iterations/neb0_image04_iter28_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 14:27:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.527- 76 1.59 78 1.62 43 1.64 74 1.65
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 7 2.36 17 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.63 16 2.36 36 2.37 20 2.41
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.354 0.541 0.435- 43 1.63 27 2.37 6 2.37 38 2.39
27 0.606 0.539 0.309- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.600 0.661 0.739- 77 1.60 75 1.61 74 1.66 56 1.66
43 0.358 0.595 0.518- 26 1.63 11 1.64
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.128 0.599 0.755- 63 0.98 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.594 0.595 0.743- 37 1.64 42 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.036 0.624 0.730- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.522- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.440 0.743 0.651- 79 1.04
74 0.463 0.684 0.634- 11 1.65 42 1.66
75 0.803 0.675 0.721- 42 1.61
76 0.361 0.678 0.388- 11 1.59
77 0.555 0.680 0.876- 42 1.60
78 0.130 0.668 0.555- 11 1.62
79 0.421 0.783 0.673- 73 1.04
80 0.590 0.747 0.509-
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)
0.848352170 0.307136540 0.062924110
0.848714270 0.385133670 0.444571120
0.098283370 0.307004370 0.192991520
0.098460020 0.383150980 0.317867880
0.855780640 0.541393490 0.436700230
0.103504400 0.537379590 0.307215100
0.848512080 0.458296570 0.065618710
0.844905940 0.229316430 0.442176640
0.099267080 0.458325160 0.192723430
0.094802530 0.228573210 0.313939370
0.334912610 0.658828880 0.527029380
0.848711570 0.307670840 0.564499350
0.849113820 0.383669690 0.939008350
0.098602800 0.308122410 0.693903240
0.099450610 0.386202490 0.812587520
0.848809490 0.537122000 0.949452990
0.099108810 0.542037240 0.822767240
0.850062690 0.464020370 0.561723410
0.844970510 0.228521590 0.942702630
0.099082630 0.464941370 0.692741030
0.095003870 0.229418180 0.814840750
0.348329420 0.307102020 0.062976860
0.349070730 0.384868410 0.444056280
0.598379490 0.307155560 0.192945950
0.599268330 0.383205980 0.317903410
0.354289270 0.540746120 0.435197960
0.605945700 0.538506520 0.308664920
0.350736400 0.458303470 0.066655920
0.344909150 0.229076520 0.442046580
0.600549130 0.458918680 0.194839720
0.594926650 0.228697140 0.313883180
0.348351200 0.307436670 0.564377620
0.349547120 0.383742310 0.939511070
0.598496200 0.307868230 0.693489450
0.599281020 0.385838200 0.812256260
0.348524780 0.536718780 0.950910330
0.596927280 0.540358410 0.822468550
0.349754120 0.463595200 0.562616080
0.344913050 0.228501030 0.942807180
0.600222160 0.464304580 0.692487340
0.594904430 0.229266150 0.814828520
0.600389730 0.660922280 0.739285850
0.357672280 0.594502850 0.518407830
0.111876370 0.589516210 0.211466440
0.333867000 0.177847600 0.541175180
0.083593620 0.176938530 0.215928420
0.362368780 0.588728410 0.046456240
0.128220020 0.598900590 0.754857340
0.333696520 0.176981390 0.041124920
0.083897500 0.178636670 0.714480230
0.852557860 0.594184690 0.525908540
0.614174160 0.589762800 0.211003440
0.833739050 0.178147960 0.541475410
0.583905050 0.177073220 0.215842080
0.861940290 0.589368730 0.044446550
0.593702170 0.595483340 0.743320810
0.833853890 0.177021810 0.041068500
0.583757680 0.178404080 0.714683970
0.012159550 0.593573410 0.151212110
0.933047570 0.174758130 0.601597290
0.182693240 0.173340120 0.155860740
0.262214500 0.593603720 0.106080610
0.035984180 0.623525140 0.730100220
0.932867660 0.173445200 0.101238890
0.183390050 0.175030100 0.654591410
0.943910810 0.621459550 0.522208630
0.513459270 0.593871130 0.151366820
0.433060030 0.174428990 0.601352230
0.682915410 0.173472100 0.155685920
0.762540310 0.593834930 0.104801340
0.432794490 0.173417350 0.101209930
0.683182370 0.174933860 0.654677480
0.440021740 0.743175970 0.651343870
0.463412390 0.684230740 0.634099970
0.803313170 0.674876810 0.721130540
0.361008200 0.678218860 0.388332720
0.555223420 0.680280130 0.876148640
0.129555560 0.668435920 0.555140630
0.420534440 0.782698490 0.673163880
0.589804770 0.746927480 0.509068540
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)
0.84835217 0.30713654 0.06292411
0.84871427 0.38513367 0.44457112
0.09828337 0.30700437 0.19299152
0.09846002 0.38315098 0.31786788
0.85578064 0.54139349 0.43670023
0.10350440 0.53737959 0.30721510
0.84851208 0.45829657 0.06561871
0.84490594 0.22931643 0.44217664
0.09926708 0.45832516 0.19272343
0.09480253 0.22857321 0.31393937
0.33491261 0.65882888 0.52702938
0.84871157 0.30767084 0.56449935
0.84911382 0.38366969 0.93900835
0.09860280 0.30812241 0.69390324
0.09945061 0.38620249 0.81258752
0.84880949 0.53712200 0.94945299
0.09910881 0.54203724 0.82276724
0.85006269 0.46402037 0.56172341
0.84497051 0.22852159 0.94270263
0.09908263 0.46494137 0.69274103
0.09500387 0.22941818 0.81484075
0.34832942 0.30710202 0.06297686
0.34907073 0.38486841 0.44405628
0.59837949 0.30715556 0.19294595
0.59926833 0.38320598 0.31790341
0.35428927 0.54074612 0.43519796
0.60594570 0.53850652 0.30866492
0.35073640 0.45830347 0.06665592
0.34490915 0.22907652 0.44204658
0.60054913 0.45891868 0.19483972
0.59492665 0.22869714 0.31388318
0.34835120 0.30743667 0.56437762
0.34954712 0.38374231 0.93951107
0.59849620 0.30786823 0.69348945
0.59928102 0.38583820 0.81225626
0.34852478 0.53671878 0.95091033
0.59692728 0.54035841 0.82246855
0.34975412 0.46359520 0.56261608
0.34491305 0.22850103 0.94280718
0.60022216 0.46430458 0.69248734
0.59490443 0.22926615 0.81482852
0.60038973 0.66092228 0.73928585
0.35767228 0.59450285 0.51840783
0.11187637 0.58951621 0.21146644
0.33386700 0.17784760 0.54117518
0.08359362 0.17693853 0.21592842
0.36236878 0.58872841 0.04645624
0.12822002 0.59890059 0.75485734
0.33369652 0.17698139 0.04112492
0.08389750 0.17863667 0.71448023
0.85255786 0.59418469 0.52590854
0.61417416 0.58976280 0.21100344
0.83373905 0.17814796 0.54147541
0.58390505 0.17707322 0.21584208
0.86194029 0.58936873 0.04444655
0.59370217 0.59548334 0.74332081
0.83385389 0.17702181 0.04106850
0.58375768 0.17840408 0.71468397
0.01215955 0.59357341 0.15121211
0.93304757 0.17475813 0.60159729
0.18269324 0.17334012 0.15586074
0.26221450 0.59360372 0.10608061
0.03598418 0.62352514 0.73010022
0.93286766 0.17344520 0.10123889
0.18339005 0.17503010 0.65459141
0.94391081 0.62145955 0.52220863
0.51345927 0.59387113 0.15136682
0.43306003 0.17442899 0.60135223
0.68291541 0.17347210 0.15568592
0.76254031 0.59383493 0.10480134
0.43279449 0.17341735 0.10120993
0.68318237 0.17493386 0.65467748
0.44002174 0.74317597 0.65134387
0.46341239 0.68423074 0.63409997
0.80331317 0.67487681 0.72113054
