./iterations/neb0_image05_iter48_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 18:57:46
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 0.064- 13 2.36 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 4 2.35 25 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 2.39
4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.855 0.541 0.437- 51 1.68 27 2.35 6 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.36 9 2.36
7 0.850 0.459 0.065- 13 2.34 9 2.36 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 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 2.39
11 0.328 0.655 0.517- 76 1.59 78 1.61 43 1.61 74 1.76
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39
13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36
14 0.099 0.309 0.693- 12 2.37 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.850 0.538 0.947- 55 1.69 37 2.36 17 2.36 7 2.38
17 0.104 0.542 0.824- 48 1.67 36 2.33 16 2.36 20 2.40
18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.349 0.385 0.444- 4 2.35 25 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 2.39
25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36
26 0.354 0.537 0.431- 43 1.69 6 2.34 27 2.35 38 2.37
27 0.607 0.538 0.309- 52 1.69 26 2.35 5 2.35 30 2.37
28 0.351 0.458 0.068- 33 2.34 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 0.193- 25 2.35 28 2.35 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
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 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 12 2.36 35 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 0.349 0.536 0.951- 47 1.69 17 2.33 37 2.34 28 2.35
37 0.596 0.540 0.824- 56 1.68 36 2.34 16 2.36 40 2.39
38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.37 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.39 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.609 0.659 0.736- 77 1.59 75 1.60 56 1.61 74 1.76
43 0.352 0.592 0.521- 11 1.61 26 1.69
44 0.111 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.138 0.601 0.759- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.529- 66 0.98 5 1.68
52 0.613 0.591 0.213- 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 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.741- 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 0.036 0.620 0.730- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.941 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.00
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 0.424 0.755 0.662- 79 0.97
74 0.481 0.686 0.615- 80 1.47 11 1.76 42 1.76
75 0.805 0.678 0.718- 42 1.60
76 0.342 0.680 0.383- 11 1.59
77 0.544 0.684 0.863- 42 1.59
78 0.135 0.671 0.562- 11 1.61
79 0.415 0.792 0.682- 73 0.97
80 0.602 0.714 0.534- 74 1.47
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)
0.848662140 0.307392670 0.063597590
0.849416630 0.385160240 0.444003920
0.098628380 0.307265550 0.192357690
0.098750520 0.383439080 0.318205600
0.855292120 0.540546110 0.436557520
0.102651680 0.537391990 0.307641250
0.849648710 0.458955630 0.064947800
0.845130440 0.229523080 0.442000470
0.099421350 0.458570880 0.191670280
0.094979330 0.228764560 0.314086410
0.328200850 0.655301750 0.517200150
0.849066390 0.307870400 0.565248880
0.849266110 0.383869780 0.938390020
0.099035780 0.308564820 0.693322500
0.099702290 0.386886730 0.813273280
0.849748150 0.538121150 0.947066790
0.103902570 0.541943200 0.824471620
0.850531750 0.463813420 0.563682120
0.845054700 0.228740200 0.942523730
0.099015190 0.465867450 0.692431290
0.095218380 0.229636810 0.815137800
0.348744240 0.307415350 0.063632110
0.348802290 0.385373030 0.443597520
0.598689700 0.307416280 0.192398020
0.599529970 0.383557930 0.318636240
0.354196910 0.537414670 0.430706840
0.607132350 0.538356390 0.308779110
0.350852330 0.458345790 0.067700160
0.345029590 0.229388350 0.441822920
0.601241740 0.459114920 0.193209340
0.595095770 0.228981680 0.314210010
0.348643390 0.307884320 0.564845580
0.349687320 0.383995810 0.938985600
0.598721800 0.308219030 0.692829830
0.599238430 0.386143700 0.813106440
0.349134950 0.536468810 0.951488600
0.595928960 0.539673470 0.824040050
0.349015880 0.463586670 0.564689130
0.345174260 0.228724550 0.942643010
0.600013640 0.464482120 0.690870420
0.595039820 0.229479840 0.814956580
0.608511770 0.659083170 0.735721590
0.352207910 0.592010810 0.520513520
0.111269960 0.590189380 0.212475840
0.334310240 0.177918960 0.540817450
0.084004040 0.176930930 0.216141980
0.363312060 0.589135710 0.046183940
0.138234380 0.600832060 0.758747720
0.334137000 0.177020100 0.040921890
0.084370310 0.178722310 0.714611610
0.851873870 0.593583860 0.528939730
0.613315300 0.590844300 0.212965050
0.834135240 0.178127440 0.541159000
0.584309060 0.177204460 0.216113950
0.860936730 0.590253480 0.044147620
0.589679840 0.595811360 0.741063550
0.834212830 0.177048350 0.040816700
0.584211130 0.178435600 0.714822670
0.012295360 0.593103640 0.151157760
0.933222900 0.175076940 0.601520680
0.182848660 0.173658810 0.155796780
0.263290330 0.593475310 0.105670870
0.036466130 0.620289610 0.730064160
0.933028870 0.173769150 0.101193890
0.183621010 0.175414500 0.654439530
0.940980000 0.620787050 0.518554530
0.513307060 0.593360570 0.152227830
0.433320540 0.174759260 0.601180470
0.683100090 0.173908620 0.155737270
0.761925410 0.593805930 0.105184840
0.432968440 0.173794870 0.101283770
0.683400520 0.175256140 0.654559650
0.423968090 0.754549930 0.661766510
0.480981530 0.685734500 0.615499850
0.805377810 0.678413190 0.717653710
0.341884580 0.679807150 0.382738300
0.543884000 0.683666050 0.862646020
0.134589690 0.670974010 0.562074370
0.414921590 0.791623920 0.681685450
0.602391510 0.714404680 0.534487080
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)
0.84866214 0.30739267 0.06359759
0.84941663 0.38516024 0.44400392
0.09862838 0.30726555 0.19235769
0.09875052 0.38343908 0.31820560
0.85529212 0.54054611 0.43655752
0.10265168 0.53739199 0.30764125
0.84964871 0.45895563 0.06494780
0.84513044 0.22952308 0.44200047
0.09942135 0.45857088 0.19167028
0.09497933 0.22876456 0.31408641
0.32820085 0.65530175 0.51720015
0.84906639 0.30787040 0.56524888
0.84926611 0.38386978 0.93839002
0.09903578 0.30856482 0.69332250
0.09970229 0.38688673 0.81327328
0.84974815 0.53812115 0.94706679
0.10390257 0.54194320 0.82447162
0.85053175 0.46381342 0.56368212
0.84505470 0.22874020 0.94252373
0.09901519 0.46586745 0.69243129
0.09521838 0.22963681 0.81513780
0.34874424 0.30741535 0.06363211
0.34880229 0.38537303 0.44359752
0.59868970 0.30741628 0.19239802
0.59952997 0.38355793 0.31863624
0.35419691 0.53741467 0.43070684
0.60713235 0.53835639 0.30877911
0.35085233 0.45834579 0.06770016
0.34502959 0.22938835 0.44182292
0.60124174 0.45911492 0.19320934
0.59509577 0.22898168 0.31421001
0.34864339 0.30788432 0.56484558
0.34968732 0.38399581 0.93898560
0.59872180 0.30821903 0.69282983
0.59923843 0.38614370 0.81310644
0.34913495 0.53646881 0.95148860
0.59592896 0.53967347 0.82404005
0.34901588 0.46358667 0.56468913
0.34517426 0.22872455 0.94264301
0.60001364 0.46448212 0.69087042
0.59503982 0.22947984 0.81495658
0.60851177 0.65908317 0.73572159
0.35220791 0.59201081 0.52051352
0.11126996 0.59018938 0.21247584
0.33431024 0.17791896 0.54081745
0.08400404 0.17693093 0.21614198
0.36331206 0.58913571 0.04618394
0.13823438 0.60083206 0.75874772
0.33413700 0.17702010 0.04092189
0.08437031 0.17872231 0.71461161
0.85187387 0.59358386 0.52893973
0.61331530 0.59084430 0.21296505
0.83413524 0.17812744 0.54115900
0.58430906 0.17720446 0.21611395
0.86093673 0.59025348 0.04414762
0.58967984 0.59581136 0.74106355
0.83421283 0.17704835 0.04081670
0.58421113 0.17843560 0.71482267
0.01229536 0.59310364 0.15115776
0.93322290 0.17507694 0.60152068
0.18284866 0.17365881 0.15579678
0.26329033 0.59347531 0.10567087
0.03646613 0.62028961 0.73006416
0.93302887 0.17376915 0.10119389
0.18362101 0.17541450 0.65443953
0.94098000 0.62078705 0.51855453
0.51330706 0.59336057 0.15222783
0.43332054 0.17475926 0.60118047
0.68310009 0.17390862 0.15573727
0.76192541 0.59380593 0.10518484
0.43296844 0.17379487 0.10128377
0.68340052 0.17525614 0.65455965
