./iterations/neb0_image02_iter26_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 13:59:16
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 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 25 2.36 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 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.337 0.657 0.525- 76 1.61 43 1.62 78 1.62 74 1.68
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.67 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
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 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.39
27 0.605 0.538 0.308- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 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 2.38
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.742- 77 1.60 56 1.62 75 1.62 74 1.68
43 0.362 0.594 0.518- 11 1.62 26 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.598 0.747- 63 0.94 17 1.67
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.69
56 0.592 0.594 0.742- 42 1.62 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.027 0.622 0.736- 48 0.94
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 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 0.456 0.724 0.640- 74 1.04
74 0.463 0.683 0.636- 73 1.04 42 1.68 11 1.68
75 0.806 0.674 0.721- 42 1.62
76 0.378 0.680 0.389- 11 1.61
77 0.559 0.681 0.877- 42 1.60
78 0.132 0.670 0.546- 11 1.62
79 0.433 0.792 0.660- 80 1.66
80 0.571 0.779 0.547- 79 1.66
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)
0.848090320 0.306888180 0.063220910
0.848389970 0.385088540 0.444662100
0.097979360 0.306844280 0.193024210
0.098209990 0.383026640 0.317959150
0.854726810 0.541023720 0.435500000
0.103580270 0.537279230 0.308332500
0.848908450 0.458171960 0.065268120
0.844558460 0.229079230 0.442025870
0.099331600 0.458254600 0.192891570
0.094500040 0.228387780 0.314164600
0.337351400 0.656979680 0.524535980
0.848323710 0.307499830 0.564431980
0.849155000 0.383342860 0.938987690
0.098283490 0.307766000 0.693493110
0.099220700 0.385757650 0.812223270
0.848567340 0.536970730 0.948774510
0.098621430 0.541249330 0.823175740
0.849923890 0.463959260 0.562402000
0.844619300 0.228319000 0.942658130
0.098837890 0.464497110 0.692978580
0.094623020 0.229149290 0.814987210
0.347974460 0.306862240 0.063266390
0.348702810 0.384837380 0.444227590
0.598043290 0.306850130 0.192878040
0.598851360 0.382986550 0.317802450
0.355041500 0.540018980 0.434174660
0.605483860 0.537690700 0.308257180
0.349879200 0.458110670 0.066086120
0.344618620 0.228919530 0.441931310
0.600050670 0.458431790 0.193637890
0.594582360 0.228403480 0.314029350
0.348130860 0.307300000 0.564421210
0.349000800 0.383385230 0.939366440
0.598229180 0.307645350 0.693308060
0.599045730 0.385561610 0.812405390
0.348159940 0.536622680 0.950046080
0.596845110 0.539696690 0.823673560
0.349459970 0.463536980 0.563231950
0.344508970 0.228297560 0.942752630
0.599928480 0.464084050 0.692596360
0.594543680 0.229080080 0.815043620
0.601824550 0.658508510 0.742057310
0.362001470 0.593693800 0.518492890
0.111656060 0.589599330 0.212199870
0.333645510 0.177711090 0.541374900
0.083408560 0.176719150 0.215991940
0.361711550 0.588692650 0.046328610
0.119052770 0.598031850 0.746852540
0.333470580 0.176692520 0.041098730
0.083668890 0.178221420 0.714763770
0.847569380 0.595177860 0.521540520
0.613907550 0.589338340 0.210715550
0.833550210 0.177939120 0.541646440
0.583639860 0.176719260 0.215893080
0.862153640 0.589310760 0.044518070
0.592195350 0.594490260 0.742476380
0.833658610 0.176743900 0.041070450
0.583552010 0.178132600 0.714882580
0.011871310 0.593271770 0.151829500
0.932853370 0.174657740 0.601818600
0.182471990 0.173237780 0.155851730
0.261698320 0.593319990 0.106063800
0.026529240 0.622247870 0.736217540
0.932610120 0.173321650 0.101346640
0.183062050 0.174801550 0.654735430
0.942590640 0.621039170 0.520565190
0.512934030 0.593317690 0.151275230
0.432834580 0.174413880 0.601610820
0.682615870 0.173257930 0.155667110
0.762273660 0.593463840 0.104693950
0.432518940 0.173237170 0.101265020
0.682934830 0.174793200 0.654794040
0.456391200 0.723882060 0.639632910
0.463365100 0.682939560 0.636254430
0.805725050 0.673674760 0.721395340
0.377949070 0.679713080 0.389205390
0.559015740 0.681060160 0.876806460
0.132357530 0.669638030 0.545745020
0.433137480 0.792424380 0.660182610
0.570752680 0.779142030 0.546557410
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)
0.84809032 0.30688818 0.06322091
0.84838997 0.38508854 0.44466210
0.09797936 0.30684428 0.19302421
0.09820999 0.38302664 0.31795915
0.85472681 0.54102372 0.43550000
0.10358027 0.53727923 0.30833250
0.84890845 0.45817196 0.06526812
0.84455846 0.22907923 0.44202587
0.09933160 0.45825460 0.19289157
0.09450004 0.22838778 0.31416460
0.33735140 0.65697968 0.52453598
0.84832371 0.30749983 0.56443198
0.84915500 0.38334286 0.93898769
0.09828349 0.30776600 0.69349311
0.09922070 0.38575765 0.81222327
0.84856734 0.53697073 0.94877451
0.09862143 0.54124933 0.82317574
0.84992389 0.46395926 0.56240200
0.84461930 0.22831900 0.94265813
0.09883789 0.46449711 0.69297858
0.09462302 0.22914929 0.81498721
0.34797446 0.30686224 0.06326639
0.34870281 0.38483738 0.44422759
0.59804329 0.30685013 0.19287804
0.59885136 0.38298655 0.31780245
0.35504150 0.54001898 0.43417466
0.60548386 0.53769070 0.30825718
0.34987920 0.45811067 0.06608612
0.34461862 0.22891953 0.44193131
0.60005067 0.45843179 0.19363789
0.59458236 0.22840348 0.31402935
0.34813086 0.30730000 0.56442121
0.34900080 0.38338523 0.93936644
0.59822918 0.30764535 0.69330806
0.59904573 0.38556161 0.81240539
0.34815994 0.53662268 0.95004608
0.59684511 0.53969669 0.82367356