0.36100820 0.67821886 0.38833272
0.55522342 0.68028013 0.87614864
0.12955556 0.66843592 0.55514063
0.42053444 0.78269849 0.67316388
0.58980477 0.74692748 0.50906854
position of ions in cartesian coordinates (Angst):
6.50100751 7.77860144 0.68192494
6.50378232 9.75397235 4.81793282
0.75315529 7.77525408 2.09149928
0.75450898 9.70375835 3.44481686
6.55793262 13.71143981 4.73263393
0.79316457 13.60978297 3.32936991
6.50223292 11.60691059 0.71112702
6.47459871 5.80771377 4.79198321
0.76069356 11.60763467 2.08859392
0.72648127 5.78889083 3.40224258
2.56646882 16.68563198 5.71155442
6.50376163 7.79213323 6.11762623
6.50684411 9.71689530 10.17627763
0.75560312 7.80356978 7.52000983
0.76209997 9.78104150 8.80622223
6.50451200 13.60325920 10.28946891
0.75948072 13.72774355 8.91654250
6.51411540 11.75187269 6.08754264
6.47509352 5.78758349 10.21631350
0.75928010 11.77519812 7.50741465
0.72802416 5.81029071 8.83064107
2.66928318 7.77772718 0.68249661
2.67496391 9.74725433 4.81235336
4.58544187 7.77908314 2.09100543
4.59225314 9.70515129 3.44520191
2.71495410 13.69504438 4.71635344
4.64342249 13.63832383 3.34508199
2.68772811 11.60708534 0.72236754
2.64307331 5.80163776 4.79057372
4.60206804 11.62266627 2.11152870
4.55898241 5.79202951 3.40163363
2.66945008 7.78620259 6.11630701
2.67861454 9.71873449 10.18172574
4.58633623 7.79713237 7.51552548
4.59235038 9.77181542 8.80263228
2.67078024 13.59304717 10.30526248
4.57431344 13.68522516 8.91330552
2.68020080 11.74110475 6.09721674
2.64310319 5.78706279 10.21744654
4.59956243 11.75907065 7.50466535
4.55881214 5.80644037 8.83050853
4.60084654 16.73864985 8.01183297
2.74087845 15.05649808 5.61812044
0.85731981 14.93020544 2.29171679
2.55845621 4.50420389 5.86485613
0.64058627 4.48118060 2.34007243
2.77686820 14.91025346 0.50345835
0.98256284 15.16787612 8.18058526
2.55714980 4.48226608 0.44568145
0.64291493 4.52418803 7.74300802
6.53323614 15.04844030 5.69940758
4.70647801 14.93645063 2.28669914
6.38902571 4.51181086 5.86810980
4.47452279 4.48459178 2.33913674
6.60513464 14.92647033 0.48167882
4.54959910 15.08133017 8.05556088
6.38990574 4.48328976 0.44507001
4.47339348 4.51829741 7.74521600
0.09317985 15.03295890 1.63872495
7.15003683 4.42595935 6.51966625
1.39999657 4.39004655 1.68910336
2.00937593 15.03372653 1.14962315
0.27575037 15.79152240 7.91228591
7.14865817 4.39270782 1.09715217
1.40533629 4.43284732 7.09397730
7.23328293 15.73920886 5.65931070
3.93468973 15.04049901 1.64040158
3.31858232 4.41762349 6.51701047
5.23324908 4.39338910 1.68720879
5.84342265 15.03958220 1.13575937
3.31654746 4.39200249 1.09683833
5.23529482 4.43040993 7.09491007
3.37193060 18.82182325 7.05878287
3.55117549 17.32896457 6.87190624
6.15586915 17.09206507 7.81507916
2.76644194 17.17670649 4.20846265
4.25473259 17.22891063 9.49505061
0.99279721 16.92894180 6.01620334
3.22259747 19.82277850 7.29525199
4.51973293 18.91683474 5.51690813
--------------------------------------------------------------------------------------------------------
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 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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 2343
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 : 1704
total energy-change (2. order) : 0.2089961E+04 (-0.1161112E+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 = 22714.04242962
-Hartree energ DENC = -36893.87923083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66150232
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357379
eigenvalues EBANDS = -539.95503985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.96058794 eV
energy without entropy = 2089.95701415 energy(sigma->0) = 2089.95939668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2230058E+04 (-0.2138037E+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 = 22714.04242962
-Hartree energ DENC = -36893.87923083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66150232
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01337387
eigenvalues EBANDS = -2769.99631609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.09763596 eV
energy without entropy = -140.08426210 energy(sigma->0) = -140.09317801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3261951E+03 (-0.3228074E+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 = 22714.04242962
-Hartree energ DENC = -36893.87923083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66150232
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02834704
eigenvalues EBANDS = -3096.17649075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.29278380 eV
energy without entropy = -466.26443676 energy(sigma->0) = -466.28333479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1222391E+02 (-0.1217478E+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 = 22714.04242962
-Hartree energ DENC = -36893.87923083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66150232
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03037618
eigenvalues EBANDS = -3108.39836928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.51669147 eV
energy without entropy = -478.48631529 energy(sigma->0) = -478.50656608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4280119E+00 (-0.4277878E+00)
number of electron 326.0000065 magnetization
augmentation part 12.2520202 magnetization
Broyden mixing:
rms(total) = 0.43106E+01 rms(broyden)= 0.43073E+01
rms(prec ) = 0.45054E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -36893.87923083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66150232
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03039180
eigenvalues EBANDS = -3108.82636559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.94470339 eV
energy without entropy = -478.91431160 energy(sigma->0) = -478.93457279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3165788E+02 (-0.1460699E+02)
number of electron 326.0000017 magnetization
augmentation part 8.4730583 magnetization
Broyden mixing:
rms(total) = 0.37725E+01 rms(broyden)= 0.37694E+01
rms(prec ) = 0.40409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5994
0.5994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37290.31316716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33832204
PAW double counting = 19964.81987948 -19296.05934413
entropy T*S EENTRO = -0.00328853
eigenvalues EBANDS = -2700.99352512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.28681959 eV
energy without entropy = -447.28353107 energy(sigma->0) = -447.28572342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6870726E+01 (-0.2875123E+02)
number of electron 326.0000082 magnetization
augmentation part 9.4206643 magnetization
Broyden mixing:
rms(total) = 0.20650E+01 rms(broyden)= 0.20614E+01
rms(prec ) = 0.21773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7842
1.1587 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37322.00349780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.33509418
PAW double counting = 24134.26273784 -23464.21910444
entropy T*S EENTRO = -0.03204322
eigenvalues EBANDS = -2677.42503560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.15754522 eV
energy without entropy = -454.12550200 energy(sigma->0) = -454.14686415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5978527E+01 (-0.8347180E+00)
number of electron 326.0000082 magnetization
augmentation part 9.4957427 magnetization
Broyden mixing:
rms(total) = 0.12637E+01 rms(broyden)= 0.12634E+01
rms(prec ) = 0.13690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
0.4658 0.9573 2.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37362.79658142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59155931
PAW double counting = 29330.82337295 -28661.36927511
entropy T*S EENTRO = -0.00649163
eigenvalues EBANDS = -2634.34590629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.17901835 eV
energy without entropy = -448.17252673 energy(sigma->0) = -448.17685448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2353244E+01 (-0.1827821E+01)
number of electron 326.0000065 magnetization
augmentation part 8.9210337 magnetization
Broyden mixing:
rms(total) = 0.10362E+01 rms(broyden)= 0.10304E+01
rms(prec ) = 0.11000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
2.0535 0.9888 0.4389 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37390.33188996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69916221
PAW double counting = 35236.56967127 -34568.19076067
entropy T*S EENTRO = 0.02344969
eigenvalues EBANDS = -2609.51971060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.82577424 eV
energy without entropy = -445.84922393 energy(sigma->0) = -445.83359080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8428377E+00 (-0.3377923E+00)
number of electron 326.0000059 magnetization
augmentation part 8.8888655 magnetization
Broyden mixing:
rms(total) = 0.10094E+01 rms(broyden)= 0.10091E+01
rms(prec ) = 0.10743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
1.9408 0.9798 0.4620 0.5419 0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37390.92694368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72121661
PAW double counting = 35329.40969707 -34660.82492789
entropy T*S EENTRO = 0.00907033
eigenvalues EBANDS = -2608.29535282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98293655 eV
energy without entropy = -444.99200688 energy(sigma->0) = -444.98595999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.8394875E+00 (-0.3495006E+00)
number of electron 326.0000072 magnetization
augmentation part 9.2193718 magnetization
Broyden mixing:
rms(total) = 0.31062E+00 rms(broyden)= 0.30300E+00
rms(prec ) = 0.33967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9161
1.8953 0.9148 0.9148 0.4501 0.6608 0.6608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37389.21540638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12316354
PAW double counting = 34661.33634864 -33992.34752370
entropy T*S EENTRO = -0.05053289
eigenvalues EBANDS = -2608.91380210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14344906 eV
energy without entropy = -444.09291617 energy(sigma->0) = -444.12660476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3354510E-01 (-0.1703852E+00)
number of electron 326.0000064 magnetization
augmentation part 9.1943466 magnetization
Broyden mixing:
rms(total) = 0.43996E+00 rms(broyden)= 0.43490E+00
rms(prec ) = 0.46369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
1.9979 0.6903 0.6903 0.9965 0.7536 0.4917 0.3280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37391.40045746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52802306
PAW double counting = 34756.53298039 -34087.32139720
entropy T*S EENTRO = -0.08328551
eigenvalues EBANDS = -2607.29007107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10990396 eV
energy without entropy = -444.02661845 energy(sigma->0) = -444.08214213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5308419E-01 (-0.2323073E+00)
number of electron 326.0000066 magnetization
augmentation part 9.0872967 magnetization
Broyden mixing:
rms(total) = 0.55324E+00 rms(broyden)= 0.54587E+00
rms(prec ) = 0.57729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
2.0584 1.2479 1.2479 0.5026 0.5026 0.6497 0.4824 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37392.18036202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74765838
PAW double counting = 35046.79029243 -34377.58447080
entropy T*S EENTRO = 0.00358292
eigenvalues EBANDS = -2606.86399290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16298816 eV
energy without entropy = -444.16657107 energy(sigma->0) = -444.16418246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1122059E+00 (-0.1404245E+00)
number of electron 326.0000069 magnetization
augmentation part 9.2994078 magnetization
Broyden mixing:
rms(total) = 0.32747E+00 rms(broyden)= 0.32151E+00
rms(prec ) = 0.36887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
2.1292 1.1318 1.1318 0.8001 0.8001 0.5060 0.5060 0.4537 0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37393.10470522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98841966
PAW double counting = 34874.64093193 -34205.24992265
entropy T*S EENTRO = -0.07263234
eigenvalues EBANDS = -2606.17717747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05078227 eV
energy without entropy = -443.97814993 energy(sigma->0) = -444.02657149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3798742E-01 (-0.1521343E+00)
number of electron 326.0000059 magnetization
augmentation part 9.0169691 magnetization
Broyden mixing:
rms(total) = 0.43834E+00 rms(broyden)= 0.43625E+00
rms(prec ) = 0.47083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8592
1.7605 1.7605 1.1566 1.1566 0.6327 0.6327 0.5201 0.4535 0.2592 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37390.92584662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16933378
PAW double counting = 34978.76487086 -34309.41057366
entropy T*S EENTRO = -0.09311831
eigenvalues EBANDS = -2608.51773957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08876969 eV
energy without entropy = -443.99565138 energy(sigma->0) = -444.05773026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3399304E-01 (-0.1279663E+00)
number of electron 326.0000073 magnetization
augmentation part 9.3275381 magnetization
Broyden mixing:
rms(total) = 0.36547E+00 rms(broyden)= 0.36318E+00