0.42396809 0.75454993 0.66176651
0.48098153 0.68573450 0.61549985
0.80537781 0.67841319 0.71765371
0.34188458 0.67980715 0.38273830
0.54388400 0.68366605 0.86264602
0.13458969 0.67097401 0.56207437
0.41492159 0.79162392 0.68168545
0.60239151 0.71440468 0.53448708
position of ions in cartesian coordinates (Angst):
6.50338285 7.78508824 0.68922362
6.50916458 9.75464527 4.81178592
0.75579914 7.78186877 2.08463030
0.75673511 9.71105483 3.44847682
6.55418904 13.68997889 4.73108735
0.78663009 13.61009702 3.33398821
6.51094303 11.62360208 0.70385620
6.47631907 5.81294743 4.79007401
0.76187575 11.61385782 2.07718066
0.72783610 5.79373700 3.40383609
2.51503593 16.59630318 5.60503250
6.50648065 7.79718732 6.12574908
6.50801113 9.72196282 10.16957663
0.75892109 7.81477434 7.51371620
0.76402862 9.79837070 8.81365399
6.51170505 13.62856387 10.26360904
0.79621578 13.72536187 8.93501331
6.51770985 11.74663144 6.10876969
6.47573867 5.79312005 10.21437472
0.75876330 11.79865221 7.50405792
0.72966797 5.81582778 8.83386027
2.67246199 7.78566264 0.68959772
2.67290683 9.76003443 4.80738166
4.58781904 7.78568619 2.08506737
4.59425811 9.71406485 3.45314378
2.71424634 13.61067142 4.66768201
4.65251591 13.63452160 3.34631950
2.68861649 11.60815715 0.73368424
2.64399625 5.80953523 4.78814986
4.60737558 11.62763629 2.09385985
4.56027840 5.79923582 3.40517557
2.67168916 7.79753987 6.12137841
2.67968890 9.72515468 10.17603108
4.58806503 7.80601680 7.50837700
4.59202401 9.77955257 8.81184590
2.67545604 13.58671638 10.31152935
4.56666321 13.66787824 8.93033627
2.67454359 11.74088872 6.11968292
2.64510487 5.79272370 10.21566739
4.59796452 11.76356707 7.48714237
4.55984964 5.81185232 8.83189635
4.66308654 16.69207218 7.97320616
2.69900444 14.99338418 5.64094035
0.85267283 14.94725428 2.30265592
2.56185280 4.50601116 5.86097932
0.64373136 4.48098812 2.34238683
2.78409665 14.92056882 0.50050737
1.05930388 15.21679292 8.22274632
2.56052524 4.48324646 0.44348116
0.64653812 4.52635697 7.74443182
6.52799465 15.03322356 5.73225738
4.69989648 14.96384091 2.30795762
6.39206176 4.51129117 5.86468078
4.47761876 4.48791559 2.34208307
6.59744426 14.94887769 0.47843924
4.51877558 15.08963767 8.03109837
6.39265634 4.48396192 0.44234119
4.47686831 4.51909569 7.74671913
0.09422057 15.02106141 1.63813595
7.15138040 4.43403360 6.51883600
1.40118757 4.39811775 1.68841021
2.01762013 15.03047440 1.14518269
0.27944360 15.70957872 7.91189512
7.14989353 4.40091225 1.09666450
1.40710616 4.44258271 7.09233134
7.21082384 15.72217699 5.61971027
3.93352333 15.02756847 1.64973257
3.32057863 4.42598797 6.51514906
5.23466430 4.40444449 1.68776529
5.83871061 15.03884774 1.13991546
3.31788045 4.40156364 1.09763855
5.23696652 4.43857205 7.09363311
3.24890987 19.10988244 7.17173573
3.68580956 17.36704909 6.67033190
6.17169070 17.18162813 7.77739985
2.61989572 17.21693184 4.14783447
4.16783748 17.31466312 9.34871921
1.03137425 16.99322197 6.09134609
3.17958564 20.04882572 7.38760246
4.61618638 18.09315581 5.79237545
--------------------------------------------------------------------------------------------------------
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 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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 2366
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) : 0.2099421E+04 (-0.1160343E+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 = 23110.02982284
-Hartree energ DENC = -37288.27979314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22252120
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02269718
eigenvalues EBANDS = -532.61572038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.42148624 eV
energy without entropy = 2099.44418342 energy(sigma->0) = 2099.42905197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2237569E+04 (-0.2146641E+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 = 23110.02982284
-Hartree energ DENC = -37288.27979314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22252120
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00349803
eigenvalues EBANDS = -2770.21116002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.14775820 eV
energy without entropy = -138.15125623 energy(sigma->0) = -138.14892421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3242214E+03 (-0.3209962E+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 = 23110.02982284
-Hartree energ DENC = -37288.27979314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22252120
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00324109
eigenvalues EBANDS = -3094.43229551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.36915062 eV
energy without entropy = -462.37239172 energy(sigma->0) = -462.37023099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1247842E+02 (-0.1240776E+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 = 23110.02982284
-Hartree energ DENC = -37288.27979314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22252120
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00355431
eigenvalues EBANDS = -3106.91103208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.84757397 eV
energy without entropy = -474.85112828 energy(sigma->0) = -474.84875874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4796906E+00 (-0.4792240E+00)
number of electron 325.9999978 magnetization
augmentation part 11.8176021 magnetization
Broyden mixing:
rms(total) = 0.42082E+01 rms(broyden)= 0.42042E+01
rms(prec ) = 0.43626E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37288.27979314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22252120
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00355802
eigenvalues EBANDS = -3107.39072642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.32726460 eV
energy without entropy = -475.33082262 energy(sigma->0) = -475.32845061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2926309E+02 (-0.1258860E+02)
number of electron 325.9999979 magnetization
augmentation part 9.4816333 magnetization
Broyden mixing:
rms(total) = 0.24823E+01 rms(broyden)= 0.24814E+01
rms(prec ) = 0.25089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37680.83061366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.06202036
PAW double counting = 19878.00212262 -19208.51425874
entropy T*S EENTRO = 0.00397600
eigenvalues EBANDS = -2704.69911570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.06417207 eV
energy without entropy = -446.06814807 energy(sigma->0) = -446.06549740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1569334E+00 (-0.1577822E+01)
number of electron 325.9999979 magnetization
augmentation part 8.9233593 magnetization
Broyden mixing:
rms(total) = 0.10515E+01 rms(broyden)= 0.10513E+01
rms(prec ) = 0.10764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
1.1965 1.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37748.67390570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89691338
PAW double counting = 28199.99670087 -27530.55847571
entropy T*S EENTRO = 0.00334760
eigenvalues EBANDS = -2642.79738298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.22110549 eV
energy without entropy = -446.22445308 energy(sigma->0) = -446.22222135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.5003714E+00 (-0.1844840E+00)
number of electron 325.9999979 magnetization
augmentation part 9.1462128 magnetization
Broyden mixing:
rms(total) = 0.44823E+00 rms(broyden)= 0.44819E+00
rms(prec ) = 0.46165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
1.0388 1.0388 2.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37763.53525283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.82617373
PAW double counting = 31547.70123114 -30878.01552053
entropy T*S EENTRO = 0.00320065
eigenvalues EBANDS = -2629.61226326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72073405 eV
energy without entropy = -445.72393469 energy(sigma->0) = -445.72180093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4804103E-01 (-0.5146418E-01)
number of electron 325.9999980 magnetization
augmentation part 9.2029820 magnetization
Broyden mixing:
rms(total) = 0.84831E-01 rms(broyden)= 0.84800E-01
rms(prec ) = 0.90069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
2.5066 1.0943 1.0943 1.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37810.81806856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97255321
PAW double counting = 34580.61918459 -33911.14179809
entropy T*S EENTRO = 0.00322461
eigenvalues EBANDS = -2586.21948581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67269302 eV
energy without entropy = -445.67591763 energy(sigma->0) = -445.67376789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.9102503E-02 (-0.1301299E-01)
number of electron 325.9999980 magnetization
augmentation part 9.1583649 magnetization
Broyden mixing:
rms(total) = 0.50703E-01 rms(broyden)= 0.50661E-01
rms(prec ) = 0.54238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.3904 1.7847 0.9888 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37822.05720945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74631789
PAW double counting = 34971.97929238 -34302.45875771
entropy T*S EENTRO = 0.00321602
eigenvalues EBANDS = -2575.80635170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68179552 eV
energy without entropy = -445.68501154 energy(sigma->0) = -445.68286753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3942506E-02 (-0.2010583E-02)
number of electron 325.9999980 magnetization
augmentation part 9.1735301 magnetization
Broyden mixing:
rms(total) = 0.18336E-01 rms(broyden)= 0.18321E-01
rms(prec ) = 0.21893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
2.5465 1.9587 1.1702 0.9706 1.0505 1.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37820.94349331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60164254
PAW double counting = 34807.82195679 -34138.17570429
entropy T*S EENTRO = 0.00320183
eigenvalues EBANDS = -2576.90503864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68573803 eV
energy without entropy = -445.68893986 energy(sigma->0) = -445.68680530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2377816E-02 (-0.5991592E-03)
number of electron 325.9999980 magnetization
augmentation part 9.1759958 magnetization
Broyden mixing:
rms(total) = 0.10903E-01 rms(broyden)= 0.10898E-01
rms(prec ) = 0.14000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
2.7886 2.4300 1.0527 1.0527 0.9288 1.1091 1.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37823.89032756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77784502
PAW double counting = 34810.45964610 -34140.81673866
entropy T*S EENTRO = 0.00320091
eigenvalues EBANDS = -2574.13343870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68811584 eV
energy without entropy = -445.69131675 energy(sigma->0) = -445.68918281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2164519E-02 (-0.2782844E-03)
number of electron 325.9999980 magnetization
augmentation part 9.1703319 magnetization
Broyden mixing:
rms(total) = 0.63362E-02 rms(broyden)= 0.63301E-02
rms(prec ) = 0.86903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
2.6854 2.3042 1.1084 1.0205 1.0992 1.0992 1.0075 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37825.83758290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87278206
PAW double counting = 34791.45360510 -34121.80295578
entropy T*S EENTRO = 0.00319678
eigenvalues EBANDS = -2572.29102267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69028036 eV
energy without entropy = -445.69347714 energy(sigma->0) = -445.69134595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.8701991E-03 (-0.4703720E-04)
number of electron 325.9999980 magnetization
augmentation part 9.1727380 magnetization
Broyden mixing:
rms(total) = 0.44003E-02 rms(broyden)= 0.43982E-02
rms(prec ) = 0.68586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
2.8086 2.1923 1.7229 1.1225 1.1225 1.0237 1.0237 0.9726 0.7815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37825.72477972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86445762
PAW double counting = 34784.62588917 -34114.97779569
entropy T*S EENTRO = 0.00319681
eigenvalues EBANDS = -2572.39381580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69115056 eV
energy without entropy = -445.69434737 energy(sigma->0) = -445.69221616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2112157E-02 (-0.4266910E-04)
number of electron 325.9999980 magnetization
augmentation part 9.1724897 magnetization
Broyden mixing:
rms(total) = 0.28157E-02 rms(broyden)= 0.28137E-02
rms(prec ) = 0.45559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
3.3975 2.3943 2.3001 1.0127 1.0127 1.0696 1.0696 1.1135 0.9045 0.7398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37826.36706284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89666254
PAW double counting = 34775.39872502 -34105.76132465
entropy T*S EENTRO = 0.00319639
eigenvalues EBANDS = -2571.77515623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69326272 eV
energy without entropy = -445.69645911 energy(sigma->0) = -445.69432818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2054793E-02 (-0.3497196E-04)
number of electron 325.9999980 magnetization
augmentation part 9.1730807 magnetization
Broyden mixing:
rms(total) = 0.25155E-02 rms(broyden)= 0.25145E-02
rms(prec ) = 0.32416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
3.8916 2.5913 2.3914 1.0288 1.0288 1.0675 1.0675 1.1357 1.0275 1.0275
0.8126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37826.58948961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90272718
PAW double counting = 34765.32732379 -34095.69071004
entropy T*S EENTRO = 0.00319524
eigenvalues EBANDS = -2571.56006112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69531751 eV
energy without entropy = -445.69851275 energy(sigma->0) = -445.69638259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1147636E-02 (-0.3134300E-04)
number of electron 325.9999980 magnetization
augmentation part 9.1747032 magnetization
Broyden mixing:
rms(total) = 0.19170E-02 rms(broyden)= 0.19153E-02
rms(prec ) = 0.22624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
4.4461 2.6490 2.3374 1.3099 1.3099 1.0119 1.0119 1.0949 0.9613 0.9613
0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37826.39092285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89521484
PAW double counting = 34770.89228302 -34101.25223236
entropy T*S EENTRO = 0.00319524
eigenvalues EBANDS = -2571.75570008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69646515 eV
energy without entropy = -445.69966038 energy(sigma->0) = -445.69753023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4764338E-03 (-0.8748671E-05)
number of electron 325.9999980 magnetization
augmentation part 9.1741806 magnetization
Broyden mixing:
rms(total) = 0.15068E-02 rms(broyden)= 0.15056E-02
rms(prec ) = 0.17079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6424
5.1846 2.7399 2.2046 2.1694 1.0337 1.0337 1.0242 1.0242 1.0681 1.0681
0.9916 0.9044 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37826.29448108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89702865
PAW double counting = 34778.94067131 -34109.30084933
entropy T*S EENTRO = 0.00319528
eigenvalues EBANDS = -2571.85420345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69694158 eV
energy without entropy = -445.70013686 energy(sigma->0) = -445.69800667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2044091E-03 (-0.3468959E-05)
number of electron 325.9999980 magnetization
augmentation part 9.1738270 magnetization
Broyden mixing:
rms(total) = 0.90487E-03 rms(broyden)= 0.90445E-03
rms(prec ) = 0.10435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
6.1743 2.9816 2.3703 2.3703 1.0937 1.0937 0.9628 0.9628 1.0267 1.0267
0.9075 0.9075 1.0013 1.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37826.17381868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89532581
PAW double counting = 34781.53010086 -34111.89040995
entropy T*S EENTRO = 0.00319548
eigenvalues EBANDS = -2571.97323655
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69714599 eV
energy without entropy = -445.70034147 energy(sigma->0) = -445.69821115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1125722E-03 (-0.2741073E-05)
