 0.045105
4.58769 7.78502 2.08556 0.001102 0.004926 0.004494
4.59527 9.71009 3.45342 -0.008240 0.037337 -0.032914
2.71605 13.64653 4.68183 -0.043227 -0.227685 -0.087783
4.64764 13.64472 3.35596 0.034294 -0.052159 -0.078252
2.69118 11.61279 0.73276 -0.005399 -0.026177 -0.005052
2.64393 5.80696 4.78779 -0.000107 0.010430 0.005272
4.60373 11.63012 2.10462 0.021183 0.005327 -0.010403
4.56045 5.79916 3.40441 -0.002240 -0.004422 0.001620
2.67070 7.79144 6.12282 0.004837 0.035923 -0.022870
2.68099 9.72591 10.17740 -0.005767 -0.005952 0.016609
4.58818 7.80266 7.50922 -0.001676 0.020825 0.009316
4.59329 9.77805 8.81036 -0.005312 0.006152 -0.022619
2.66483 13.59131 10.30176 0.139353 -0.025122 0.068622
4.56823 13.67138 8.93027 0.022960 -0.089390 0.063879
2.67953 11.74548 6.11123 -0.015136 -0.070550 0.020522
2.64487 5.79198 10.21542 0.000664 0.003507 0.004029
4.60153 11.76568 7.49063 -0.020003 -0.018378 -0.008000
4.56001 5.81062 8.83259 -0.001260 0.007589 -0.008391
4.65501 16.70201 7.99690 0.031589 -0.147502 0.047342
2.72110 15.02916 5.62920 -0.153194 0.012273 0.147560
0.85666 14.94281 2.29441 -0.027119 0.007803 0.029264
2.56029 4.50474 5.86218 0.012102 0.008148 -0.003064
0.64221 4.48141 2.34085 0.012248 0.000887 0.003931
2.78525 14.91915 0.50160 -0.042270 -0.000403 -0.000762
1.05149 15.22646 8.23955 -0.326218 -0.158383 -0.059484
2.55898 4.48365 0.44472 0.012903 0.000985 -0.001362
0.64480 4.52755 7.74261 0.013976 -0.001638 0.005070
6.53813 15.03931 5.73497 0.108696 0.116523 -0.032112
4.70352 14.95911 2.29891 -0.025062 0.016527 0.015137
6.39049 4.51177 5.86606 0.012504 0.000639 -0.003968
4.47631 4.48828 2.34047 0.011373 0.000454 0.003518
6.60377 14.93973 0.47886 -0.040433 0.040940 0.008876
4.52890 15.09953 8.04587 -0.053149 0.155259 -0.168035
6.39141 4.48460 0.44378 0.011072 -0.001410 -0.002411
4.47513 4.51981 7.74505 0.013575 0.000143 0.004622
0.09406 15.02687 1.63444 0.012476 -0.021597 0.026292
7.15139 4.43183 6.51874 -0.005524 0.009432 -0.003323
1.40138 4.39597 1.68856 -0.005876 0.009504 0.003092
2.01457 15.02998 1.14467 0.021127 0.011613 0.006693
0.31165 15.75655 7.87261 0.128917 -0.241622 0.211968
7.15010 4.39890 1.09677 -0.005868 0.009395 -0.003786
1.40719 4.44078 7.09248 -0.005386 0.008613 0.003151
7.23129 15.72777 5.64969 -0.211278 -0.162039 -0.081506
3.93454 15.03503 1.64270 0.012318 -0.024771 0.032070
3.32029 4.42278 6.51531 -0.004348 0.013807 -0.003877
5.23483 4.40181 1.68751 -0.005649 0.011394 0.004370
5.84204 15.03867 1.13725 0.010648 -0.013123 -0.010638
3.31808 4.39939 1.09725 -0.005764 0.009614 -0.002090
5.23697 4.43678 7.09362 -0.005484 0.008780 0.003986
3.30476 19.05386 7.11220 -0.274447 0.699828 0.370713
3.69126 17.40859 6.65975 -0.258460 -0.470336 0.555997
6.16643 17.16716 7.79746 -0.010401 0.044145 -0.121986
2.62261 17.17912 4.15952 0.007745 0.189591 0.036851
4.20034 17.26803 9.41341 -0.156827 0.201041 -0.282440
0.99965 16.96272 6.10046 0.132988 0.088957 -0.003102
3.21434 19.98910 7.34221 -0.027325 -0.389831 -0.044256
4.48437 18.18539 5.74552 0.766347 0.061984 -0.230164
-----------------------------------------------------------------------------------
total drift: 0.030404 -0.022009 0.003446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5679313178 eV
energy without entropy= -445.5711075215 energy(sigma->0) = -445.56899005
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.723 0.927 0.057 1.707
2 0.722 0.930 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.718
5 0.705 0.922 0.154 1.781
6 0.707 0.929 0.149 1.786
7 0.724 0.940 0.060 1.723
8 0.706 0.915 0.147 1.768
9 0.723 0.942 0.060 1.726
10 0.706 0.917 0.147 1.770
11 0.630 0.956 0.487 2.073
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.926 0.057 1.707
15 0.722 0.921 0.060 1.703
16 0.709 0.925 0.149 1.782
17 0.706 0.919 0.151 1.776
18 0.723 0.926 0.057 1.706
19 0.706 0.917 0.148 1.771
20 0.724 0.918 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.723 0.927 0.057 1.707
23 0.722 0.926 0.061 1.709
24 0.723 0.927 0.057 1.708
25 0.722 0.935 0.063 1.720
26 0.707 0.917 0.154 1.779
27 0.708 0.928 0.150 1.787
28 0.723 0.947 0.061 1.730
29 0.706 0.915 0.147 1.768
30 0.723 0.941 0.059 1.724
31 0.706 0.916 0.147 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.933 0.062 1.717
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.707
36 0.708 0.935 0.150 1.793
37 0.706 0.908 0.151 1.765
38 0.722 0.925 0.057 1.703
39 0.706 0.917 0.148 1.771
40 0.722 0.922 0.056 1.701
41 0.706 0.915 0.147 1.769
42 0.624 0.943 0.479 2.046
43 1.238 2.975 0.006 4.219
44 1.247 2.933 0.009 4.189
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.934 0.009 4.190
48 1.247 2.926 0.010 4.183
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.934 0.010 4.189
52 1.247 2.933 0.009 4.189
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.972 0.005 4.212
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.148 0.006 0.000 0.155
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.145
74 0.982 2.071 0.021 3.073
75 1.474 3.752 0.006 5.231
76 1.475 3.749 0.006 5.231
77 1.476 3.745 0.006 5.227
78 1.473 3.753 0.005 5.232
79 1.472 3.742 0.007 5.221
80 1.494 3.640 0.011 5.145
--------------------------------------------------
tot 61.77 110.45 4.98 177.20
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 723.605
User time (sec): 721.597
System time (sec): 2.008
Elapsed time (sec): 723.841
Maximum memory used (kb): 1586612.
Average memory used (kb): N/A
Minor page faults: 166294
Major page faults: 0
Voluntary context switches: 8177