rms(prec ) = 0.41309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
2.0479 2.0479 1.1482 0.9968 0.9968 0.5690 0.5690 0.5194 0.5194 0.2584
0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37390.63338447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01761494
PAW double counting = 34798.97834266 -34129.51756247
entropy T*S EENTRO = -0.05969864
eigenvalues EBANDS = -2608.76439249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05477665 eV
energy without entropy = -443.99507801 energy(sigma->0) = -444.03487710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3477397E-01 (-0.5790626E-01)
number of electron 326.0000067 magnetization
augmentation part 9.1537739 magnetization
Broyden mixing:
rms(total) = 0.91018E-01 rms(broyden)= 0.87531E-01
rms(prec ) = 0.99677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
2.4675 1.8152 1.0483 1.0483 1.1371 0.5798 0.5798 0.5468 0.5468 0.4592
0.2565 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37389.59427658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22029781
PAW double counting = 34870.93485302 -34201.45154091
entropy T*S EENTRO = -0.07252791
eigenvalues EBANDS = -2609.98111194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02000269 eV
energy without entropy = -443.94747477 energy(sigma->0) = -443.99582672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1856729E-01 (-0.2838520E-02)
number of electron 326.0000064 magnetization
augmentation part 9.1310966 magnetization
Broyden mixing:
rms(total) = 0.17846E+00 rms(broyden)= 0.17773E+00
rms(prec ) = 0.18924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9400
2.5462 1.8531 1.8531 0.9009 0.9009 0.7951 0.7951 0.5468 0.5468 0.4834
0.4834 0.2578 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37389.68313490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26662241
PAW double counting = 34891.97598792 -34222.49244252
entropy T*S EENTRO = -0.08572889
eigenvalues EBANDS = -2609.94417782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03856997 eV
energy without entropy = -443.95284108 energy(sigma->0) = -444.00999368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1042276E-01 (-0.2507108E-02)
number of electron 326.0000066 magnetization
augmentation part 9.1481884 magnetization
Broyden mixing:
rms(total) = 0.10496E+00 rms(broyden)= 0.10227E+00
rms(prec ) = 0.11383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9660
2.5862 2.0597 2.0597 0.9073 0.9073 1.0118 0.8265 0.5669 0.5669 0.6051
0.4545 0.4545 0.2590 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37390.45298111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31961031
PAW double counting = 34945.56853738 -34276.10318582
entropy T*S EENTRO = -0.06422987
eigenvalues EBANDS = -2609.22020194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.02814722 eV
energy without entropy = -443.96391735 energy(sigma->0) = -444.00673726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1299961E-01 (-0.7101467E-03)
number of electron 326.0000067 magnetization
augmentation part 9.1618693 magnetization
Broyden mixing:
rms(total) = 0.65403E-01 rms(broyden)= 0.65301E-01
rms(prec ) = 0.72803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
2.6438 2.0518 2.0518 0.9900 0.9900 1.0706 0.7814 0.5762 0.5762 0.5492
0.5492 0.5127 0.5127 0.2585 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37389.82272046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30850221
PAW double counting = 34922.93139357 -34253.45510997
entropy T*S EENTRO = -0.06772692
eigenvalues EBANDS = -2609.85978908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04114682 eV
energy without entropy = -443.97341990 energy(sigma->0) = -444.01857118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5580047E-04 (-0.4265660E-03)
number of electron 326.0000067 magnetization
augmentation part 9.1797452 magnetization
Broyden mixing:
rms(total) = 0.48390E-01 rms(broyden)= 0.48314E-01
rms(prec ) = 0.51848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
2.7047 2.5489 2.5489 1.2168 1.2168 0.9134 0.9134 0.5720 0.5720 0.7967
0.6981 0.6981 0.4716 0.4716 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37389.51674422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29751273
PAW double counting = 34903.64581452 -34234.16004780
entropy T*S EENTRO = -0.06885982
eigenvalues EBANDS = -2610.16307026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04109102 eV
energy without entropy = -443.97223120 energy(sigma->0) = -444.01813775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2832716E-02 (-0.7060213E-03)
number of electron 326.0000068 magnetization
augmentation part 9.1953508 magnetization
Broyden mixing:
rms(total) = 0.35906E-01 rms(broyden)= 0.35741E-01
rms(prec ) = 0.39454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0497
3.2042 2.4223 2.4223 1.1997 1.1997 0.9194 0.9194 0.9510 0.7978 0.5714
0.5714 0.6029 0.6029 0.4716 0.4716 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37389.37043492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30811269
PAW double counting = 34903.96403150 -34234.47790225
entropy T*S EENTRO = -0.07319693
eigenvalues EBANDS = -2610.31883765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04392374 eV
energy without entropy = -443.97072681 energy(sigma->0) = -444.01952476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1886608E-02 (-0.1297805E-03)
number of electron 326.0000067 magnetization
augmentation part 9.1891842 magnetization
Broyden mixing:
rms(total) = 0.16971E-01 rms(broyden)= 0.16667E-01
rms(prec ) = 0.19127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0242
3.2988 2.3682 2.3682 1.2432 1.2432 0.9304 0.9304 0.8100 0.8100 0.5806
0.5806 0.6036 0.6036 0.6013 0.4733 0.4733 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.98932338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30819878
PAW double counting = 34900.83567694 -34231.34845377
entropy T*S EENTRO = -0.07582811
eigenvalues EBANDS = -2610.70038464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04581035 eV
energy without entropy = -443.96998224 energy(sigma->0) = -444.02053431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1915800E-02 (-0.5890220E-04)
number of electron 326.0000067 magnetization
augmentation part 9.1945218 magnetization
Broyden mixing:
rms(total) = 0.26435E-01 rms(broyden)= 0.26342E-01
rms(prec ) = 0.30628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
3.6482 2.2996 2.2996 1.3593 1.3593 1.0869 1.0869 0.8780 0.8780 0.9709
0.5728 0.5728 0.6616 0.6616 0.6627 0.4721 0.4721 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.83736023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30100858