number of electron 325.9999980 magnetization
augmentation part 9.1738722 magnetization
Broyden mixing:
rms(total) = 0.58579E-03 rms(broyden)= 0.58511E-03
rms(prec ) = 0.67149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
6.6340 3.0147 2.3582 2.3582 1.0613 1.0613 1.0269 1.0269 1.1783 1.1783
1.0133 1.0133 0.9868 0.8855 0.7753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37826.03053284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89245823
PAW double counting = 34782.30160868 -34112.66108848
entropy T*S EENTRO = 0.00319563
eigenvalues EBANDS = -2572.11459683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69725856 eV
energy without entropy = -445.70045419 energy(sigma->0) = -445.69832377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5227376E-04 (-0.8223241E-06)
number of electron 325.9999980 magnetization
augmentation part 9.1736768 magnetization
Broyden mixing:
rms(total) = 0.48512E-03 rms(broyden)= 0.48495E-03
rms(prec ) = 0.54612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6953
7.0289 3.1012 2.3935 2.3935 1.3528 1.3528 1.0630 1.0630 1.0183 1.0183
0.9223 0.9223 0.9011 0.9011 0.8459 0.8459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37825.96487835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89293178
PAW double counting = 34781.72270388 -34112.08243195
entropy T*S EENTRO = 0.00319562
eigenvalues EBANDS = -2572.18052887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69731084 eV
energy without entropy = -445.70050646 energy(sigma->0) = -445.69837604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2985646E-04 (-0.3234492E-06)
number of electron 325.9999980 magnetization
augmentation part 9.1736381 magnetization
Broyden mixing:
rms(total) = 0.37872E-03 rms(broyden)= 0.37865E-03
rms(prec ) = 0.42691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
7.2025 3.1173 2.3984 2.3984 1.0342 1.0342 1.3321 1.3321 1.3061 1.0163
1.0163 1.0756 1.0756 0.9739 0.9739 0.8351 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37825.90311248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89231294
PAW double counting = 34781.02726684 -34111.38663050
entropy T*S EENTRO = 0.00319559
eigenvalues EBANDS = -2572.24207013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69734069 eV
energy without entropy = -445.70053628 energy(sigma->0) = -445.69840589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2761838E-04 (-0.2802004E-06)
number of electron 325.9999980 magnetization
augmentation part 9.1736440 magnetization
Broyden mixing:
rms(total) = 0.19752E-03 rms(broyden)= 0.19738E-03
rms(prec ) = 0.23583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7588
7.5391 3.5826 2.6398 2.3267 2.3267 1.0614 1.0614 1.2515 1.2515 0.9571
0.9571 1.0398 1.0398 1.0273 0.9741 0.9741 0.8244 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37825.83418405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89178300
PAW double counting = 34779.72290893 -34110.08232105
entropy T*S EENTRO = 0.00319555
eigenvalues EBANDS = -2572.31044774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69736831 eV
energy without entropy = -445.70056386 energy(sigma->0) = -445.69843349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2379221E-04 (-0.3263651E-06)
number of electron 325.9999980 magnetization
augmentation part 9.1736993 magnetization
Broyden mixing:
rms(total) = 0.22791E-03 rms(broyden)= 0.22774E-03
rms(prec ) = 0.24434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7357
7.6831 3.7759 2.8091 2.3638 2.3638 1.0702 1.0702 1.1125 1.1125 1.0104
1.0104 1.1009 1.1009 0.9703 0.9703 0.9194 0.8820 0.8266 0.8266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37825.75656920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89120850
PAW double counting = 34778.92617453 -34109.28579647
entropy T*S EENTRO = 0.00319552
eigenvalues EBANDS = -2572.38730203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69739210 eV
energy without entropy = -445.70058762 energy(sigma->0) = -445.69845727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4764323E-05 (-0.1034206E-06)
number of electron 325.9999980 magnetization
augmentation part 9.1736993 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23110.02982284
-Hartree energ DENC = -37825.74324212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89140105
PAW double counting = 34779.01150853 -34109.37112665
entropy T*S EENTRO = 0.00319551
eigenvalues EBANDS = -2572.40083025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69739687 eV
energy without entropy = -445.70059238 energy(sigma->0) = -445.69846204
--------------------------------------------------------------------------------------------------------
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 -89.2886 2 -89.3300 3 -89.2871 4 -89.3068 5 -89.6346
6 -89.5961 7 -89.2099 8 -89.6422 9 -89.2060 10 -89.6373
11 -91.5150 12 -89.2493 13 -89.2981 14 -89.2633 15 -89.3616
16 -89.5930 17 -89.5780 18 -89.3269 19 -89.6338 20 -89.3469
21 -89.6445 22 -89.2847 23 -89.3442 24 -89.2878 25 -89.3055
26 -89.7955 27 -89.5807 28 -89.1714 29 -89.6435 30 -89.1996
31 -89.6347 32 -89.2536 33 -89.3049 34 -89.2609 35 -89.3555
36 -89.4997 37 -89.8105 38 -89.3578 39 -89.6319 40 -89.3800
41 -89.6438 42 -91.3444 43 -76.9214 44 -76.5025 45 -76.4533
46 -76.4589 47 -76.4299 48 -76.4130 49 -76.4574 50 -76.4583
51 -76.4811 52 -76.4723 53 -76.4492 54 -76.4550 55 -76.4717
56 -76.8666 57 -76.4585 58 -76.4523 59 -39.7095 60 -39.7661
61 -39.7986 62 -39.6919 63 -40.4479 64 -39.7970 65 -39.7681
66 -40.5409 67 -39.6436 68 -39.7729 69 -39.7958 70 -39.6780
71 -39.7979 72 -39.7639 73 -39.4909 74 -71.0806 75 -81.5895
76 -81.4970 77 -81.1984 78 -81.8194 79 -79.2193 80 -81.8533
E-fermi : -0.0618 XC(G=0): -5.5319 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2530 2.00000
2 -26.0691 2.00000
3 -25.8366 2.00000
4 -25.5242 2.00000
5 -25.2759 2.00000
6 -23.5246 2.00000
7 -21.2656 2.00000
8 -21.1889 2.00000
9 -21.1460 2.00000
10 -21.0049 2.00000
11 -20.8712 2.00000
12 -20.7732 2.00000
13 -20.6976 2.00000
14 -20.6884 2.00000
15 -20.6701 2.00000
16 -20.6600 2.00000
17 -20.6589 2.00000
18 -20.6550 2.00000
19 -20.6521 2.00000
20 -20.2205 2.00000
21 -20.1592 2.00000
22 -20.1345 2.00000
23 -16.5604 2.00000
24 -11.8619 2.00000
25 -11.2520 2.00000
26 -11.0503 2.00000
27 -10.7961 2.00000
28 -10.7507 2.00000
29 -10.5950 2.00000
30 -10.3612 2.00000
31 -10.2919 2.00000
32 -10.1911 2.00000
33 -10.0643 2.00000
34 -9.8780 2.00000
35 -9.8631 2.00000
36 -9.7355 2.00000
37 -9.7240 2.00000
38 -9.6545 2.00000
39 -9.6105 2.00000
40 -9.5914 2.00000
41 -9.4972 2.00000
42 -9.3435 2.00000
43 -9.1655 2.00000
44 -9.1546 2.00000
45 -9.1056 2.00000
46 -9.0535 2.00000
47 -8.9252 2.00000
48 -8.8787 2.00000
49 -8.7904 2.00000
50 -8.6845 2.00000
51 -8.6244 2.00000
52 -8.5899 2.00000
53 -8.3249 2.00000
54 -8.3123 2.00000
55 -8.1713 2.00000
56 -8.1045 2.00000
57 -8.0812 2.00000
58 -7.9706 2.00000
59 -7.8705 2.00000
60 -7.7583 2.00000
61 -7.7310 2.00000
62 -7.5101 2.00000
63 -7.4173 2.00000
64 -7.3931 2.00000
65 -7.3261 2.00000
66 -7.2713 2.00000
67 -7.1582 2.00000
68 -7.1386 2.00000
69 -7.0978 2.00000
70 -6.8042 2.00000
71 -6.7033 2.00000
72 -6.6396 2.00000
73 -6.5729 2.00000
74 -6.5563 2.00000
75 -6.4698 2.00000
76 -6.4193 2.00000
77 -6.3771 2.00000
78 -6.3232 2.00000
79 -6.3123 2.00000
80 -6.2831 2.00000
81 -6.2511 2.00000
82 -6.1935 2.00000
83 -6.1045 2.00000
84 -6.0384 2.00000
85 -6.0053 2.00000
86 -5.8948 2.00000
87 -5.8398 2.00000
88 -5.7649 2.00000
89 -5.6881 2.00000
90 -5.5704 2.00000
91 -5.4647 2.00000
92 -5.3519 2.00000
93 -5.3241 2.00000
94 -5.2029 2.00000
95 -5.1871 2.00000
96 -5.1372 2.00000
97 -5.0836 2.00000
98 -5.0467 2.00000
99 -4.9271 2.00000
100 -4.8064 2.00000
101 -4.7778 2.00000
102 -4.7039 2.00000
103 -4.5853 2.00000
104 -4.5361 2.00000
105 -4.4889 2.00000
106 -4.4793 2.00000
107 -4.4619 2.00000
108 -4.3579 2.00000
109 -4.2875 2.00000
110 -4.2547 2.00000
111 -4.2135 2.00000
112 -4.1876 2.00000
113 -4.1698 2.00000
114 -4.1485 2.00000
115 -4.1354 2.00000
116 -4.0643 2.00000
117 -4.0427 2.00000