0.34945997 0.46353698 0.56323195
0.34450897 0.22829756 0.94275263
0.59992848 0.46408405 0.69259636
0.59454368 0.22908008 0.81504362
0.60182455 0.65850851 0.74205731
0.36200147 0.59369380 0.51849289
0.11165606 0.58959933 0.21219987
0.33364551 0.17771109 0.54137490
0.08340856 0.17671915 0.21599194
0.36171155 0.58869265 0.04632861
0.11905277 0.59803185 0.74685254
0.33347058 0.17669252 0.04109873
0.08366889 0.17822142 0.71476377
0.84756938 0.59517786 0.52154052
0.61390755 0.58933834 0.21071555
0.83355021 0.17793912 0.54164644
0.58363986 0.17671926 0.21589308
0.86215364 0.58931076 0.04451807
0.59219535 0.59449026 0.74247638
0.83365861 0.17674390 0.04107045
0.58355201 0.17813260 0.71488258
0.01187131 0.59327177 0.15182950
0.93285337 0.17465774 0.60181860
0.18247199 0.17323778 0.15585173
0.26169832 0.59331999 0.10606380
0.02652924 0.62224787 0.73621754
0.93261012 0.17332165 0.10134664
0.18306205 0.17480155 0.65473543
0.94259064 0.62103917 0.52056519
0.51293403 0.59331769 0.15127523
0.43283458 0.17441388 0.60161082
0.68261587 0.17325793 0.15566711
0.76227366 0.59346384 0.10469395
0.43251894 0.17323717 0.10126502
0.68293483 0.17479320 0.65479404
0.45639120 0.72388206 0.63963291
0.46336510 0.68293956 0.63625443
0.80572505 0.67367476 0.72139534
0.37794907 0.67971308 0.38920539
0.55901574 0.68106016 0.87680646
0.13235753 0.66963803 0.54574502
0.43313748 0.79242438 0.66018261
0.57075268 0.77914203 0.54655741
position of ions in cartesian coordinates (Angst):
6.49900093 7.77231142 0.68514144
6.50129718 9.75282938 4.81891879
0.75082563 7.77119960 2.09185355
0.75259297 9.70060929 3.44580598
6.54985702 13.70207494 4.71962673
0.79374597 13.60724123 3.34147947
6.50527034 11.60375469 0.70732759
6.47193593 5.80170639 4.79034928
0.76118798 11.60584765 2.09041610
0.72416326 5.78419459 3.40468345
2.58515751 16.63879877 5.68453279
6.50078942 7.78780219 6.11689612
6.50715968 9.70861794 10.17605373
0.75315621 7.79454327 7.51556514
0.76033815 9.76977540 8.80227476
6.50265638 13.59942810 10.28211605
0.75574588 13.70778878 8.92096952
6.51305176 11.75032501 6.09489670
6.47240216 5.78245266 10.21583125
0.75740463 11.76394671 7.50998905
0.72510566 5.80348075 8.83222829
2.66656308 7.77165446 0.68563432
2.67214450 9.74646845 4.81420989
4.58286554 7.77134776 2.09026947
4.58905786 9.69959396 3.44410778
2.72071852 13.67662869 4.70526368
4.63988337 13.61766221 3.34066321
2.68115930 11.60220245 0.71619246
2.64084695 5.79766180 4.78932451
4.59824829 11.61033520 2.09850416
4.55634408 5.78459222 3.40321771
2.66776159 7.78274126 6.11677940
2.67442803 9.70969101 10.18015835
4.58429003 7.79148766 7.51355971
4.59054733 9.76481045 8.80424844
2.66798444 13.59061332 10.29589638
4.57368376 13.66846631 8.92636452
2.67794670 11.73963026 6.10389108
2.64000669 5.78190966 10.21685537
4.59731194 11.75348547 7.50584683
4.55604767 5.80172792 8.83283962
4.61184171 16.67751823 8.04186800
2.77405346 15.03600792 5.61904226
0.85563155 14.93231055 2.29966516
2.55675891 4.50074661 5.86702055
0.63916814 4.47562454 2.34076081
2.77183178 14.90934779 0.50207519
0.91231328 15.14587424 8.09383516
2.55541840 4.47495010 0.44539762
0.64116307 4.51367133 7.74608081
6.49500892 15.07359352 5.65207022
4.70443495 14.92570067 2.28357920
6.38757861 4.50652174 5.86996330
4.47249061 4.47562732 2.33968944
6.60676956 14.92500217 0.48245390
4.53805219 15.05617922 8.04640957
6.38840929 4.47625136 0.44509114
4.47181741 4.51142185 7.74736839
0.09097104 15.02531950 1.64541577
7.14854866 4.42341685 6.52206464
1.39830111 4.38745466 1.68900572
2.00542040 15.02654073 1.14944098
0.20329622 15.75917401 7.97858090
7.14668461 4.38957877 1.09831989
1.40282280 4.42705902 7.09553809
7.22316633 15.72856223 5.64150031
3.93066477 15.02648248 1.63940900
3.31685467 4.41724081 6.51981288
5.23095367 4.38796499 1.68700494
5.84137928 15.03018390 1.13459556
3.31443589 4.38743921 1.09743535
5.23339790 4.42684754 7.09617326
3.49737140 18.33318183 6.93186815
3.55081310 17.29626388 6.89525468
6.17435163 17.06162171 7.81794886
2.89626152 17.21454941 4.21792000
4.28379352 17.24866582 9.50217958
1.01426899 16.95938668 5.91438068
3.31917582 20.06909833 7.15457059
4.37373486 19.73270688 5.92318476
--------------------------------------------------------------------------------------------------------
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 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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 2346
Maximum index for augmentation-charges 4214 (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) : 0.2089881E+04 (-0.1160840E+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 = 22058.68019638
-Hartree energ DENC = -36240.58934030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80033863
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01830537
eigenvalues EBANDS = -538.11623243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.88062053 eV
energy without entropy = 2089.86231516 energy(sigma->0) = 2089.87451874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231701E+04 (-0.2144180E+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 = 22058.68019638
-Hartree energ DENC = -36240.58934030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80033863
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00681451
eigenvalues EBANDS = -2769.80596531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.82060320 eV
energy without entropy = -141.82741771 energy(sigma->0) = -141.82287471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3203339E+03 (-0.3163880E+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 = 22058.68019638
-Hartree energ DENC = -36240.58934030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80033863