PAW double counting = 34893.57446636 -34224.08756582
entropy T*S EENTRO = -0.07731035
eigenvalues EBANDS = -2610.84526850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04772615 eV
energy without entropy = -443.97041579 energy(sigma->0) = -444.02195603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8198474E-03 (-0.7296152E-04)
number of electron 326.0000067 magnetization
augmentation part 9.1890349 magnetization
Broyden mixing:
rms(total) = 0.15264E-01 rms(broyden)= 0.15245E-01
rms(prec ) = 0.17382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
4.5796 2.5424 1.7462 1.7462 1.5062 1.5062 1.0187 1.0187 0.8678 0.8678
0.5730 0.5730 0.6826 0.6826 0.7483 0.6659 0.4723 0.4723 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.49204172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30151793
PAW double counting = 34896.12202518 -34226.63827456
entropy T*S EENTRO = -0.07686216
eigenvalues EBANDS = -2611.18921448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04854599 eV
energy without entropy = -443.97168383 energy(sigma->0) = -444.02292527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7211255E-03 (-0.1017593E-03)
number of electron 326.0000067 magnetization
augmentation part 9.1817198 magnetization
Broyden mixing:
rms(total) = 0.87331E-02 rms(broyden)= 0.86410E-02
rms(prec ) = 0.91352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
5.0144 2.6356 1.9674 1.9674 1.5785 1.5785 1.0419 0.9769 0.9769 0.8589
0.8589 0.5729 0.5729 0.6821 0.6821 0.6442 0.6442 0.4722 0.4722 0.2586
0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.16892924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30037457
PAW double counting = 34898.74140816 -34229.25999489
entropy T*S EENTRO = -0.07657857
eigenvalues EBANDS = -2611.50985097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04926712 eV
energy without entropy = -443.97268855 energy(sigma->0) = -444.02374093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2363114E-03 (-0.1587715E-04)
number of electron 326.0000067 magnetization
augmentation part 9.1847801 magnetization
Broyden mixing:
rms(total) = 0.64225E-02 rms(broyden)= 0.64110E-02
rms(prec ) = 0.68669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
5.5862 2.7561 2.1625 1.8329 1.5064 1.5064 1.0255 1.0255 0.8723 0.8723
0.5730 0.5730 0.8779 0.8779 0.7774 0.7774 0.6875 0.6875 0.4723 0.4723
0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.17506516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29981617
PAW double counting = 34899.05297953 -34229.57137022
entropy T*S EENTRO = -0.07643639
eigenvalues EBANDS = -2611.50373119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04950343 eV
energy without entropy = -443.97306704 energy(sigma->0) = -444.02402463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1892999E-03 (-0.6161347E-05)
number of electron 326.0000067 magnetization
augmentation part 9.1844853 magnetization
Broyden mixing:
rms(total) = 0.38276E-02 rms(broyden)= 0.38104E-02
rms(prec ) = 0.41868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
5.8623 2.8526 2.0757 2.0757 1.5134 1.5134 1.0465 1.0465 1.0388 0.8557
0.8557 0.9368 0.9368 0.5730 0.5730 0.6886 0.6886 0.6657 0.6657 0.4723
0.4723 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.14413729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30008035
PAW double counting = 34901.15962767 -34231.67791166
entropy T*S EENTRO = -0.07613813
eigenvalues EBANDS = -2611.53551750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04969273 eV
energy without entropy = -443.97355461 energy(sigma->0) = -444.02431336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1025214E-03 (-0.1326305E-05)
number of electron 326.0000067 magnetization
augmentation part 9.1836158 magnetization
Broyden mixing:
rms(total) = 0.53487E-02 rms(broyden)= 0.53408E-02
rms(prec ) = 0.56338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
6.4288 3.0798 2.4518 2.0689 1.7032 1.7032 1.2541 1.2541 0.9706 0.9706
0.8633 0.8633 0.9198 0.9198 0.5730 0.5730 0.7191 0.7191 0.6845 0.6845
0.4723 0.4723 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.09518036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29948009
PAW double counting = 34900.73437121 -34231.25266881
entropy T*S EENTRO = -0.07644032
eigenvalues EBANDS = -2611.58366089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04979525 eV
energy without entropy = -443.97335493 energy(sigma->0) = -444.02431514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.9307930E-04 (-0.6633777E-05)
number of electron 326.0000067 magnetization
augmentation part 9.1825791 magnetization
Broyden mixing:
rms(total) = 0.23198E-02 rms(broyden)= 0.21998E-02
rms(prec ) = 0.25178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
6.8041 3.2080 2.2640 2.2640 1.5656 1.5656 1.4978 1.1208 1.1208 0.9654
0.9654 0.8593 0.8593 0.8587 0.8587 0.5730 0.5730 0.7076 0.7076 0.6715
0.6715 0.4723 0.4723 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.03877650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29891615
PAW double counting = 34901.45266140 -34231.97070632
entropy T*S EENTRO = -0.07559354
eigenvalues EBANDS = -2611.64069336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04988833 eV
energy without entropy = -443.97429480 energy(sigma->0) = -444.02469049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.4828961E-04 (-0.1107311E-05)
number of electron 326.0000067 magnetization
augmentation part 9.1833226 magnetization
Broyden mixing:
rms(total) = 0.13949E-02 rms(broyden)= 0.13829E-02
rms(prec ) = 0.14832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
6.8924 3.1883 2.3474 2.3474 1.6046 1.6046 1.4272 1.1196 1.1196 1.0028
1.0028 0.8750 0.8750 1.0302 0.9184 0.9184 0.5730 0.5730 0.7066 0.7066
0.6666 0.6666 0.4723 0.4723 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.04002203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29888276
PAW double counting = 34901.55029196 -34232.06832213
entropy T*S EENTRO = -0.07560939
eigenvalues EBANDS = -2611.63946160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04993662 eV
energy without entropy = -443.97432723 energy(sigma->0) = -444.02473349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1111921E-04 (-0.3363854E-06)
number of electron 326.0000067 magnetization
augmentation part 9.1832331 magnetization
Broyden mixing:
rms(total) = 0.11651E-02 rms(broyden)= 0.11650E-02
rms(prec ) = 0.12613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
7.2992 3.4101 2.4740 2.0254 2.0254 1.5443 1.5443 1.3142 1.3142 1.0459
1.0459 0.9778 0.9778 0.8697 0.8697 0.8875 0.8875 0.5730 0.5730 0.7069