118 -4.0279 2.00000
119 -3.9684 2.00000
120 -3.8817 2.00000
121 -3.8662 2.00000
122 -3.7135 2.00000
123 -3.6518 2.00000
124 -3.5875 2.00000
125 -3.5722 2.00000
126 -3.3739 2.00000
127 -3.3214 2.00000
128 -3.3166 2.00000
129 -3.2858 2.00000
130 -3.2358 2.00000
131 -3.2236 2.00000
132 -3.1994 2.00000
133 -3.1089 2.00000
134 -3.0741 2.00000
135 -3.0333 2.00000
136 -2.9908 2.00000
137 -2.9633 2.00000
138 -2.7071 2.00000
139 -2.6725 2.00000
140 -2.6234 2.00000
141 -2.2427 2.00000
142 -2.2100 2.00000
143 -2.1033 2.00000
144 -1.9925 2.00000
145 -1.8658 2.00000
146 -1.8525 2.00000
147 -1.8195 2.00000
148 -1.8119 2.00000
149 -1.7501 2.00000
150 -1.7403 2.00000
151 -1.7206 2.00000
152 -1.6942 2.00000
153 -1.6741 2.00000
154 -1.6593 2.00000
155 -1.4750 2.00000
156 -1.4155 2.00000
157 -1.3788 2.00000
158 -1.3114 2.00000
159 -1.2110 2.00000
160 -0.9910 2.00000
161 -0.8727 2.00000
162 -0.5496 2.00303
163 -0.2287 1.99679
164 0.7855 -0.00000
165 1.1196 -0.00000
166 1.1369 -0.00000
167 1.1447 -0.00000
168 1.1796 -0.00000
169 1.1915 -0.00000
170 1.3102 -0.00000
171 1.3296 -0.00000
172 1.3786 -0.00000
173 1.3889 -0.00000
174 1.4840 -0.00000
175 1.5118 -0.00000
176 1.6766 -0.00000
177 1.7113 -0.00000
178 1.8597 -0.00000
179 1.9438 -0.00000
180 2.0088 -0.00000
181 2.1492 -0.00000
182 2.1630 -0.00000
183 2.5298 -0.00000
184 2.5346 -0.00000
185 2.6362 -0.00000
186 2.6428 -0.00000
187 2.7404 -0.00000
188 2.7677 -0.00000
189 2.8368 -0.00000
190 2.8988 -0.00000
191 2.9221 -0.00000
192 2.9486 -0.00000
193 2.9564 -0.00000
194 2.9816 -0.00000
195 3.0221 -0.00000
196 3.3009 -0.00000
197 3.3129 -0.00000
198 3.3669 -0.00000
199 3.4465 -0.00000
200 3.5483 -0.00000
201 3.6179 -0.00000
202 3.6748 -0.00000
203 3.7153 -0.00000
204 3.7326 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -26.2450 2.00000
2 -26.0823 2.00000
3 -25.8279 2.00000
4 -25.5251 2.00000
5 -25.2755 2.00000
6 -23.5237 2.00000
7 -21.0977 2.00000
8 -21.0931 2.00000
9 -21.0323 2.00000
10 -21.0300 2.00000
11 -20.9996 2.00000
12 -20.9974 2.00000
13 -20.9972 2.00000
14 -20.8746 2.00000
15 -20.7750 2.00000
16 -20.6845 2.00000
17 -20.3409 2.00000
18 -20.3389 2.00000
19 -20.3010 2.00000
20 -20.3004 2.00000
21 -20.2980 2.00000
22 -20.2790 2.00000
23 -16.5594 2.00000
24 -11.3617 2.00000
25 -11.3209 2.00000
26 -11.0129 2.00000
27 -10.8675 2.00000
28 -10.7087 2.00000
29 -10.4758 2.00000
30 -10.3771 2.00000
31 -10.3675 2.00000
32 -10.3068 2.00000
33 -10.2388 2.00000
34 -10.1581 2.00000
35 -10.0853 2.00000
36 -10.0140 2.00000
37 -9.8645 2.00000
38 -9.8030 2.00000
39 -9.7716 2.00000
40 -9.7114 2.00000
41 -9.5621 2.00000
42 -9.2354 2.00000
43 -9.2054 2.00000
44 -9.1497 2.00000
45 -9.0233 2.00000
46 -8.9751 2.00000
47 -8.9650 2.00000
48 -8.9135 2.00000
49 -8.8561 2.00000
50 -8.8536 2.00000
51 -8.6714 2.00000
52 -8.5859 2.00000
53 -8.2677 2.00000
54 -8.1903 2.00000
55 -8.1385 2.00000
56 -7.9645 2.00000
57 -7.9492 2.00000
58 -7.9115 2.00000
59 -7.8454 2.00000
60 -7.8233 2.00000
61 -7.6720 2.00000
62 -7.6365 2.00000
63 -7.5360 2.00000
64 -7.4319 2.00000
65 -7.1804 2.00000
66 -7.0820 2.00000
67 -7.0024 2.00000
68 -7.0000 2.00000
69 -6.9744 2.00000
70 -6.9593 2.00000
71 -6.6422 2.00000
72 -6.6015 2.00000
73 -6.4600 2.00000
74 -6.3911 2.00000
75 -6.3078 2.00000
76 -6.2939 2.00000
77 -6.2604 2.00000
78 -6.1717 2.00000
79 -6.1592 2.00000
80 -6.0554 2.00000
81 -6.0493 2.00000
82 -5.9667 2.00000
83 -5.8300 2.00000
84 -5.7180 2.00000
85 -5.6627 2.00000
86 -5.5514 2.00000
87 -5.5133 2.00000
88 -5.5125 2.00000
89 -5.4474 2.00000
90 -5.4137 2.00000
91 -5.4046 2.00000
92 -5.2816 2.00000
93 -5.2580 2.00000
94 -5.1255 2.00000
95 -5.0929 2.00000
96 -4.9641 2.00000
97 -4.9310 2.00000
98 -4.9259 2.00000
99 -4.8576 2.00000
100 -4.8493 2.00000
101 -4.8228 2.00000
102 -4.7764 2.00000
103 -4.6901 2.00000
104 -4.6503 2.00000
105 -4.5960 2.00000
106 -4.5287 2.00000
107 -4.4826 2.00000
108 -4.4595 2.00000
109 -4.4155 2.00000
110 -4.3877 2.00000
111 -4.3615 2.00000
112 -4.3155 2.00000
113 -4.2904 2.00000
114 -4.2023 2.00000
115 -4.1487 2.00000
116 -4.0842 2.00000
117 -3.9790 2.00000
118 -3.9707 2.00000
119 -3.9356 2.00000
120 -3.9077 2.00000
121 -3.8561 2.00000
122 -3.8152 2.00000
123 -3.7252 2.00000
124 -3.6620 2.00000
125 -3.5081 2.00000
126 -3.5000 2.00000
127 -3.4762 2.00000
128 -3.4724 2.00000
129 -3.3630 2.00000
130 -3.3399 2.00000
131 -3.3198 2.00000
132 -3.3036 2.00000
133 -3.2410 2.00000
134 -3.1956 2.00000
135 -3.0587 2.00000
136 -3.0169 2.00000
137 -2.9123 2.00000
138 -2.8745 2.00000
139 -2.8078 2.00000
140 -2.7910 2.00000
141 -2.6412 2.00000
142 -2.6259 2.00000
143 -2.6119 2.00000
144 -2.6072 2.00000
145 -2.5670 2.00000
146 -2.4762 2.00000
147 -2.4215 2.00000
148 -2.3021 2.00000
149 -2.2447 2.00000
150 -1.8549 2.00000
151 -1.8274 2.00000
152 -1.7631 2.00000
153 -1.7470 2.00000
154 -1.7102 2.00000
155 -1.6957 2.00000
156 -1.5761 2.00000
157 -1.5337 2.00000
158 -1.4748 2.00000
159 -1.4599 2.00000
160 -1.4291 2.00000
161 -1.3874 2.00000
162 -1.2641 2.00000
163 -1.2560 2.00000
164 0.8482 -0.00000
165 0.8494 -0.00000
166 1.2389 -0.00000
167 1.3323 -0.00000
168 1.3818 -0.00000
169 1.9745 -0.00000
170 2.0064 -0.00000
171 2.0536 -0.00000
172 2.0812 -0.00000
173 2.1055 -0.00000
174 2.1356 -0.00000
175 2.2866 -0.00000
176 2.2904 -0.00000
177 2.4680 -0.00000
178 2.4918 -0.00000
179 2.6150 -0.00000
180 2.6264 -0.00000
181 2.7364 -0.00000
182 2.7494 -0.00000
183 2.8345 -0.00000
184 2.8457 -0.00000
185 2.8669 -0.00000
186 2.8848 -0.00000
187 2.8917 -0.00000
188 2.9001 -0.00000
189 3.0516 -0.00000
190 3.0768 -0.00000
191 3.1206 -0.00000
192 3.1350 -0.00000
193 3.2786 -0.00000
194 3.3129 -0.00000
195 3.7973 -0.00000
196 3.8240 -0.00000
197 3.8485 -0.00000
198 3.8599 -0.00000
199 3.9124 -0.00000
200 3.9379 -0.00000
201 3.9596 -0.00000
202 3.9758 -0.00000
203 4.0526 -0.00000
204 4.1320 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -26.2524 2.00000
2 -26.0688 2.00000
3 -25.8360 2.00000
4 -25.5237 2.00000
5 -25.2756 2.00000
6 -23.5242 2.00000
7 -21.2643 2.00000
8 -21.1714 2.00000
9 -21.1643 2.00000
10 -21.0082 2.00000
11 -20.8696 2.00000
12 -20.7737 2.00000
13 -20.6978 2.00000
14 -20.6856 2.00000
15 -20.6700 2.00000
16 -20.6597 2.00000
17 -20.6585 2.00000
18 -20.6552 2.00000
19 -20.6523 2.00000
20 -20.1989 2.00000
21 -20.1791 2.00000
22 -20.1349 2.00000
23 -16.5603 2.00000
24 -11.6154 2.00000
25 -11.5898 2.00000
26 -11.0935 2.00000
27 -11.0421 2.00000
28 -10.7775 2.00000
29 -10.4828 2.00000
30 -10.2917 2.00000
31 -10.1690 2.00000
32 -9.8588 2.00000
33 -9.8352 2.00000
34 -9.7838 2.00000
35 -9.7357 2.00000
36 -9.7114 2.00000
37 -9.6900 2.00000
38 -9.6276 2.00000
39 -9.6050 2.00000
40 -9.6016 2.00000
41 -9.5995 2.00000
42 -9.4940 2.00000
43 -9.3460 2.00000
44 -9.1912 2.00000
45 -9.1802 2.00000
46 -9.0716 2.00000
47 -9.0570 2.00000
48 -8.9520 2.00000
49 -8.7820 2.00000
50 -8.7616 2.00000
51 -8.7473 2.00000
52 -8.6642 2.00000
53 -8.3101 2.00000
54 -8.2928 2.00000
55 -8.2135 2.00000
56 -8.1497 2.00000
57 -8.0662 2.00000
58 -7.9633 2.00000
59 -7.7923 2.00000
60 -7.7441 2.00000
61 -7.7345 2.00000
62 -7.7256 2.00000
63 -7.6487 2.00000
64 -7.3862 2.00000
65 -7.3098 2.00000
66 -7.2502 2.00000
67 -7.0814 2.00000
68 -7.0394 2.00000
69 -6.7644 2.00000
70 -6.7313 2.00000
71 -6.6401 2.00000
72 -6.5607 2.00000
73 -6.4666 2.00000
74 -6.3851 2.00000
75 -6.3432 2.00000
76 -6.3232 2.00000
77 -6.3117 2.00000
78 -6.3043 2.00000
79 -6.3014 2.00000
80 -6.2735 2.00000
81 -6.2050 2.00000
82 -6.1726 2.00000
83 -6.1271 2.00000
84 -6.0852 2.00000
85 -5.9962 2.00000
86 -5.9400 2.00000
87 -5.9031 2.00000
88 -5.7304 2.00000
89 -5.6529 2.00000
90 -5.6385 2.00000
91 -5.5791 2.00000
92 -5.4849 2.00000
93 -5.3738 2.00000
94 -5.3034 2.00000
95 -5.1660 2.00000
96 -5.0147 2.00000
97 -4.9482 2.00000
98 -4.9211 2.00000
99 -4.8976 2.00000
100 -4.8933 2.00000
101 -4.8796 2.00000
102 -4.8666 2.00000
103 -4.7471 2.00000
104 -4.7264 2.00000
105 -4.6852 2.00000
106 -4.5961 2.00000
107 -4.5482 2.00000
108 -4.4932 2.00000
109 -4.3742 2.00000
110 -4.2889 2.00000
111 -4.2784 2.00000
112 -4.2614 2.00000
113 -4.2553 2.00000
114 -4.1982 2.00000
115 -4.1016 2.00000
116 -4.0684 2.00000
117 -4.0278 2.00000