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01346233
eigenvalues EBANDS = -3090.11962829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.15454302 eV
energy without entropy = -462.14108069 energy(sigma->0) = -462.15005558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1366723E+02 (-0.1349658E+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 = 22058.68019638
-Hartree energ DENC = -36240.58934030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80033863
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03016317
eigenvalues EBANDS = -3103.77016021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.82177578 eV
energy without entropy = -475.79161261 energy(sigma->0) = -475.81172139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5159158E+00 (-0.5155632E+00)
number of electron 325.9999838 magnetization
augmentation part 12.3609618 magnetization
Broyden mixing:
rms(total) = 0.43425E+01 rms(broyden)= 0.43394E+01
rms(prec ) = 0.45478E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36240.58934030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80033863
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03040129
eigenvalues EBANDS = -3104.28583787
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.33769157 eV
energy without entropy = -476.30729028 energy(sigma->0) = -476.32755781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2007558E+02 (-0.1739124E+02)
number of electron 325.9999870 magnetization
augmentation part 7.8889477 magnetization
Broyden mixing:
rms(total) = 0.40858E+01 rms(broyden)= 0.40839E+01
rms(prec ) = 0.44833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5439
0.5439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36627.89711385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.12273586
PAW double counting = 19958.20823603 -19289.81801266
entropy T*S EENTRO = 0.01904617
eigenvalues EBANDS = -2717.45906903
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.26210690 eV
energy without entropy = -456.28115307 energy(sigma->0) = -456.26845563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3816303E+01 (-0.4269591E+01)
number of electron 325.9999858 magnetization
augmentation part 9.6237325 magnetization
Broyden mixing:
rms(total) = 0.22004E+01 rms(broyden)= 0.21979E+01
rms(prec ) = 0.23425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
1.1621 0.3645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36666.72430024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53852444
PAW double counting = 23610.59179331 -22940.14809572
entropy T*S EENTRO = -0.02197928
eigenvalues EBANDS = -2675.24381714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.44580404 eV
energy without entropy = -452.42382476 energy(sigma->0) = -452.43847762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7035472E+01 (-0.9726580E+00)
number of electron 325.9999858 magnetization
augmentation part 9.6337077 magnetization
Broyden mixing:
rms(total) = 0.12676E+01 rms(broyden)= 0.12674E+01
rms(prec ) = 0.14007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
0.4030 0.9485 1.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36712.89751766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.40311867
PAW double counting = 29102.36815452 -28432.88152636
entropy T*S EENTRO = -0.02316269
eigenvalues EBANDS = -2625.94146935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41033228 eV
energy without entropy = -445.38716959 energy(sigma->0) = -445.40261138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2249490E+01 (-0.5558783E+01)
number of electron 325.9999843 magnetization
augmentation part 8.4319626 magnetization
Broyden mixing:
rms(total) = 0.16146E+01 rms(broyden)= 0.16080E+01
rms(prec ) = 0.17765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
1.9207 0.9900 0.3616 0.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36738.14244908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83523869
PAW double counting = 34814.62024719 -34146.26511317
entropy T*S EENTRO = -0.10773795
eigenvalues EBANDS = -2608.16207826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.65982199 eV
energy without entropy = -447.55208404 energy(sigma->0) = -447.62390934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1658908E+01 (-0.6170288E+00)
number of electron 325.9999850 magnetization
augmentation part 8.8998260 magnetization
Broyden mixing:
rms(total) = 0.95522E+00 rms(broyden)= 0.95245E+00
rms(prec ) = 0.99005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7411
1.9237 0.9840 0.3606 0.2185 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36742.55682795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32737551
PAW double counting = 34692.13713375 -34023.29945968
entropy T*S EENTRO = 0.04017911
eigenvalues EBANDS = -2602.21138581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00091448 eV
energy without entropy = -446.04109359 energy(sigma->0) = -446.01430751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.9360854E-01 (-0.1848397E-01)
number of electron 325.9999849 magnetization
augmentation part 8.9229335 magnetization
Broyden mixing:
rms(total) = 0.94107E+00 rms(broyden)= 0.94098E+00
rms(prec ) = 0.97935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
1.9023 0.9498 0.4171 0.4171 0.3610 0.3610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36742.26919594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.40158554
PAW double counting = 34691.56663937 -34022.71796785
entropy T*S EENTRO = 0.03652344
eigenvalues EBANDS = -2602.48696108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90730594 eV
energy without entropy = -445.94382938 energy(sigma->0) = -445.91948042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1292435E+00 (-0.5089365E-02)