0.7069 0.6674 0.6674 0.4723 0.4723 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.03464270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29911529
PAW double counting = 34901.72760858 -34232.24572555
entropy T*S EENTRO = -0.07563246
eigenvalues EBANDS = -2611.64497473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04994774 eV
energy without entropy = -443.97431528 energy(sigma->0) = -444.02473692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1409595E-04 (-0.1629576E-06)
number of electron 326.0000067 magnetization
augmentation part 9.1830250 magnetization
Broyden mixing:
rms(total) = 0.83305E-03 rms(broyden)= 0.82844E-03
rms(prec ) = 0.93099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
7.4407 3.5938 2.6488 2.0826 2.0826 1.4567 1.4567 1.3409 1.3409 1.0304
1.0304 1.0337 1.0337 0.8729 0.8729 1.0086 0.5730 0.5730 0.8485 0.8485
0.7082 0.7082 0.6687 0.6687 0.4723 0.4723 0.2586 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.02460192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29935708
PAW double counting = 34901.65801608 -34232.17618125
entropy T*S EENTRO = -0.07571782
eigenvalues EBANDS = -2611.65513784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04996184 eV
energy without entropy = -443.97424402 energy(sigma->0) = -444.02472256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.7092327E-05 (-0.2907662E-06)
number of electron 326.0000067 magnetization
augmentation part 9.1830250 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.04242962
-Hartree energ DENC = -37388.02138727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29921152
PAW double counting = 34901.43468126 -34231.95268600
entropy T*S EENTRO = -0.07578749
eigenvalues EBANDS = -2611.65830477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.04996893 eV
energy without entropy = -443.97418144 energy(sigma->0) = -444.02470643
--------------------------------------------------------------------------------------------------------
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 -89.9265 2 -89.9569 3 -89.9266 4 -89.9290 5 -90.0753
6 -90.0917 7 -89.8112 8 -90.2690 9 -89.8077 10 -90.2611
11 -90.3047 12 -89.9034 13 -89.9319 14 -89.9130 15 -89.9846
16 -90.0843 17 -90.0724 18 -89.9093 19 -90.2568 20 -89.9213
21 -90.2678 22 -89.9256 23 -89.9719 24 -89.9270 25 -89.9248
26 -90.1525 27 -90.0763 28 -89.7767 29 -90.2723 30 -89.8005
31 -90.2622 32 -89.9087 33 -89.9335 34 -89.9091 35 -89.9774
36 -90.0227 37 -90.1432 38 -89.9327 39 -90.2570 40 -89.9399
41 -90.2674 42 -90.2742 43 -76.5834 44 -76.8514 45 -77.0380
46 -77.0395 47 -76.7638 48 -76.6436 49 -77.0389 50 -77.0411
51 -76.5536 52 -76.8044 53 -77.0327 54 -77.0378 55 -76.8316
56 -76.5346 57 -77.0387 58 -77.0352 59 -40.0471 60 -40.3384
61 -40.3695 62 -39.9614 63 -40.4382 64 -40.3655 65 -40.3440
66 -40.3074 67 -39.9518 68 -40.3461 69 -40.3657 70 -40.0009
71 -40.3685 72 -40.3379 73 -36.9594 74 -68.2144 75 -80.6441
76 -80.2437 77 -80.3277 78 -80.9814 79 -77.7391 80 -77.7508
E-fermi : -0.9811 XC(G=0): -5.5458 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1979 2.00000
2 -24.9466 2.00000
3 -24.3675 2.00000
4 -24.3534 2.00000
5 -21.7788 2.00000
6 -21.7363 2.00000
7 -21.7349 2.00000
8 -21.6294 2.00000
9 -21.2463 2.00000
10 -21.2461 2.00000
11 -21.2439 2.00000
12 -21.2425 2.00000
13 -21.0574 2.00000
14 -21.0255 2.00000
15 -20.9434 2.00000
16 -20.8087 2.00000
17 -20.8068 2.00000
18 -20.7465 2.00000
19 -20.6672 2.00000
20 -20.5263 2.00000
21 -20.4634 2.00000
22 -20.4316 2.00000
23 -15.5048 2.00000
24 -12.4376 2.00000
25 -11.7477 2.00000
26 -11.4378 2.00000
27 -11.3616 2.00000
28 -11.0009 2.00000
29 -10.9860 2.00000
30 -10.8045 2.00000
31 -10.6732 2.00000
32 -10.4995 2.00000
33 -10.4762 2.00000
34 -10.3697 2.00000
35 -10.3666 2.00000
36 -10.2608 2.00000
37 -10.2308 2.00000
38 -10.1411 2.00000
39 -10.1141 2.00000
40 -10.1020 2.00000
41 -9.7729 2.00000
42 -9.7231 2.00000
43 -9.7013 2.00000
44 -9.6876 2.00000
45 -9.5559 2.00000
46 -9.3954 2.00000
47 -9.3426 2.00000
48 -9.2286 2.00000
49 -9.1484 2.00000
50 -8.9259 2.00000
51 -8.9072 2.00000
52 -8.7618 2.00000
53 -8.7318 2.00000
54 -8.5291 2.00000
55 -8.3689 2.00000
56 -8.1762 2.00000
57 -8.0700 2.00000
58 -7.9659 2.00000
59 -7.8701 2.00000
60 -7.8556 2.00000
61 -7.7423 2.00000
62 -7.7059 2.00000
63 -7.6302 2.00000
64 -7.5189 2.00000
65 -7.1971 2.00000
66 -7.1066 2.00000
67 -7.0497 2.00000
68 -6.9999 2.00000
69 -6.9452 2.00000
70 -6.9297 2.00000
71 -6.8849 2.00000
72 -6.8236 2.00000
73 -6.7917 2.00000
74 -6.7094 2.00000
75 -6.6421 2.00000
76 -6.5903 2.00000
77 -6.4534 2.00000
78 -6.3496 2.00000
79 -6.3013 2.00000
80 -6.1152 2.00000
81 -5.9828 2.00000
82 -5.8971 2.00000
83 -5.8181 2.00000
84 -5.7816 2.00000
85 -5.7539 2.00000
86 -5.7199 2.00000
87 -5.6532 2.00000
88 -5.6124 2.00000
89 -5.5776 2.00000
90 -5.4615 2.00000
91 -5.3928 2.00000
92 -5.3153 2.00000
93 -5.1973 2.00000
94 -5.1307 2.00000
95 -5.1001 2.00000
96 -5.0649 2.00000
97 -5.0632 2.00000
98 -4.9946 2.00000
99 -4.9144 2.00000
100 -4.8500 2.00000
101 -4.8080 2.00000
102 -4.7853 2.00000
103 -4.7618 2.00000
104 -4.7337 2.00000
105 -4.7026 2.00000
106 -4.6792 2.00000
107 -4.6433 2.00000
108 -4.6061 2.00000
109 -4.5727 2.00000
110 -4.5362 2.00000
111 -4.5036 2.00000
112 -4.4737 2.00000
113 -4.4391 2.00000
114 -4.4350 2.00000
115 -4.3779 2.00000
116 -4.2760 2.00000
117 -4.2308 2.00000
118 -4.1867 2.00000
119 -4.1825 2.00000
120 -4.1052 2.00000
121 -4.0743 2.00000
122 -4.0626 2.00000
123 -3.8211 2.00000
124 -3.8039 2.00000
125 -3.7794 2.00000
126 -3.7663 2.00000
127 -3.6489 2.00000
128 -3.5966 2.00000
129 -3.5608 2.00000
130 -3.5512 2.00000
131 -3.5320 2.00000
132 -3.5115 2.00000
133 -3.2746 2.00000
134 -3.2284 2.00000
135 -2.9851 2.00000
136 -2.7101 2.00000
137 -2.6954 2.00000
138 -2.6249 2.00000
139 -2.5330 2.00000
140 -2.4113 2.00000
141 -2.4041 2.00000
142 -2.3931 2.00000
143 -2.3840 2.00000
144 -2.3677 2.00000
145 -2.3192 2.00000
146 -2.3085 2.00000
147 -2.2934 2.00000
148 -2.2458 2.00000
149 -2.2107 2.00000
150 -2.1690 2.00000
151 -2.0398 2.00000
152 -2.0250 2.00000
153 -1.9934 2.00000
154 -1.9515 2.00000
155 -1.8733 2.00000
156 -1.8123 2.00000
157 -1.7089 2.00000
158 -1.5212 2.00090
159 -1.4525 2.00429
160 -1.2509 2.06693
161 -1.0802 1.73478
162 -1.0441 1.50465
163 -0.9790 0.98204
164 -0.7223 -0.06956
165 0.2300 -0.00000
166 0.5544 -0.00000
167 0.5606 -0.00000
168 0.6239 -0.00000
169 0.6303 -0.00000
170 0.6321 -0.00000
171 0.8134 -0.00000
172 0.8368 -0.00000
173 0.8846 -0.00000
174 0.9194 -0.00000
175 0.9819 -0.00000
176 1.1227 -0.00000
177 1.1410 -0.00000
178 1.2916 -0.00000
179 1.4894 -0.00000
180 1.5191 -0.00000
181 1.6295 -0.00000
182 1.6359 -0.00000
183 1.9933 -0.00000
184 1.9999 -0.00000
185 2.0598 -0.00000
186 2.1398 -0.00000