118 -4.0056 2.00000
119 -3.9583 2.00000
120 -3.9375 2.00000
121 -3.8959 2.00000
122 -3.8486 2.00000
123 -3.6733 2.00000
124 -3.5815 2.00000
125 -3.3203 2.00000
126 -3.3040 2.00000
127 -3.1492 2.00000
128 -3.1196 2.00000
129 -3.0995 2.00000
130 -3.0887 2.00000
131 -2.9959 2.00000
132 -2.9746 2.00000
133 -2.9357 2.00000
134 -2.9331 2.00000
135 -2.9306 2.00000
136 -2.8951 2.00000
137 -2.7044 2.00000
138 -2.6732 2.00000
139 -2.6538 2.00000
140 -2.4768 2.00000
141 -2.4517 2.00000
142 -2.3900 2.00000
143 -2.3109 2.00000
144 -2.2678 2.00000
145 -2.2369 2.00000
146 -2.2004 2.00000
147 -2.1799 2.00000
148 -1.8082 2.00000
149 -1.7804 2.00000
150 -1.7480 2.00000
151 -1.7408 2.00000
152 -1.6363 2.00000
153 -1.6293 2.00000
154 -1.4804 2.00000
155 -1.4592 2.00000
156 -1.2057 2.00000
157 -1.1851 2.00000
158 -1.1307 2.00000
159 -1.1081 2.00000
160 -0.7800 2.00000
161 -0.7444 2.00002
162 -0.6944 2.00007
163 -0.6881 2.00009
164 0.7992 -0.00000
165 0.8780 -0.00000
166 1.2786 -0.00000
167 1.4237 -0.00000
168 1.4451 -0.00000
169 1.4946 -0.00000
170 1.4975 -0.00000
171 1.5050 -0.00000
172 1.5417 -0.00000
173 1.5538 -0.00000
174 1.5828 -0.00000
175 1.6147 -0.00000
176 1.6245 -0.00000
177 1.6592 -0.00000
178 1.6774 -0.00000
179 1.9321 -0.00000
180 1.9760 -0.00000
181 2.1151 -0.00000
182 2.1454 -0.00000
183 2.2350 -0.00000
184 2.2538 -0.00000
185 2.3097 -0.00000
186 2.3423 -0.00000
187 2.4433 -0.00000
188 2.4955 -0.00000
189 2.5600 -0.00000
190 2.5889 -0.00000
191 2.8070 -0.00000
192 2.8898 -0.00000
193 2.9054 -0.00000
194 2.9414 -0.00000
195 2.9557 -0.00000
196 2.9886 -0.00000
197 3.0368 -0.00000
198 3.0594 -0.00000
199 3.4320 -0.00000
200 3.4989 -0.00000
201 3.6000 -0.00000
202 3.6128 -0.00000
203 3.6508 -0.00000
204 3.6636 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -26.2453 2.00000
2 -26.0822 2.00000
3 -25.8281 2.00000
4 -25.5254 2.00000
5 -25.2758 2.00000
6 -23.5240 2.00000
7 -21.0974 2.00000
8 -21.0905 2.00000
9 -21.0185 2.00000
10 -21.0162 2.00000
11 -21.0149 2.00000
12 -21.0124 2.00000
13 -21.0033 2.00000
14 -20.8739 2.00000
15 -20.7756 2.00000
16 -20.6821 2.00000
17 -20.3277 2.00000
18 -20.3257 2.00000
19 -20.3126 2.00000
20 -20.3099 2.00000
21 -20.3011 2.00000
22 -20.2791 2.00000
23 -16.5594 2.00000
24 -11.1809 2.00000
25 -11.1482 2.00000
26 -11.0839 2.00000
27 -11.0593 2.00000
28 -10.8967 2.00000
29 -10.7312 2.00000
30 -10.5469 2.00000
31 -10.5289 2.00000
32 -10.4144 2.00000
33 -10.1580 2.00000
34 -9.9799 2.00000
35 -9.9759 2.00000
36 -9.8793 2.00000
37 -9.6571 2.00000
38 -9.4342 2.00000
39 -9.3977 2.00000
40 -9.3608 2.00000
41 -9.3476 2.00000
42 -9.3223 2.00000
43 -9.3090 2.00000
44 -9.3013 2.00000
45 -9.2352 2.00000
46 -9.0254 2.00000
47 -8.9903 2.00000
48 -8.9330 2.00000
49 -8.8649 2.00000
50 -8.8379 2.00000
51 -8.8371 2.00000
52 -8.8095 2.00000
53 -8.6395 2.00000
54 -8.5399 2.00000
55 -8.2459 2.00000
56 -7.9185 2.00000
57 -7.8008 2.00000
58 -7.7197 2.00000
59 -7.7155 2.00000
60 -7.6980 2.00000
61 -7.6862 2.00000
62 -7.6800 2.00000
63 -7.6471 2.00000
64 -7.5741 2.00000
65 -7.4426 2.00000
66 -7.4005 2.00000
67 -6.7865 2.00000
68 -6.6642 2.00000
69 -6.6096 2.00000
70 -6.5486 2.00000
71 -6.5119 2.00000
72 -6.4414 2.00000
73 -6.4126 2.00000
74 -6.3721 2.00000
75 -6.3450 2.00000
76 -6.3410 2.00000
77 -6.2460 2.00000
78 -6.2247 2.00000
79 -6.1788 2.00000
80 -6.1116 2.00000
81 -6.0593 2.00000
82 -6.0076 2.00000
83 -5.9884 2.00000
84 -5.9430 2.00000
85 -5.8519 2.00000
86 -5.7192 2.00000
87 -5.6638 2.00000
88 -5.6453 2.00000
89 -5.5537 2.00000
90 -5.4178 2.00000
91 -5.3946 2.00000
92 -5.2709 2.00000
93 -5.1366 2.00000
94 -5.1110 2.00000
95 -5.0326 2.00000
96 -5.0275 2.00000
97 -4.9779 2.00000
98 -4.9702 2.00000
99 -4.8580 2.00000
100 -4.7969 2.00000
101 -4.7190 2.00000
102 -4.6761 2.00000
103 -4.6527 2.00000
104 -4.6381 2.00000
105 -4.6280 2.00000
106 -4.5958 2.00000
107 -4.5800 2.00000
108 -4.5362 2.00000
109 -4.4810 2.00000
110 -4.4211 2.00000
111 -4.3864 2.00000
112 -4.3212 2.00000
113 -4.1479 2.00000
114 -3.9621 2.00000
115 -3.8677 2.00000
116 -3.8381 2.00000
117 -3.8248 2.00000
118 -3.8223 2.00000
119 -3.7848 2.00000
120 -3.7561 2.00000
121 -3.6377 2.00000
122 -3.6273 2.00000
123 -3.5925 2.00000
124 -3.5874 2.00000
125 -3.5648 2.00000
126 -3.5431 2.00000
127 -3.5226 2.00000
128 -3.5068 2.00000
129 -3.4328 2.00000
130 -3.4289 2.00000
131 -3.3711 2.00000
132 -3.3346 2.00000
133 -3.3197 2.00000
134 -3.2982 2.00000
135 -3.1632 2.00000
136 -3.1624 2.00000
137 -3.1399 2.00000
138 -3.1300 2.00000
139 -2.9175 2.00000
140 -2.8499 2.00000
141 -2.8294 2.00000
142 -2.8081 2.00000
143 -2.6184 2.00000
144 -2.4459 2.00000
145 -2.4349 2.00000
146 -2.3761 2.00000
147 -2.3739 2.00000
148 -2.1124 2.00000
149 -2.0936 2.00000
150 -2.0360 2.00000
151 -2.0137 2.00000
152 -1.9789 2.00000
153 -1.9697 2.00000
154 -1.9436 2.00000
155 -1.9141 2.00000
156 -1.4743 2.00000
157 -1.4507 2.00000
158 -1.3728 2.00000
159 -1.3578 2.00000
160 -1.2889 2.00000
161 -1.2693 2.00000
162 -1.2546 2.00000
163 -1.2339 2.00000
164 1.2693 -0.00000
165 1.6179 -0.00000
166 1.6361 -0.00000
167 1.6686 -0.00000
168 1.6733 -0.00000
169 1.6812 -0.00000
170 1.6964 -0.00000
171 1.7017 -0.00000
172 1.7146 -0.00000
173 1.8176 -0.00000
174 1.8362 -0.00000
175 1.8786 -0.00000
176 1.8809 -0.00000
177 2.2216 -0.00000
178 2.2359 -0.00000
179 2.2625 -0.00000
180 2.2704 -0.00000
181 2.5902 -0.00000
182 2.5981 -0.00000
183 2.6033 -0.00000
184 2.6245 -0.00000
185 3.1190 -0.00000
186 3.1264 -0.00000
187 3.1737 -0.00000
188 3.1820 -0.00000
189 3.2045 -0.00000
190 3.2162 -0.00000
191 3.2434 -0.00000
192 3.3322 -0.00000
193 3.6146 -0.00000
194 3.6435 -0.00000
195 3.6513 -0.00000
196 3.6660 -0.00000
197 3.7412 -0.00000
198 3.7865 -0.00000
199 3.7952 -0.00000
200 3.8190 -0.00000
201 4.2156 -0.00000
202 4.2451 -0.00000
203 4.2662 -0.00000
204 4.2830 -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
19.128 26.690 0.002 0.001 0.000 0.003 0.001 0.000
26.690 37.248 0.002 0.001 0.000 0.004 0.002 0.000
0.002 0.002 4.286 -0.000 -0.000 7.991 -0.001 -0.000
0.001 0.001 -0.000 4.286 -0.000 -0.001 7.991 -0.000
0.000 0.000 -0.000 -0.000 4.286 -0.000 -0.000 7.991
0.003 0.004 7.991 -0.001 -0.000 14.911 -0.001 -0.000
0.001 0.002 -0.001 7.991 -0.000 -0.001 14.911 -0.000
0.000 0.000 -0.000 -0.000 7.991 -0.000 -0.000 14.911
total augmentation occupancy for first ion, spin component: 1
5.547 -2.072 -0.007 0.038 -0.004 0.006 -0.012 0.001
-2.072 0.886 -0.014 -0.035 0.003 0.001 0.008 -0.001
-0.007 -0.014 2.962 0.007 0.007 -0.662 0.003 -0.002
0.038 -0.035 0.007 2.896 0.006 0.003 -0.650 -0.002
-0.004 0.003 0.007 0.006 2.913 -0.002 -0.002 -0.647
0.006 0.001 -0.662 0.003 -0.002 0.156 -0.001 0.001
-0.012 0.008 0.003 -0.650 -0.002 -0.001 0.154 0.000
0.001 -0.001 -0.002 -0.002 -0.647 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 29274.97309-34641.40410 28476.39513 100.64781 -36.13959 -47.10551
Hartree 33675.99830-28372.24395 32521.89286 27.47134 8.88092 6.60603
E(xc) -1328.59894 -1329.66519 -1327.48466 0.29225 -0.05972 -0.21739
Local -67207.14546 58750.13041-65231.96123 -119.17761 15.29199 23.88412
n-local 903.84150 905.30200 904.70820 2.00318 -3.65562 0.08137
augment -25.22931 -20.38040 -22.56451 -1.24578 1.24653 2.59959
Kinetic 4561.77350 4542.58781 4513.89840 -10.63839 14.34743 13.44869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.1693469 -21.1167477 -20.5591436 -0.6471974 -0.0880596 -0.7031035
in kB 0.1290012 -16.0858345 -15.6610755 -0.4930073 -0.0670800 -0.5355941
external PRESSURE = -10.5393029 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
-----------------------------------------------------------------------------------------------
-.310E+00 0.143E+03 0.331E+01 0.291E+00 -.143E+03 -.355E+01 0.232E-01 0.593E+00 0.218E+00 -.432E-05 -.152E-03 0.521E-04
-.124E+00 0.845E+02 -.264E+01 0.106E+00 -.849E+02 0.206E+01 0.102E-01 0.444E+00 0.605E+00 -.479E-05 -.797E-04 -.307E-04
-.200E+00 0.143E+03 -.264E+01 0.172E+00 -.144E+03 0.291E+01 0.315E-01 0.531E+00 -.245E+00 -.317E-05 -.174E-03 0.251E-04
0.501E+00 0.894E+02 -.302E-01 -.530E+00 -.891E+02 0.241E+00 0.242E-01 -.270E+00 -.224E+00 0.260E-05 -.538E-04 -.346E-06