number of electron 325.9999850 magnetization
augmentation part 8.8977469 magnetization
Broyden mixing:
rms(total) = 0.89796E+00 rms(broyden)= 0.89795E+00
rms(prec ) = 0.93503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8097
1.8691 0.8361 0.8361 0.9759 0.3899 0.3804 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36744.93042474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55907179
PAW double counting = 34430.10972076 -33761.31328056
entropy T*S EENTRO = 0.04003933
eigenvalues EBANDS = -2599.80525958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77806242 eV
energy without entropy = -445.81810175 energy(sigma->0) = -445.79140886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1561698E+00 (-0.8972080E-02)
number of electron 325.9999849 magnetization
augmentation part 8.8543141 magnetization
Broyden mixing:
rms(total) = 0.82180E+00 rms(broyden)= 0.82177E+00
rms(prec ) = 0.86334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
2.7114 2.7114 0.9263 0.9263 0.5436 0.5436 0.4398 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36746.27893185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75765194
PAW double counting = 33996.62661919 -33327.82808066
entropy T*S EENTRO = 0.03303197
eigenvalues EBANDS = -2598.49425380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62189262 eV
energy without entropy = -445.65492459 energy(sigma->0) = -445.63290328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3449295E+00 (-0.2899399E+00)
number of electron 325.9999854 magnetization
augmentation part 8.7894049 magnetization
Broyden mixing:
rms(total) = 0.97551E+00 rms(broyden)= 0.97546E+00
rms(prec ) = 0.10100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
2.3690 1.3699 1.3699 0.9957 0.9957 0.6283 0.4614 0.4614 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36756.06290513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.43979997
PAW double counting = 31541.57388972 -30872.83501626
entropy T*S EENTRO = 0.01533732
eigenvalues EBANDS = -2589.97013932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27696312 eV
energy without entropy = -445.29230044 energy(sigma->0) = -445.28207556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5918989E+00 (-0.6541477E-01)
number of electron 325.9999852 magnetization
augmentation part 8.8148953 magnetization
Broyden mixing:
rms(total) = 0.55804E+00 rms(broyden)= 0.55802E+00
rms(prec ) = 0.59837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
2.3463 1.3738 1.3738 0.9940 0.9940 0.6489 0.4569 0.4569 0.4222 0.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36757.59115738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98820482
PAW double counting = 33223.67210775 -32554.59163569
entropy T*S EENTRO = 0.01477982
eigenvalues EBANDS = -2587.73943408
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68506418 eV
energy without entropy = -444.69984400 energy(sigma->0) = -444.68999078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2763116E-02 (-0.8578742E-02)
number of electron 325.9999852 magnetization
augmentation part 8.8512220 magnetization
Broyden mixing:
rms(total) = 0.53934E+00 rms(broyden)= 0.53933E+00
rms(prec ) = 0.57941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
2.4405 1.3308 1.3308 0.9758 0.9758 0.7028 0.4438 0.4438 0.4095 0.2328
0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36757.55348515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97440251
PAW double counting = 33229.67622671 -32560.59071547
entropy T*S EENTRO = 0.01529135
eigenvalues EBANDS = -2587.77161783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68782729 eV
energy without entropy = -444.70311865 energy(sigma->0) = -444.69292441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.1100232E-01 (-0.2345274E-03)
number of electron 325.9999852 magnetization
augmentation part 8.8505173 magnetization
Broyden mixing:
rms(total) = 0.53424E+00 rms(broyden)= 0.53424E+00
rms(prec ) = 0.57454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
2.4728 1.1550 1.1550 1.2471 1.2471 0.9480 0.9480 0.5812 0.4785 0.4785
0.4587 0.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36758.37778914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01029887
PAW double counting = 33304.79239059 -32635.70754779
entropy T*S EENTRO = 0.01652139
eigenvalues EBANDS = -2586.97276947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.67682497 eV
energy without entropy = -444.69334636 energy(sigma->0) = -444.68233210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.2500353E+00 (-0.4527418E-02)
number of electron 325.9999854 magnetization
augmentation part 8.9901156 magnetization
Broyden mixing:
rms(total) = 0.38199E+00 rms(broyden)= 0.38092E+00
rms(prec ) = 0.39118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
2.4477 1.5677 1.5677 1.0150 1.0150 0.9895 0.9895 0.5727 0.5727 0.4710
0.4710 0.4589 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36768.28474464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.00884563
PAW double counting = 34167.48889930 -33498.30494211
entropy T*S EENTRO = -0.02574204
eigenvalues EBANDS = -2576.87117636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42678965 eV
energy without entropy = -444.40104761 energy(sigma->0) = -444.41820897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.9061744E-01 (-0.1120813E-01)
number of electron 325.9999853 magnetization
augmentation part 9.0431164 magnetization
Broyden mixing:
rms(total) = 0.24006E+00 rms(broyden)= 0.23984E+00
rms(prec ) = 0.24642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
2.4470 1.6655 1.6655 0.9251 0.9251 0.9712 0.9712 0.5434 0.5434 0.4889