187 2.1795 -0.00000
188 2.2006 -0.00000
189 2.3237 -0.00000
190 2.3638 -0.00000
191 2.3843 -0.00000
192 2.4052 -0.00000
193 2.4438 -0.00000
194 2.4760 -0.00000
195 2.5053 -0.00000
196 2.7266 -0.00000
197 2.7314 -0.00000
198 2.7910 -0.00000
199 2.9145 -0.00000
200 3.0682 -0.00000
201 3.0928 -0.00000
202 3.0996 -0.00000
203 3.1143 -0.00000
204 3.1231 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1968 2.00000
2 -24.9464 2.00000
3 -24.3666 2.00000
4 -24.3532 2.00000
5 -21.7357 2.00000
6 -21.6220 2.00000
7 -21.6193 2.00000
8 -21.5882 2.00000
9 -21.5859 2.00000
10 -21.4757 2.00000
11 -21.4351 2.00000
12 -20.9411 2.00000
13 -20.9279 2.00000
14 -20.9251 2.00000
15 -20.8888 2.00000
16 -20.8853 2.00000
17 -20.8125 2.00000
18 -20.6760 2.00000
19 -20.6532 2.00000
20 -20.6208 2.00000
21 -20.5035 2.00000
22 -20.4309 2.00000
23 -15.5040 2.00000
24 -11.9094 2.00000
25 -11.9024 2.00000
26 -11.2659 2.00000
27 -11.2623 2.00000
28 -11.0421 2.00000
29 -11.0158 2.00000
30 -10.9001 2.00000
31 -10.8930 2.00000
32 -10.7854 2.00000
33 -10.6930 2.00000
34 -10.5999 2.00000
35 -10.5829 2.00000
36 -10.4113 2.00000
37 -10.3651 2.00000
38 -10.3586 2.00000
39 -10.3196 2.00000
40 -9.7847 2.00000
41 -9.7601 2.00000
42 -9.7364 2.00000
43 -9.6345 2.00000
44 -9.6257 2.00000
45 -9.4799 2.00000
46 -9.4621 2.00000
47 -9.4596 2.00000
48 -9.4215 2.00000
49 -9.3607 2.00000
50 -8.7427 2.00000
51 -8.7376 2.00000
52 -8.6821 2.00000
53 -8.5337 2.00000
54 -8.5223 2.00000
55 -8.4371 2.00000
56 -8.3257 2.00000
57 -8.1087 2.00000
58 -7.8860 2.00000
59 -7.7992 2.00000
60 -7.6151 2.00000
61 -7.6073 2.00000
62 -7.5304 2.00000
63 -7.5086 2.00000
64 -7.3873 2.00000
65 -7.2732 2.00000
66 -7.0112 2.00000
67 -6.9489 2.00000
68 -6.8865 2.00000
69 -6.7825 2.00000
70 -6.7350 2.00000
71 -6.7187 2.00000
72 -6.6521 2.00000
73 -6.5615 2.00000
74 -6.4244 2.00000
75 -6.1857 2.00000
76 -6.0873 2.00000
77 -6.0676 2.00000
78 -6.0347 2.00000
79 -5.9858 2.00000
80 -5.9257 2.00000
81 -5.8557 2.00000
82 -5.8427 2.00000
83 -5.7136 2.00000
84 -5.6771 2.00000
85 -5.6401 2.00000
86 -5.5574 2.00000
87 -5.5332 2.00000
88 -5.5123 2.00000
89 -5.4622 2.00000
90 -5.4401 2.00000
91 -5.4249 2.00000
92 -5.3678 2.00000
93 -5.3145 2.00000
94 -5.2524 2.00000
95 -5.2316 2.00000
96 -5.1682 2.00000
97 -5.0727 2.00000
98 -5.0530 2.00000
99 -5.0050 2.00000
100 -4.9911 2.00000
101 -4.9564 2.00000
102 -4.9306 2.00000
103 -4.9106 2.00000
104 -4.7630 2.00000
105 -4.7326 2.00000
106 -4.7276 2.00000
107 -4.7047 2.00000
108 -4.6835 2.00000
109 -4.5964 2.00000
110 -4.5770 2.00000
111 -4.5656 2.00000
112 -4.4820 2.00000
113 -4.4586 2.00000
114 -4.3949 2.00000
115 -4.3714 2.00000
116 -4.2833 2.00000
117 -4.2759 2.00000
118 -4.2373 2.00000
119 -4.2158 2.00000
120 -4.1315 2.00000
121 -4.1048 2.00000
122 -4.0425 2.00000
123 -3.9963 2.00000
124 -3.9598 2.00000
125 -3.9176 2.00000
126 -3.8948 2.00000
127 -3.8732 2.00000
128 -3.7482 2.00000
129 -3.7125 2.00000
130 -3.5134 2.00000
131 -3.4975 2.00000
132 -3.4236 2.00000
133 -3.4082 2.00000
134 -3.3319 2.00000
135 -3.3251 2.00000
136 -3.1629 2.00000
137 -3.1611 2.00000
138 -3.1502 2.00000
139 -3.0943 2.00000
140 -3.0028 2.00000
141 -2.9561 2.00000
142 -2.9229 2.00000
143 -2.7490 2.00000
144 -2.6821 2.00000
145 -2.4147 2.00000
146 -2.4074 2.00000
147 -2.3975 2.00000
148 -2.2994 2.00000
149 -2.2901 2.00000
150 -2.2335 2.00000
151 -2.2236 2.00000
152 -2.1301 2.00000
153 -2.1163 2.00000
154 -2.0508 2.00000
155 -1.9820 2.00000
156 -1.9715 2.00000
157 -1.9517 2.00000
158 -1.9098 2.00000
159 -1.8980 2.00000
160 -1.7653 2.00000
161 -1.7496 2.00000
162 -1.4501 2.00451
163 -1.0767 1.71510
164 -0.9887 1.06402
165 0.3016 -0.00000
166 0.3150 -0.00000
167 0.7711 -0.00000
168 0.7780 -0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 144.55666 144.55666 144.55666
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Hartree 33130.16018-27895.19321 32152.99151 72.44736 -47.70517 -48.83110
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Total -4.2861225 -19.2563324 -17.9171549 -0.7099068 0.4137660 -0.4352127
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VOLUME and BASIS-vectors are now :
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0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.236E+02 0.210E+02 0.616E+01 0.252E-04 0.896E-03 -.275E-04
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.644E+01 0.310E-04 0.343E-03 -.380E-03
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0.261E+02 0.624E+03 0.507E+02 -.500E+02 -.645E+03 -.570E+02 0.238E+02 0.209E+02 0.637E+01 0.263E-04 0.930E-04 -.736E-04
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 0.222E-04 0.604E-03 0.470E-03
0.402E+02 -.860E+02 0.312E+02 -.453E+02 0.869E+02 -.357E+02 0.510E+01 -.946E+00 0.449E+01 0.743E-04 -.228E-03 0.119E-03
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0.417E+02 -.853E+02 -.287E+02 -.468E+02 0.864E+02 0.331E+02 0.510E+01 -.109E+01 -.442E+01 0.992E-04 -.236E-03 -.386E-04
0.478E+02 -.116E+03 -.242E+01 -.534E+02 0.121E+03 0.257E+00 0.567E+01 -.538E+01 0.229E+01 0.359E-04 -.323E-03 0.247E-04
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0.372E+02 -.823E+02 0.299E+02 -.423E+02 0.833E+02 -.343E+02 0.511E+01 -.956E+00 0.440E+01 0.123E-03 -.215E-03 0.137E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.840E+00 -.467E+01 0.512E-04 0.117E-03 0.694E-04
-.416E+02 0.110E+03 0.311E+02 0.468E+02 -.111E+03 -.358E+02 -.529E+01 0.877E+00 0.469E+01 0.550E-04 0.196E-04 -.981E-04
0.348E+02 -.851E+02 -.333E+02 -.399E+02 0.861E+02 0.378E+02 0.507E+01 -.102E+01 -.447E+01 0.558E-04 -.222E-03 -.221E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.870E+00 -.469E+01 0.589E-04 0.347E-05 0.798E-05
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.846E+00 0.465E+01 0.368E-04 0.106E-03 0.293E-04
0.767E+01 -.655E+02 -.550E+01 -.717E+01 0.624E+02 0.460E+01 -.751E+00 0.459E+01 0.123E+01 -.766E-04 0.531E-03 0.467E-04
0.187E+02 -.486E+03 -.310E+02 -.208E+02 0.497E+03 0.328E+02 0.218E+01 -.105E+02 -.186E+01 -.219E-03 -.342E-03 -.781E-04
-.213E+03 -.753E+03 -.735E+02 0.255E+03 0.767E+03 0.673E+02 -.425E+02 -.134E+02 0.621E+01 0.140E-02 -.126E-02 0.178E-03
-.625E+00 -.754E+03 0.350E+03 0.794E+01 0.771E+03 -.395E+03 -.744E+01 -.170E+02 0.448E+02 -.566E-03 -.157E-02 -.134E-02
0.472E+02 -.780E+03 -.335E+03 -.579E+02 0.796E+03 0.379E+03 0.107E+02 -.160E+02 -.436E+02 0.636E-03 -.135E-02 0.121E-02
0.195E+03 -.742E+03 0.377E+02 -.234E+03 0.754E+03 -.289E+02 0.395E+02 -.117E+02 -.894E+01 -.163E-02 -.118E-02 -.768E-03
0.872E+02 -.858E+03 -.125E+03 -.919E+02 0.896E+03 0.132E+03 0.454E+01 -.393E+02 -.733E+01 -.262E-03 0.158E-02 0.408E-03
-.161E+03 -.812E+03 0.221E+03 0.164E+03 0.816E+03 -.224E+03 -.228E+01 -.490E+01 0.270E+01 0.133E-02 0.975E-03 -.139E-02