0.537E+00 -.334E+02 0.539E+02 0.176E+00 0.327E+02 -.561E+02 -.712E+00 0.539E+00 0.216E+01 -.171E-04 0.786E-04 0.109E-03
0.129E+02 -.393E+02 -.298E+02 -.130E+02 0.380E+02 0.317E+02 0.402E-01 0.133E+01 -.186E+01 0.334E-04 0.247E-04 0.259E-04
-.752E+00 0.272E+02 0.219E+01 0.728E+00 -.269E+02 -.251E+01 0.138E-01 -.243E+00 0.268E+00 -.148E-04 0.724E-05 0.179E-04
-.284E+01 0.211E+03 0.511E+02 0.283E+01 -.210E+03 -.527E+02 0.130E-01 -.110E+01 0.164E+01 0.101E-04 0.107E-03 -.217E-03
0.263E+01 0.292E+02 -.569E+00 -.250E+01 -.288E+02 0.894E+00 -.172E+00 -.469E+00 -.335E+00 0.287E-04 0.211E-04 -.236E-05
-.277E+01 0.213E+03 -.496E+02 0.277E+01 -.211E+03 0.512E+02 -.113E-02 -.132E+01 -.163E+01 0.278E-05 -.699E-04 -.873E-04
0.188E+01 -.332E+03 0.286E+02 -.390E+00 0.329E+03 -.297E+02 -.156E+01 0.202E+01 0.117E+01 -.201E-03 0.783E-04 0.285E-03
-.410E+00 0.143E+03 0.318E+01 0.387E+00 -.143E+03 -.329E+01 0.288E-01 0.246E+00 0.879E-01 -.279E-05 -.765E-04 -.396E-04
-.406E+00 0.888E+02 0.501E+00 0.416E+00 -.884E+02 -.675E+00 -.768E-03 -.396E+00 0.188E+00 -.861E-05 -.290E-04 0.123E-04
-.232E+00 0.141E+03 -.448E+01 0.209E+00 -.142E+03 0.447E+01 0.338E-01 0.425E+00 0.474E-01 -.318E-05 -.594E-04 -.429E-04
0.340E+00 0.824E+02 0.305E+01 -.379E+00 -.829E+02 -.232E+01 0.353E-01 0.479E+00 -.773E+00 0.454E-05 -.466E-04 0.221E-04
-.380E+01 -.431E+02 0.348E+02 0.380E+01 0.421E+02 -.365E+02 0.861E-01 0.105E+01 0.170E+01 -.415E-05 0.415E-04 -.533E-04
0.196E+02 -.265E+02 -.383E+02 -.192E+02 0.264E+02 0.411E+02 -.411E+00 -.152E-01 -.272E+01 0.132E-03 0.431E-03 -.213E-03
-.728E+00 0.276E+02 0.137E+01 0.866E+00 -.270E+02 -.142E+01 -.145E+00 -.621E+00 0.528E-02 -.143E-04 0.112E-03 0.119E-04
-.278E+01 0.213E+03 0.500E+02 0.278E+01 -.212E+03 -.517E+02 -.406E-03 -.134E+01 0.163E+01 -.122E-04 0.282E-04 0.181E-03
0.290E+01 0.232E+02 -.419E+01 -.297E+01 -.228E+02 0.415E+01 0.768E-01 -.489E+00 0.794E-01 0.233E-04 0.113E-03 -.324E-04
-.275E+01 0.211E+03 -.515E+02 0.276E+01 -.210E+03 0.532E+02 -.359E-03 -.108E+01 -.175E+01 -.850E-05 0.140E-03 0.864E-04
-.990E-01 0.143E+03 0.330E+01 0.876E-01 -.144E+03 -.356E+01 0.953E-02 0.541E+00 0.236E+00 0.178E-05 -.150E-03 0.587E-04
0.127E+00 0.857E+02 -.240E+01 -.119E+00 -.861E+02 0.187E+01 0.346E-02 0.383E+00 0.548E+00 0.543E-05 -.603E-04 -.253E-04
-.334E+00 0.143E+03 -.268E+01 0.305E+00 -.144E+03 0.295E+01 0.317E-01 0.580E+00 -.235E+00 -.529E-06 -.174E-03 0.173E-04
-.366E+00 0.894E+02 0.573E-01 0.426E+00 -.891E+02 0.158E+00 -.547E-01 -.271E+00 -.232E+00 -.261E-05 -.400E-04 -.141E-05
-.206E+01 -.496E+01 0.497E+02 0.222E+01 0.280E+01 -.531E+02 -.188E+00 0.227E+01 0.349E+01 0.336E-05 -.309E-03 -.225E-03
-.932E+01 -.426E+02 -.327E+02 0.926E+01 0.413E+02 0.345E+02 0.771E-01 0.129E+01 -.182E+01 -.124E-04 0.366E-04 0.236E-04
0.469E+00 0.319E+02 0.103E+01 -.504E+00 -.311E+02 -.161E+01 0.511E-01 -.760E+00 0.591E+00 0.118E-04 0.319E-04 0.426E-05
-.265E+01 0.211E+03 0.508E+02 0.264E+01 -.210E+03 -.525E+02 0.613E-02 -.110E+01 0.168E+01 0.927E-06 0.109E-03 -.233E-03
-.195E+01 0.290E+02 -.172E+01 0.195E+01 -.286E+02 0.202E+01 0.492E-01 -.460E+00 -.329E+00 -.224E-04 0.216E-04 -.532E-05
-.276E+01 0.212E+03 -.497E+02 0.274E+01 -.211E+03 0.513E+02 0.157E-01 -.131E+01 -.161E+01 -.160E-04 -.996E-04 -.107E-03
-.153E+00 0.143E+03 0.343E+01 0.115E+00 -.143E+03 -.349E+01 0.366E-01 0.283E+00 0.321E-01 0.129E-05 -.759E-04 -.401E-04
0.428E+00 0.893E+02 0.731E+00 -.421E+00 -.890E+02 -.883E+00 -.200E-01 -.338E+00 0.161E+00 0.869E-05 -.200E-05 0.158E-04
-.241E+00 0.142E+03 -.410E+01 0.224E+00 -.142E+03 0.413E+01 0.141E-01 0.377E+00 -.155E-01 0.804E-06 -.541E-04 -.315E-04
-.421E+00 0.840E+02 0.265E+01 0.448E+00 -.844E+02 -.196E+01 -.242E-01 0.495E+00 -.727E+00 -.546E-05 -.389E-04 0.189E-04
0.973E+01 -.328E+02 0.299E+02 -.102E+02 0.316E+02 -.318E+02 0.551E+00 0.121E+01 0.187E+01 -.198E-04 -.766E-04 -.192E-03
-.888E+01 -.805E+01 -.462E+02 0.896E+01 0.578E+01 0.500E+02 0.721E-02 0.225E+01 -.387E+01 -.294E-04 -.272E-03 0.178E-03
0.157E+01 0.327E+02 -.598E-01 -.155E+01 -.323E+02 0.416E-01 -.295E-01 -.510E+00 -.137E-01 0.146E-04 0.860E-04 0.567E-05
-.278E+01 0.213E+03 0.500E+02 0.277E+01 -.212E+03 -.516E+02 0.107E-01 -.135E+01 0.164E+01 -.944E-05 -.373E-04 0.230E-03
-.299E+01 0.291E+02 -.241E+01 0.295E+01 -.289E+02 0.225E+01 0.442E-01 -.262E+00 0.238E+00 -.183E-04 0.951E-04 -.180E-04
-.273E+01 0.212E+03 -.514E+02 0.272E+01 -.210E+03 0.531E+02 0.947E-02 -.110E+01 -.171E+01 0.119E-04 0.245E-03 0.158E-03
0.463E+01 -.332E+03 -.432E+02 -.564E+01 0.330E+03 0.444E+02 0.102E+01 0.176E+01 -.907E+00 0.125E-03 0.951E-04 -.717E-04
-.857E+01 -.176E+03 0.184E+02 0.129E+02 0.166E+03 -.715E-01 -.451E+01 0.110E+02 -.185E+02 -.162E-03 0.274E-03 -.124E-03
0.273E+01 -.448E+03 -.396E+00 0.193E+02 0.470E+03 0.729E+01 -.220E+02 -.215E+02 -.689E+01 0.143E-03 -.338E-03 0.229E-03
0.259E+02 0.624E+03 0.502E+02 -.494E+02 -.645E+03 -.567E+02 0.236E+02 0.210E+02 0.649E+01 0.475E-04 0.743E-03 -.567E-03
0.261E+02 0.626E+03 -.501E+02 -.499E+02 -.647E+03 0.568E+02 0.238E+02 0.210E+02 -.669E+01 -.251E-05 0.513E-05 0.124E-03
-.767E+01 -.435E+03 0.102E+02 0.307E+02 0.455E+03 -.173E+02 -.230E+02 -.206E+02 0.713E+01 -.504E-04 -.382E-03 -.299E-03
-.178E+02 -.364E+03 -.951E+02 0.537E+02 0.372E+03 0.953E+02 -.361E+02 -.859E+01 -.173E+00 0.542E-03 0.314E-04 -.104E-03
0.262E+02 0.626E+03 0.506E+02 -.500E+02 -.647E+03 -.572E+02 0.238E+02 0.210E+02 0.662E+01 -.960E-04 0.138E-03 0.343E-03
0.258E+02 0.621E+03 -.504E+02 -.494E+02 -.641E+03 0.565E+02 0.236E+02 0.205E+02 -.609E+01 -.137E-04 0.904E-03 0.106E-03
0.266E+02 -.295E+03 0.431E+02 -.544E+02 0.293E+03 -.203E+02 0.278E+02 0.215E+01 -.228E+02 -.157E-03 -.236E-03 0.304E-03
-.486E+02 -.449E+03 -.151E+02 0.703E+02 0.471E+03 0.218E+02 -.217E+02 -.220E+02 -.668E+01 0.145E-04 -.289E-03 0.238E-03
0.258E+02 0.624E+03 0.503E+02 -.494E+02 -.645E+03 -.567E+02 0.236E+02 0.210E+02 0.642E+01 0.664E-04 0.760E-03 -.554E-03
0.261E+02 0.625E+03 -.500E+02 -.499E+02 -.646E+03 0.567E+02 0.238E+02 0.209E+02 -.666E+01 -.962E-04 -.581E-04 0.133E-03
-.412E+02 -.454E+03 0.878E+01 0.637E+02 0.475E+03 -.155E+02 -.224E+02 -.207E+02 0.674E+01 -.287E-06 -.278E-03 -.269E-03
-.330E+01 -.194E+03 -.333E+02 -.892E+00 0.184E+03 0.179E+02 0.428E+01 0.970E+01 0.153E+02 0.265E-04 0.923E-04 0.125E-03
0.261E+02 0.626E+03 0.507E+02 -.499E+02 -.647E+03 -.573E+02 0.238E+02 0.210E+02 0.660E+01 -.765E-04 0.224E-03 0.324E-03
0.260E+02 0.622E+03 -.506E+02 -.496E+02 -.642E+03 0.568E+02 0.236E+02 0.207E+02 -.616E+01 0.605E-04 0.102E-02 0.105E-03
0.401E+02 -.830E+02 0.327E+02 -.452E+02 0.837E+02 -.373E+02 0.505E+01 -.726E+00 0.456E+01 0.471E-04 -.103E-03 0.355E-04
-.412E+02 0.109E+03 -.311E+02 0.464E+02 -.109E+03 0.357E+02 -.527E+01 0.767E+00 -.468E+01 0.632E-04 0.157E-03 -.561E-05
-.416E+02 0.109E+03 0.314E+02 0.469E+02 -.110E+03 -.361E+02 -.530E+01 0.813E+00 0.472E+01 0.286E-04 0.358E-04 0.779E-05
0.426E+02 -.842E+02 -.292E+02 -.478E+02 0.852E+02 0.337E+02 0.520E+01 -.991E+00 -.450E+01 -.940E-04 -.771E-04 0.746E-04
0.561E+02 -.104E+03 0.179E+01 -.627E+02 0.109E+03 -.451E+01 0.649E+01 -.440E+01 0.269E+01 0.249E-03 -.187E-03 0.551E-04
-.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.529E+01 0.814E+00 -.472E+01 -.258E-04 0.519E-04 0.337E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.353E+02 -.527E+01 0.812E+00 0.466E+01 -.345E-04 0.167E-03 0.147E-05
-.400E+02 -.117E+03 0.284E+02 0.455E+02 0.123E+03 -.292E+02 -.558E+01 -.591E+01 0.752E+00 0.123E-04 -.920E-04 0.751E-04
0.366E+02 -.793E+02 0.314E+02 -.417E+02 0.799E+02 -.359E+02 0.507E+01 -.659E+00 0.447E+01 0.841E-04 -.766E-04 0.840E-04
-.412E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.527E+01 0.789E+00 -.469E+01 0.406E-04 0.152E-03 -.289E-04
-.416E+02 0.109E+03 0.313E+02 0.469E+02 -.110E+03 -.361E+02 -.529E+01 0.817E+00 0.472E+01 -.102E-04 0.348E-04 0.348E-04
0.353E+02 -.834E+02 -.332E+02 -.403E+02 0.843E+02 0.378E+02 0.505E+01 -.838E+00 -.454E+01 -.108E-04 -.901E-04 -.133E-04
-.416E+02 0.109E+03 -.313E+02 0.469E+02 -.110E+03 0.360E+02 -.530E+01 0.804E+00 -.472E+01 -.642E-04 0.478E-04 0.728E-05
-.412E+02 0.108E+03 0.307E+02 0.464E+02 -.109E+03 -.353E+02 -.526E+01 0.789E+00 0.467E+01 0.456E-04 0.169E-03 -.633E-04