0.4606 0.4606 0.4066 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36769.87048600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81240901
PAW double counting = 34800.93235973 -34131.60952076
entropy T*S EENTRO = -0.02126189
eigenvalues EBANDS = -2575.14174287
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33617221 eV
energy without entropy = -444.31491032 energy(sigma->0) = -444.32908491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2522830E-01 (-0.2996873E-02)
number of electron 325.9999853 magnetization
augmentation part 9.0843382 magnetization
Broyden mixing:
rms(total) = 0.18333E+00 rms(broyden)= 0.18328E+00
rms(prec ) = 0.18769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
2.4704 1.9078 1.9078 0.8571 0.8571 1.0294 1.0294 1.0400 0.5924 0.5924
0.6212 0.4527 0.4702 0.4702 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36769.96192003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72354310
PAW double counting = 34957.10378677 -34287.72991039
entropy T*S EENTRO = -0.01887205
eigenvalues EBANDS = -2574.98964188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31094391 eV
energy without entropy = -444.29207185 energy(sigma->0) = -444.30465322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2078749E-01 (-0.4121629E-02)
number of electron 325.9999853 magnetization
augmentation part 9.1416912 magnetization
Broyden mixing:
rms(total) = 0.11963E+00 rms(broyden)= 0.11929E+00
rms(prec ) = 0.12434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0114
2.4118 2.0471 2.0471 1.7717 0.9807 0.9807 1.0402 1.0402 0.7016 0.4689
0.4689 0.5030 0.5030 0.5636 0.5636 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36770.92044989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57144497
PAW double counting = 35276.49309814 -34607.02590536
entropy T*S EENTRO = -0.02511829
eigenvalues EBANDS = -2573.94529656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29015641 eV
energy without entropy = -444.26503812 energy(sigma->0) = -444.28178365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6187912E-02 (-0.2794178E-02)
number of electron 325.9999852 magnetization
augmentation part 9.1291806 magnetization
Broyden mixing:
rms(total) = 0.60798E-01 rms(broyden)= 0.60320E-01
rms(prec ) = 0.62260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0098
1.9912 1.9912 2.3215 2.3215 0.9666 0.9666 1.0001 1.0001 0.5859 0.5859
0.7380 0.5006 0.5006 0.4643 0.4643 0.6782 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36770.17673223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51328862
PAW double counting = 35172.91727201 -34503.38908142
entropy T*S EENTRO = -0.01913393
eigenvalues EBANDS = -2574.69165214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28396850 eV
energy without entropy = -444.26483457 energy(sigma->0) = -444.27759053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2983695E-02 (-0.5354132E-03)
number of electron 325.9999852 magnetization
augmentation part 9.1530425 magnetization
Broyden mixing:
rms(total) = 0.56651E-01 rms(broyden)= 0.56473E-01
rms(prec ) = 0.59359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0180
2.0028 2.0028 2.3163 2.3163 0.9771 0.9771 1.0874 1.0874 0.9162 0.9162
0.6561 0.5479 0.5479 0.4538 0.4538 0.4876 0.4876 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36772.22752719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52191971
PAW double counting = 35220.58023704 -34551.02939635
entropy T*S EENTRO = -0.02162124
eigenvalues EBANDS = -2572.67263475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28695220 eV
energy without entropy = -444.26533096 energy(sigma->0) = -444.27974512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.9021203E-03 (-0.2696317E-03)
number of electron 325.9999852 magnetization
augmentation part 9.1425217 magnetization
Broyden mixing:
rms(total) = 0.53062E-01 rms(broyden)= 0.53040E-01
rms(prec ) = 0.54188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
2.5999 2.0215 2.0215 2.0068 1.3958 1.3958 0.9760 0.9760 0.9433 0.9433
0.9805 0.5663 0.5663 0.6264 0.4531 0.4531 0.4863 0.4863 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36772.86545959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55963232
PAW double counting = 35170.87361496 -34501.33508954
entropy T*S EENTRO = -0.01958915
eigenvalues EBANDS = -2572.06303390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28785432 eV
energy without entropy = -444.26826516 energy(sigma->0) = -444.28132460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3056196E-02 (-0.4245040E-03)
number of electron 325.9999852 magnetization
augmentation part 9.1357803 magnetization
Broyden mixing:
rms(total) = 0.61724E-01 rms(broyden)= 0.61723E-01
rms(prec ) = 0.63390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
2.0112 2.0112 2.4879 2.1088 1.5592 0.9718 0.9718 1.0551 1.0551 0.9843
0.8620 0.8620 0.5578 0.5578 0.5941 0.4876 0.4876 0.4534 0.4534 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36774.44260311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60600420
PAW double counting = 35139.22624886 -34469.69985248
entropy T*S EENTRO = -0.01959062
eigenvalues EBANDS = -2570.52318794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29091051 eV
energy without entropy = -444.27131989 energy(sigma->0) = -444.28438031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1459472E-02 (-0.1813285E-03)
number of electron 325.9999852 magnetization
augmentation part 9.1339968 magnetization
Broyden mixing:
rms(total) = 0.52484E-01 rms(broyden)= 0.52460E-01
rms(prec ) = 0.53494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0479
2.6808 2.5556 2.0211 2.0211 0.9728 0.9728 1.1544 1.1544 0.9850 0.9850