-----------------------------------------------------------------------------------------------
-.730E+02 0.490E+02 0.203E+02 0.568E-13 -.125E-11 -.284E-13 0.730E+02 -.490E+02 -.203E+02 0.268E-02 -.989E-02 -.171E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50101 7.77860 0.68192 -0.001177 -0.001414 -0.000344
6.50378 9.75397 4.81793 0.007861 -0.005304 0.007042
0.75316 7.77525 2.09150 0.000119 0.003642 0.003516
0.75451 9.70376 3.44482 0.004644 -0.000957 -0.002004
6.55793 13.71144 4.73263 -0.004462 -0.014833 0.014552
0.79316 13.60978 3.32937 0.044736 0.041644 0.011341
6.50223 11.60691 0.71113 0.037375 0.042546 -0.055116
6.47460 5.80771 4.79198 0.001927 -0.004902 0.004619
0.76069 11.60763 2.08859 0.016523 0.004372 0.028776
0.72648 5.78889 3.40224 0.000761 -0.005782 -0.007155
2.56647 16.68563 5.71155 0.069245 0.030912 -0.783163
6.50376 7.79213 6.11763 -0.000584 0.004281 -0.002822
6.50684 9.71690 10.17628 -0.006527 -0.024303 0.000735
0.75560 7.80357 7.52001 0.004119 0.002354 -0.005667
0.76210 9.78104 8.80622 0.000623 0.038429 -0.014216
6.50451 13.60326 10.28947 0.054664 0.062749 -0.026313
0.75948 13.72774 8.91654 0.022355 -0.439051 0.183645
6.51412 11.75187 6.08754 0.003886 -0.003974 0.032153
6.47509 5.78758 10.21631 -0.001066 -0.004285 0.009209
0.75928 11.77520 7.50741 0.007378 0.071338 0.050231
0.72802 5.81029 8.83064 0.000292 -0.013883 -0.001654
2.66928 7.77773 0.68250 0.002003 0.000484 0.001095
2.67496 9.74725 4.81235 -0.011372 0.042381 0.017749
4.58544 7.77908 2.09101 -0.000390 -0.013621 -0.002639
4.59225 9.70515 3.44520 -0.007874 -0.006067 -0.005042
2.71495 13.69504 4.71635 -0.008412 -0.121750 -0.053822
4.64342 13.63832 3.34508 -0.038981 0.015915 0.000646
2.68773 11.60709 0.72237 -0.025138 -0.001279 -0.027154
2.64307 5.80164 4.79057 0.000921 -0.004299 0.001841
4.60207 11.62267 2.11153 -0.007450 0.003639 -0.004151
4.55898 5.79203 3.40163 0.002460 -0.006451 -0.005130
2.66945 7.78620 6.11631 0.004232 0.020597 -0.006174
2.67861 9.71873 10.18173 0.000062 -0.012783 -0.001268
4.58634 7.79713 7.51553 0.000815 0.006413 0.006966
4.59235 9.77182 8.80263 -0.004832 0.000960 0.001951
2.67078 13.59305 10.30526 0.016599 0.021452 0.052232
4.57431 13.68523 8.91331 -0.026279 0.123456 -0.072418
2.68020 11.74110 6.09722 -0.017285 0.096838 -0.011132
2.64310 5.78706 10.21745 0.004285 -0.008577 0.005723
4.59956 11.75907 7.50467 -0.017666 0.012770 -0.000732
4.55881 5.80644 8.83051 0.000979 -0.005814 -0.005893
4.60085 16.73865 8.01183 0.386048 -0.407935 0.402556
2.74088 15.05650 5.61812 -0.152357 -0.422977 0.122722
0.85732 14.93021 2.29172 -0.027233 -0.014049 -0.001353
2.55846 4.50420 5.86486 0.007415 0.005467 0.003222
0.64059 4.48118 2.34007 0.007685 0.001515 -0.000699
2.77687 14.91025 0.50346 -0.029573 -0.031790 0.013808
0.98256 15.16788 8.18059 -0.116986 0.390527 -0.239672
2.55715 4.48227 0.44568 0.007562 0.002269 0.000969
0.64291 4.52419 7.74301 0.007240 -0.001173 -0.001955
6.53324 15.04844 5.69941 0.129602 0.027095 0.018503
4.70648 14.93645 2.28670 0.009925 -0.005197 -0.020018
6.38903 4.51181 5.86811 0.006425 0.002044 0.001875
4.47452 4.48459 2.33914 0.007445 0.002250 -0.000517
6.60513 14.92647 0.48168 0.005252 -0.008106 -0.005932
4.54960 15.08133 8.05556 0.041201 -0.031930 0.058803
6.38991 4.48329 0.44507 0.007483 0.001661 0.000362
4.47339 4.51830 7.74522 0.007852 0.000083 -0.001776
0.09318 15.03296 1.63872 -0.000513 -0.001878 0.008190
7.15004 4.42596 6.51967 -0.003398 -0.004075 -0.004767
1.40000 4.39005 1.68910 -0.005302 -0.004082 0.004157
2.00938 15.03373 1.14962 0.033932 0.017316 -0.008843
0.27575 15.79152 7.91229 0.017195 -0.097586 0.125853
7.14866 4.39271 1.09715 -0.004798 -0.004069 -0.005733
1.40534 4.43285 7.09398 -0.003298 -0.007219 0.002009
7.23328 15.73921 5.65931 -0.144683 -0.002359 -0.061542
3.93469 15.04050 1.64040 -0.002494 0.009838 0.031053
3.31858 4.41762 6.51701 -0.002029 -0.003029 -0.004080
5.23325 4.39339 1.68721 -0.005348 -0.002408 0.006031
5.84342 15.03958 1.13576 -0.038457 0.038352 0.031591
3.31655 4.39200 1.09684 -0.004887 -0.003541 -0.004372
5.23529 4.43041 7.09491 -0.003379 -0.006481 0.003316
3.37193 18.82182 7.05878 -0.244136 1.515787 0.334974
3.55118 17.32896 6.87191 0.132647 0.560256 -0.080278
6.15587 17.09207 7.81508 -0.021200 0.010398 -0.039200
2.76644 17.17671 4.20846 -0.121555 0.079654 0.051598
4.25473 17.22891 9.49505 0.013760 0.012019 -0.099123
0.99280 16.92894 6.01620 -0.048387 0.011511 -0.078884
3.22260 19.82278 7.29525 -0.141952 -0.912664 0.139629
4.51973 18.91683 5.51691 0.163930 -0.663337 -0.042486
-----------------------------------------------------------------------------------
total drift: 0.019852 0.023876 -0.001280
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0499689291 eV
energy without entropy= -443.9741814351 energy(sigma->0) = -444.02470643
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.166 1.794
6 0.711 0.922 0.152 1.785
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.770
9 0.726 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.629 0.961 0.490 2.079
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.924 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.712 0.920 0.152 1.784
17 0.706 0.923 0.173 1.802
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.692
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.725 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.704 0.916 0.174 1.794
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.923 0.152 1.788
37 0.704 0.916 0.172 1.791
38 0.726 0.915 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.726 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.627 0.954 0.485 2.066
43 1.237 2.977 0.005 4.219
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.244 2.951 0.010 4.204
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.965 0.005 4.207
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.145 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.138 0.006 0.000 0.145
73 0.118 0.006 0.000 0.124
74 0.993 2.145 0.006 3.144
75 1.472 3.753 0.005 5.230
76 1.475 3.750 0.006 5.230
77 1.474 3.749 0.006 5.228
78 1.471 3.756 0.005 5.232
79 1.476 3.707 0.005 5.188
80 1.495 3.572 0.001 5.067
--------------------------------------------------
tot 61.81 110.39 5.04 177.24
total amount of memory used by VASP MPI-rank0 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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): 847.555
User time (sec): 845.515
System time (sec): 2.040
Elapsed time (sec): 847.554
Maximum memory used (kb): 1592076.
Average memory used (kb): N/A
Minor page faults: 194263
Major page faults: 0
Voluntary context switches: 8873