0.110E+02 -.472E+02 0.414E+01 -.106E+02 0.404E+02 -.563E+01 -.534E+00 0.752E+01 0.173E+01 -.535E-05 -.650E-04 0.237E-04
0.895E+02 -.463E+03 -.678E+02 -.103E+03 0.467E+03 0.804E+02 0.136E+02 -.293E+01 -.129E+02 -.559E-03 -.100E-02 0.436E-03
-.232E+03 -.762E+03 -.108E+03 0.276E+03 0.779E+03 0.102E+03 -.440E+02 -.170E+02 0.571E+01 0.377E-03 -.105E-02 -.162E-03
0.227E+02 -.786E+03 0.357E+03 -.196E+02 0.806E+03 -.402E+03 -.293E+01 -.201E+02 0.458E+02 0.153E-03 -.125E-02 0.690E-03
0.634E+02 -.789E+03 -.346E+03 -.788E+02 0.809E+03 0.388E+03 0.154E+02 -.197E+02 -.427E+02 -.274E-03 -.998E-03 -.259E-03
0.188E+03 -.760E+03 0.146E+02 -.228E+03 0.775E+03 -.339E+00 0.401E+02 -.147E+02 -.144E+02 0.161E-03 -.107E-02 0.481E-03
0.563E+02 -.818E+03 -.784E+02 -.599E+02 0.867E+03 0.898E+02 0.364E+01 -.502E+02 -.115E+02 0.678E-04 -.271E-03 0.201E-04
-.220E+03 -.892E+03 0.279E+03 0.246E+03 0.915E+03 -.303E+03 -.263E+02 -.228E+02 0.246E+02 -.690E-04 -.105E-02 0.132E-03
-----------------------------------------------------------------------------------------------
-.688E+02 0.461E+02 0.262E+02 0.284E-13 -.682E-12 0.227E-12 0.688E+02 -.461E+02 -.262E+02 0.417E-03 -.418E-02 0.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50338 7.78509 0.68922 0.003651 0.007646 -0.025538
6.50916 9.75465 4.81179 -0.008251 0.010169 0.026675
0.75580 7.78187 2.08463 0.002901 0.000213 0.029630
0.75674 9.71105 3.44848 -0.005394 0.011990 -0.013777
6.55419 13.68998 4.73109 0.001538 -0.086262 -0.040190
0.78663 13.61010 3.33399 -0.050816 -0.072484 -0.004656
6.51094 11.62360 0.70386 -0.010979 0.025151 -0.052119
6.47632 5.81295 4.79007 0.000369 0.010238 0.003965
0.76188 11.61386 2.07718 -0.042458 -0.001518 -0.010460
0.72784 5.79374 3.40384 0.001558 0.011979 0.001704
2.51504 16.59630 5.60503 -0.066953 -0.218096 0.035973
6.50648 7.79719 6.12575 0.005258 -0.001709 -0.022650
6.50801 9.72196 10.16958 0.009186 0.029312 0.014595
0.75892 7.81477 7.51372 0.009574 0.016352 0.034430
0.76403 9.79837 8.81365 -0.004586 -0.016196 -0.043099
6.51171 13.62856 10.26361 0.080450 -0.004393 -0.016626
0.79622 13.72536 8.93501 -0.031163 -0.074779 0.097246
6.51771 11.74663 6.10877 -0.006649 -0.019968 -0.045276
6.47574 5.79312 10.21437 0.003276 0.012439 -0.001255
0.75876 11.79865 7.50406 0.004117 -0.057524 0.038362
0.72967 5.81583 8.83386 0.002914 0.026125 -0.012057
2.67246 7.78566 0.68960 -0.002459 -0.006114 -0.026923
2.67291 9.76003 4.80738 0.010959 -0.029635 0.015221
4.58782 7.78569 2.08507 0.001872 0.019193 0.036973
4.59426 9.71406 3.45314 0.004123 0.034289 -0.017579
2.71425 13.61067 4.66768 -0.021500 0.109407 0.076274
4.65252 13.63452 3.34632 0.014303 -0.059723 0.030776
2.68862 11.60816 0.73368 0.015996 -0.024208 0.011545
2.64400 5.80954 4.78815 -0.000259 0.019179 0.007594
4.60738 11.62764 2.09386 0.053402 -0.018049 -0.028822
4.56028 5.79924 3.40518 -0.001171 0.007303 0.001156
2.67169 7.79754 6.12138 -0.001900 -0.005947 -0.032413
2.67969 9.72515 10.17603 -0.013842 -0.005048 0.009573
4.58807 7.80602 7.50838 -0.003472 0.002476 0.021403
4.59202 9.77955 8.81185 0.002078 0.003241 -0.035174
2.67546 13.58672 10.31153 0.099489 -0.031525 0.005157
4.56666 13.66788 8.93034 0.094448 -0.021170 -0.023852
2.67454 11.74089 6.11968 -0.008506 -0.118753 -0.032071
2.64510 5.79272 10.21567 -0.002403 0.010939 0.000934
4.59796 11.76357 7.48714 -0.002520 -0.015111 0.078640
4.55985 5.81185 8.83190 -0.000830 0.016462 -0.006734
4.66309 16.69207 7.97321 0.006468 -0.193332 0.277961
2.69900 14.99338 5.64094 -0.148937 0.357784 -0.249488
0.85267 14.94725 2.30266 -0.008128 -0.010259 0.000372
2.56185 4.50601 5.86098 -0.000460 0.020404 -0.001728
0.64373 4.48099 2.34239 -0.000783 0.016926 0.002359
2.78410 14.92057 0.50051 0.028264 0.018918 0.045619
1.05930 15.21679 8.22275 -0.139195 -0.151819 -0.000329
2.56053 4.48325 0.44348 -0.000266 0.013589 -0.001562
0.64654 4.52636 7.74443 0.000236 0.017195 0.005730
6.52799 15.03322 5.73226 0.026024 0.056337 0.012377
4.69990 14.96384 2.30796 -0.009156 -0.023336 0.013095
6.39206 4.51129 5.86468 0.000903 0.011316 -0.003175
4.47762 4.48792 2.34208 -0.001711 0.009977 0.002320
6.59744 14.94888 0.47844 -0.007244 0.016954 0.000354
4.51878 15.08964 8.03110 0.086564 0.108669 0.029008
6.39266 4.48396 0.44234 -0.003466 0.012544 -0.001880
4.47687 4.51910 7.74672 0.000958 0.013504 0.004394
0.09422 15.02106 1.63814 -0.009942 0.028790 0.010378
7.15138 4.43403 6.51884 0.004996 -0.001945 0.002739
1.40119 4.39812 1.68841 0.005384 -0.001202 -0.002878
2.01762 15.03047 1.14518 -0.025355 0.027240 0.026732
0.27944 15.70958 7.91190 -0.067580 0.119908 -0.030256
7.14989 4.40091 1.09666 0.004742 -0.001832 0.002522
1.40711 4.44258 7.09233 0.004557 0.000290 -0.000077
7.21082 15.72218 5.61971 -0.071900 0.021725 -0.038740
3.93352 15.02757 1.64973 -0.009492 0.027099 -0.001385
3.32058 4.42599 6.51515 0.004371 0.003625 0.002067
5.23466 4.40444 1.68777 0.005709 -0.001439 -0.003101
5.83871 15.03885 1.13992 -0.006481 0.013111 -0.003331
3.31788 4.40156 1.09764 0.006310 -0.001692 0.004625
5.23697 4.43857 7.09363 0.005730 -0.001476 -0.001555
3.24891 19.10988 7.17174 -0.144012 0.655181 0.237398
3.68581 17.36705 6.67033 0.266203 0.300888 -0.287526
6.17169 17.18163 7.77740 -0.119267 -0.182150 0.001527
2.61990 17.21693 4.14783 0.172146 -0.053369 0.086494
4.16784 17.31466 9.34872 -0.056321 0.061348 -0.022314
1.03137 16.99322 6.09135 0.132660 -0.077250 -0.051354
3.17959 20.04883 7.38760 0.000904 -0.609634 -0.117851
4.61619 18.09316 5.79238 -0.068784 -0.118480 -0.036098
-----------------------------------------------------------------------------------
total drift: 0.043914 0.008899 0.017109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6973968667 eV
energy without entropy= -445.7005923790 energy(sigma->0) = -445.69846204
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.923 0.155 1.783
6 0.707 0.932 0.150 1.789
7 0.724 0.939 0.059 1.722
8 0.706 0.915 0.147 1.768
9 0.723 0.944 0.060 1.727
10 0.706 0.916 0.147 1.770
11 0.628 0.947 0.478 2.054
12 0.724 0.929 0.058 1.710
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.922 0.060 1.704
16 0.709 0.922 0.148 1.779
17 0.706 0.924 0.156 1.786
18 0.723 0.927 0.057 1.707
19 0.706 0.917 0.148 1.771
20 0.724 0.921 0.056 1.700
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.928 0.061 1.711
24 0.723 0.927 0.057 1.707
25 0.722 0.933 0.062 1.717
26 0.709 0.914 0.149 1.772
27 0.708 0.929 0.151 1.788
28 0.723 0.949 0.061 1.733
29 0.706 0.915 0.147 1.768
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.148 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.933 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.708 0.939 0.152 1.799
37 0.706 0.909 0.151 1.765
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.703
41 0.706 0.915 0.147 1.768
42 0.626 0.952 0.486 2.064
43 1.240 2.960 0.006 4.206
44 1.247 2.932 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 2.935 0.009 4.192
48 1.249 2.931 0.011 4.191
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.936 0.010 4.192
52 1.248 2.932 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 2.932 0.009 4.189
56 1.236 2.969 0.005 4.210
57 1.247 2.931 0.009 4.187
58 1.247 2.931 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 0.138 0.006 0.000 0.144
63 0.151 0.006 0.000 0.158
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.150 0.006 0.000 0.156
67 0.137 0.006 0.000 0.143
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 0.990 2.059 0.018 3.068
75 1.474 3.750 0.006 5.229
76 1.476 3.746 0.006 5.228
77 1.475 3.748 0.006 5.229
78 1.473 3.752 0.005 5.230
79 1.472 3.739 0.007 5.219
80 1.495 3.630 0.009 5.134
--------------------------------------------------
tot 61.80 110.43 4.98 177.21
total amount of memory used by VASP MPI-rank0 810236. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9221. 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): 707.522
User time (sec): 706.022
System time (sec): 1.500
Elapsed time (sec): 707.890
Maximum memory used (kb): 1560736.
Average memory used (kb): N/A
Minor page faults: 162673
Major page faults: 0
Voluntary context switches: 9350