1.0436 1.0436 0.7194 0.5647 0.5647 0.6059 0.4839 0.4839 0.4518 0.4518
0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36773.93472636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57282564
PAW double counting = 35127.09854110 -34457.56010747
entropy T*S EENTRO = -0.01895838
eigenvalues EBANDS = -2571.00909615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28945104 eV
energy without entropy = -444.27049266 energy(sigma->0) = -444.28313158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2498200E-03 (-0.1211024E-03)
number of electron 325.9999852 magnetization
augmentation part 9.1378262 magnetization
Broyden mixing:
rms(total) = 0.43445E-01 rms(broyden)= 0.43445E-01
rms(prec ) = 0.44281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
2.6904 2.6904 2.0285 2.0285 1.4717 0.9713 0.9713 0.9726 0.9726 1.0710
1.0710 0.8601 0.8601 0.7580 0.5718 0.5718 0.4850 0.4850 0.4526 0.4526
0.5728 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36774.27147581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56951269
PAW double counting = 35081.08699999 -34411.54667749
entropy T*S EENTRO = -0.01908233
eigenvalues EBANDS = -2570.67104850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28970086 eV
energy without entropy = -444.27061853 energy(sigma->0) = -444.28334008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6592472E-03 (-0.1215930E-04)
number of electron 325.9999852 magnetization
augmentation part 9.1376077 magnetization
Broyden mixing:
rms(total) = 0.42091E-01 rms(broyden)= 0.42091E-01
rms(prec ) = 0.42989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
3.3308 2.0181 2.0181 2.3912 2.3912 0.9740 0.9740 0.9826 0.9826 1.0912
1.0912 1.0002 1.0002 0.7770 0.7770 0.5650 0.5650 0.5896 0.4846 0.4846
0.4521 0.4521 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36774.71086503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57552456
PAW double counting = 35036.45757410 -34366.92246763
entropy T*S EENTRO = -0.01908824
eigenvalues EBANDS = -2570.23310845
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29036011 eV
energy without entropy = -444.27127186 energy(sigma->0) = -444.28399736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2686057E-03 (-0.7609459E-05)
number of electron 325.9999852 magnetization
augmentation part 9.1366406 magnetization
Broyden mixing:
rms(total) = 0.39192E-01 rms(broyden)= 0.39190E-01
rms(prec ) = 0.40091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
4.3189 2.0262 2.0262 2.4566 2.1601 0.9746 0.9746 1.2947 1.2947 0.9826
0.9826 1.0172 1.0172 0.9159 0.9159 0.5667 0.5667 0.7155 0.4847 0.4847
0.4522 0.4522 0.5920 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36775.06585061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57124799
PAW double counting = 35011.87822698 -34342.34348433
entropy T*S EENTRO = -0.01898618
eigenvalues EBANDS = -2569.87385314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29062871 eV
energy without entropy = -444.27164254 energy(sigma->0) = -444.28429999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5679041E-04 (-0.3493424E-04)
number of electron 325.9999852 magnetization
augmentation part 9.1440395 magnetization
Broyden mixing:
rms(total) = 0.33124E-01 rms(broyden)= 0.33108E-01
rms(prec ) = 0.33904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
4.6735 2.0234 2.0234 2.3842 2.3842 1.6183 0.9741 0.9741 1.3383 0.9702
0.9702 1.0132 1.0132 0.8593 0.8593 0.5665 0.5665 0.6912 0.6912 0.5896
0.4846 0.4846 0.4523 0.4523 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36775.23640753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55139950
PAW double counting = 35012.30084920 -34342.75758097
entropy T*S EENTRO = -0.01933516
eigenvalues EBANDS = -2569.69156753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29057192 eV
energy without entropy = -444.27123676 energy(sigma->0) = -444.28412687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2126503E-03 (-0.1145722E-04)
number of electron 325.9999852 magnetization
augmentation part 9.1444686 magnetization
Broyden mixing:
rms(total) = 0.29787E-01 rms(broyden)= 0.29786E-01
rms(prec ) = 0.30429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
4.9125 2.0244 2.0244 2.2874 2.2874 1.8983 0.9735 0.9735 1.1896 1.1896
0.9766 0.9766 0.9747 0.9747 0.7778 0.7778 0.7481 0.7481 0.5665 0.5665
0.5973 0.4846 0.4846 0.4523 0.4523 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36775.09659431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54323011
PAW double counting = 34999.68352397 -34330.13781024
entropy T*S EENTRO = -0.01918049
eigenvalues EBANDS = -2569.82559890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29035927 eV
energy without entropy = -444.27117879 energy(sigma->0) = -444.28396578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.5237960E-04 (-0.7821864E-05)
number of electron 325.9999852 magnetization
augmentation part 9.1452769 magnetization
Broyden mixing:
rms(total) = 0.27336E-01 rms(broyden)= 0.27336E-01
rms(prec ) = 0.27894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
5.0502 2.0237 2.0237 2.4201 2.1145 2.1145 0.9732 0.9732 1.1372 1.1372
0.9739 0.9739 0.9770 0.9770 0.8355 0.8355 0.7438 0.7438 0.5666 0.5666
0.5963 0.4846 0.4846 0.4522 0.4522 0.0900 0.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36774.98973853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53552764
PAW double counting = 34997.50089945 -34327.95234060
entropy T*S EENTRO = -0.01915890
eigenvalues EBANDS = -2569.92756654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29030689 eV
energy without entropy = -444.27114800 energy(sigma->0) = -444.28392059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.7060655E-05 (-0.7207910E-06)
number of electron 325.9999852 magnetization
augmentation part 9.1452769 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22058.68019638
-Hartree energ DENC = -36774.92838574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53328508
PAW double counting = 34990.76980324 -34321.22092351
entropy T*S EENTRO = -0.01912051
eigenvalues EBANDS = -2569.98702898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29029983 eV
energy without entropy = -444.27117933 energy(sigma->0) = -444.28392633
--------------------------------------------------------------------------------------------------------
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 -89.6054 2 -89.6554 3 -89.6067 4 -89.6238 5 -89.7531
6 -89.7741 7 -89.5060 8 -89.9573 9 -89.5089 10 -89.9493
11 -90.5393 12 -89.5827 13 -89.6249 14 -89.5884 15 -89.6699
16 -89.7536 17 -89.7715 18 -89.5983 19 -89.9460 20 -89.6093
21 -89.9570 22 -89.6044 23 -89.6681 24 -89.6057 25 -89.6203
26 -89.8988 27 -89.7357 28 -89.4784 29 -89.9598 30 -89.4916
31 -89.9498 32 -89.5873 33 -89.6240 34 -89.5879 35 -89.6708
36 -89.7018 37 -89.8737 38 -89.6286 39 -89.9463 40 -89.6318
41 -89.9564 42 -90.4615 43 -76.6462 44 -76.5700 45 -76.7197
46 -76.7269 47 -76.4900 48 -76.3406 49 -76.7265 50 -76.7235
51 -76.2994 52 -76.5151 53 -76.7190 54 -76.7264 55 -76.5371
56 -76.5594 57 -76.7255 58 -76.7182 59 -39.7808 60 -40.0522
61 -40.0832 62 -39.7169 63 -40.6634 64 -40.0789 65 -40.0577
66 -40.1906 67 -39.6922 68 -40.0572 69 -40.0801 70 -39.7237
71 -40.0815 72 -40.0511 73 -38.5265 74 -68.3389 75 -80.7440
76 -80.5141 77 -80.5265 78 -81.0778 79 -79.7361 80 -79.5819
E-fermi : -0.5974 XC(G=0): -5.5657 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3094 2.00000
2 -25.0448 2.00000
3 -24.5754 2.00000
4 -24.5039 2.00000
5 -23.8644 2.00000
6 -21.4764 2.00000
7 -21.4329 2.00000
8 -21.3422 2.00000
9 -20.9436 2.00000
10 -20.9428 2.00000
11 -20.9396 2.00000
12 -20.9386 2.00000
13 -20.8712 2.00000
14 -20.8273 2.00000
15 -20.7683 2.00000
16 -20.7420 2.00000
17 -20.7373 2.00000
18 -20.6534 2.00000
19 -20.5686 2.00000
20 -20.5022 2.00000
21 -20.4412 2.00000
22 -20.1905 2.00000
23 -16.4387 2.00000
24 -12.1308 2.00000
25 -11.4633 2.00000
26 -11.1435 2.00000
27 -11.0550 2.00000
28 -10.7699 2.00000
29 -10.7470 2.00000
30 -10.5053 2.00000
31 -10.4509 2.00000
32 -10.2536 2.00000
33 -10.2274 2.00000
34 -10.1093 2.00000
35 -10.0983 2.00000
36 -10.0051 2.00000
37 -10.0025 2.00000
38 -9.8649 2.00000
39 -9.8155 2.00000
40 -9.8080 2.00000
41 -9.5260 2.00000
42 -9.4872 2.00000
43 -9.4104 2.00000
44 -9.3887 2.00000
45 -9.2706 2.00000
46 -9.1801 2.00000
47 -9.0948 2.00000
48 -8.9235 2.00000
49 -8.8553 2.00000
50 -8.6900 2.00000
51 -8.6355 2.00000
52 -8.5019 2.00000
53 -8.4538 2.00000
54 -8.2598 2.00000
55 -8.1618 2.00000
56 -8.0349 2.00000
57 -7.9189 2.00000
58 -7.7844 2.00000
59 -7.6030 2.00000
60 -7.5721 2.00000
61 -7.4827 2.00000
62 -7.4366 2.00000
63 -7.3928 2.00000
64 -7.3752 2.00000
65 -7.1016 2.00000
66 -7.0241 2.00000
67 -6.9397 2.00000
68 -6.8869 2.00000
69 -6.8491 2.00000
70 -6.7932 2.00000
71 -6.7372 2.00000
72 -6.6852 2.00000
73 -6.6079 2.00000
74 -6.6007 2.00000
75 -6.5312 2.00000
76 -6.4574 2.00000
77 -6.3549 2.00000
78 -6.2609 2.00000
79 -6.1851 2.00000
80 -6.1083 2.00000
81 -6.0439 2.00000
82 -5.9056 2.00000
83 -5.8118 2.00000
84 -5.6955 2.00000
85 -5.6368 2.00000
86 -5.5572 2.00000
87 -5.5104 2.00000
88 -5.4937 2.00000
89 -5.4677 2.00000
90 -5.4231 2.00000
91 -5.3397 2.00000
92 -5.2291 2.00000
93 -5.2185 2.00000
94 -5.1184 2.00000
95 -5.0079 2.00000
96 -4.9224 2.00000
97 -4.8896 2.00000
98 -4.8137 2.00000
99 -4.7682 2.00000
100 -4.7661 2.00000
101 -4.7463 2.00000
102 -4.7234 2.00000
103 -4.5910 2.00000
104 -4.5504 2.00000
105 -4.5074 2.00000
106 -4.4682 2.00000
107 -4.4566 2.00000
108 -4.4256 2.00000
109 -4.4028 2.00000
110 -4.3874 2.00000
111 -4.3495 2.00000
112 -4.3069 2.00000
113 -4.2609 2.00000
114 -4.2072 2.00000
115 -4.1869 2.00000
116 -4.1613 2.00000
117 -4.1224 2.00000
118 -4.0796 2.00000
119 -3.9893 2.00000
120 -3.9518 2.00000
121 -3.9316 2.00000
122 -3.8787 2.00000
123 -3.8649 2.00000
124 -3.8475 2.00000
125 -3.7734 2.00000
126 -3.5558 2.00000
127 -3.5031 2.00000
128 -3.4883 2.00000
129 -3.4800 2.00000
130 -3.3883 2.00000
131 -3.3276 2.00000
132 -3.2820 2.00000
133 -3.2485 2.00000
134 -3.2287 2.00000
135 -3.2182 2.00000
136 -2.9659 2.00000
137 -2.9235 2.00000
138 -2.5799 2.00000
139 -2.4346 2.00000
140 -2.4119 2.00000
141 -2.3314 2.00000
142 -2.2338 2.00000
143 -2.2269 2.00000
144 -2.1115 2.00000
145 -2.1016 2.00000
146 -2.0945 2.00000
147 -2.0612 2.00000
148 -2.0247 2.00000
149 -2.0212 2.00000
150 -2.0048 2.00000
151 -1.9866 2.00000
152 -1.9339 2.00000
153 -1.8623 2.00000
154 -1.8414 2.00000
155 -1.7306 2.00000
156 -1.7147 2.00000
157 -1.5785 2.00000
158 -1.5499 2.00000
159 -1.4324 2.00000
160 -1.2220 2.00009
161 -1.0108 2.01278
162 -0.7611 1.98929
163 -0.5294 0.45968
164 -0.4419 0.03184
165 0.5355 -0.00000
166 0.8575 -0.00000
167 0.8627 -0.00000
168 0.9256 -0.00000
169 0.9317 -0.00000
170 0.9369 -0.00000
171 1.1102 -0.00000
172 1.1347 -0.00000
173 1.1643 -0.00000
174 1.2250 -0.00000
175 1.2757 -0.00000
176 1.4311 -0.00000
177 1.4467 -0.00000
178 1.5961 -0.00000
179 1.7604 -0.00000
180 1.7954 -0.00000
181 1.9202 -0.00000
182 1.9258 -0.00000
183 2.2905 -0.00000
184 2.2959 -0.00000
185 2.3709 -0.00000
186 2.4480 -0.00000
187 2.4555 -0.00000
188 2.4934 -0.00000
189 2.6183 -0.00000
190 2.6664 -0.00000
191 2.6836 -0.00000
192 2.7086 -0.00000
193 2.7392 -0.00000
194 2.7611 -0.00000
195 2.7751 -0.00000
196 3.0354 -0.00000
197 3.0412 -0.00000
198 3.1038 -0.00000
199 3.2078 -0.00000
200 3.3779 -0.00000
201 3.3915 -0.00000
202 3.4020 -0.00000
203 3.4259 -0.00000
204 3.4461 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3084 2.00000
2 -25.0446 2.00000
3 -24.5748 2.00000
4 -24.5034 2.00000
5 -23.8641 2.00000
6 -21.3190 2.00000
7 -21.3167 2.00000
8 -21.2857 2.00000
9 -21.2836 2.00000
10 -21.1833 2.00000
11 -21.1531 2.00000
12 -20.8702 2.00000
13 -20.8212 2.00000
14 -20.7481 2.00000
15 -20.6544 2.00000
16 -20.6233 2.00000
17 -20.6212 2.00000
18 -20.5834 2.00000
19 -20.5809 2.00000
20 -20.5666 2.00000
21 -20.3691 2.00000
22 -20.3307 2.00000
23 -16.4381 2.00000
24 -11.6059 2.00000
25 -11.5958 2.00000
26 -11.0152 2.00000
27 -10.9673 2.00000
28 -10.8111 2.00000
29 -10.7136 2.00000
30 -10.6074 2.00000
31 -10.5906 2.00000
32 -10.5693 2.00000
33 -10.4289 2.00000
34 -10.3715 2.00000
35 -10.2959 2.00000
36 -10.1559 2.00000
37 -10.0832 2.00000
38 -10.0550 2.00000
39 -10.0252 2.00000
40 -9.6218 2.00000
41 -9.5775 2.00000
42 -9.4561 2.00000
43 -9.3841 2.00000
44 -9.3290 2.00000
45 -9.2623 2.00000
46 -9.1602 2.00000
47 -9.1559 2.00000
48 -9.1500 2.00000
49 -9.0916 2.00000
50 -8.5746 2.00000
51 -8.4720 2.00000
52 -8.4323 2.00000
53 -8.2241 2.00000
54 -8.2200 2.00000
55 -8.1422 2.00000
56 -8.0708 2.00000
57 -7.9466 2.00000
58 -7.8318 2.00000
59 -7.6223 2.00000
60 -7.3430 2.00000
61 -7.3308 2.00000
62 -7.2934 2.00000
63 -7.2820 2.00000
64 -7.1955 2.00000
65 -7.1581 2.00000
66 -7.1285 2.00000
67 -6.9630 2.00000
68 -6.8739 2.00000
69 -6.8385 2.00000
70 -6.6453 2.00000
71 -6.5385 2.00000
72 -6.4352 2.00000
73 -6.4187 2.00000
74 -6.3121 2.00000
75 -6.2513 2.00000
76 -6.1639 2.00000
77 -5.9717 2.00000
78 -5.8485 2.00000
79 -5.8195 2.00000
80 -5.7657 2.00000
81 -5.7365 2.00000
82 -5.7111 2.00000
83 -5.6669 2.00000
84 -5.6284 2.00000
85 -5.5838 2.00000
86 -5.5291 2.00000
87 -5.4255 2.00000
88 -5.3913 2.00000
89 -5.2534 2.00000
90 -5.2290 2.00000
91 -5.2146 2.00000
92 -5.1880 2.00000
93 -5.1404 2.00000
94 -5.1249 2.00000
95 -5.0870 2.00000
96 -4.9807 2.00000
97 -4.9520 2.00000
98 -4.8984 2.00000
99 -4.8810 2.00000
100 -4.8267 2.00000
101 -4.7836 2.00000
102 -4.7567 2.00000
103 -4.7459 2.00000
104 -4.6954 2.00000
105 -4.6705 2.00000
106 -4.6499 2.00000
107 -4.5529 2.00000
108 -4.5038 2.00000
109 -4.4468 2.00000
110 -4.3959 2.00000
111 -4.3587 2.00000
112 -4.3350 2.00000
113 -4.3131 2.00000
114 -4.2640 2.00000
115 -4.2266 2.00000
116 -4.1194 2.00000
117 -4.0989 2.00000
118 -4.0839 2.00000
119 -4.0698 2.00000
120 -3.9946 2.00000
121 -3.9890 2.00000
122 -3.8982 2.00000
123 -3.8559 2.00000
124 -3.8322 2.00000
125 -3.7482 2.00000
126 -3.7116 2.00000
127 -3.6723 2.00000
128 -3.6446 2.00000
129 -3.6002 2.00000
130 -3.5852 2.00000
131 -3.4645 2.00000
132 -3.4196 2.00000
133 -3.2552 2.00000
134 -3.2135 2.00000
135 -3.1308 2.00000
136 -3.1087 2.00000
137 -3.0371 2.00000
138 -3.0338 2.00000
139 -2.8736 2.00000
140 -2.8617 2.00000
141 -2.8514 2.00000
142 -2.8013 2.00000
143 -2.6936 2.00000
144 -2.6467 2.00000
145 -2.5738 2.00000
146 -2.4844 2.00000
147 -2.4188 2.00000
148 -2.2243 2.00000
149 -2.1038 2.00000
150 -2.0997 2.00000
151 -2.0219 2.00000
152 -1.9977 2.00000
153 -1.9719 2.00000
154 -1.9448 2.00000
155 -1.9279 2.00000
156 -1.8143 2.00000
157 -1.8059 2.00000
158 -1.7136 2.00000
159 -1.6923 2.00000
160 -1.6254 2.00000
161 -1.6240 2.00000
162 -1.4867 2.00000
163 -1.4718 2.00000
164 -0.5288 0.45572
165 0.6003 -0.00000
166 0.6060 -0.00000
167 1.0742 -0.00000
168 1.0779 -0.00000
169 1.7663 -0.00000
170 1.7800 -0.00000
171 1.8366 -0.00000
172 1.8432 -0.00000
173 1.8597 -0.00000
174 1.8731 -0.00000
175 2.0180 -0.00000
176 2.0226 -0.00000
177 2.2143 -0.00000
178 2.2233 -0.00000
179 2.4188 -0.00000
180 2.4235 -0.00000
181 2.4829 -0.00000
182 2.4906 -0.00000
183 2.5908 -0.00000
184 2.6000 -0.00000
185 2.6116 -0.00000
186 2.6199 -0.00000
187 2.6277 -0.00000
188 2.6387 -0.00000
189 2.8261 -0.00000
190 2.8303 -0.00000
191 2.8585 -0.00000
192 2.8635 -0.00000
193 3.0395 -0.00000
194 3.0563 -0.00000
195 3.5637 -0.00000
196 3.5677 -0.00000
197 3.6376 -0.00000
198 3.6486 -0.00000
199 3.7185 -0.00000
200 3.7251 -0.00000
201 3.7365 -0.00000
202 3.7450 -0.00000
203 3.8448 -0.00000
204 3.8593 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3089 2.00000
2 -25.0442 2.00000
3 -24.5751 2.00000
4 -24.5036 2.00000
5 -23.8640 2.00000
6 -21.4598 2.00000
7 -21.4504 2.00000
8 -21.3417 2.00000
9 -20.9432 2.00000
10 -20.9422 2.00000
11 -20.9400 2.00000
12 -20.9388 2.00000
13 -20.8706 2.00000
14 -20.8305 2.00000
15 -20.7682 2.00000
16 -20.7405 2.00000
17 -20.7377 2.00000
18 -20.6526 2.00000
19 -20.5659 2.00000
20 -20.4798 2.00000
21 -20.4618 2.00000
22 -20.1913 2.00000
23 -16.4386 2.00000
24 -11.8827 2.00000
25 -11.8504 2.00000
26 -11.2507 2.00000
27 -11.2230 2.00000
28 -10.6689 2.00000
29 -10.5960 2.00000
30 -10.3385 2.00000
31 -10.2274 2.00000
32 -10.1066 2.00000
33 -10.1017 2.00000
34 -10.0478 2.00000
35 -9.9985 2.00000
36 -9.9533 2.00000
37 -9.9294 2.00000
38 -9.9022 2.00000
39 -9.8581 2.00000
40 -9.8262 2.00000
41 -9.8180 2.00000
42 -9.5440 2.00000
43 -9.5060 2.00000
44 -9.4310 2.00000
45 -9.4089 2.00000
46 -9.1738 2.00000
47 -9.1185 2.00000
48 -9.0603 2.00000
49 -9.0315 2.00000
50 -8.6906 2.00000
51 -8.5814 2.00000
52 -8.5467 2.00000
53 -8.5288 2.00000
54 -8.2194 2.00000
55 -8.0856 2.00000
56 -8.0349 2.00000
57 -8.0318 2.00000
58 -7.9749 2.00000
59 -7.7249 2.00000
60 -7.5105 2.00000
61 -7.4963 2.00000
62 -7.3991 2.00000
63 -7.2609 2.00000
64 -7.0989 2.00000
65 -7.0076 2.00000
66 -6.9631 2.00000
67 -6.8416 2.00000
68 -6.7900 2.00000
69 -6.7308 2.00000
70 -6.6596 2.00000
71 -6.6205 2.00000
72 -6.6154 2.00000
73 -6.6036 2.00000
74 -6.5830 2.00000
75 -6.5522 2.00000
76 -6.4044 2.00000
77 -6.3724 2.00000
78 -6.2894 2.00000
79 -6.2028 2.00000
80 -6.1529 2.00000
81 -6.0279 2.00000
82 -5.9225 2.00000
83 -5.8875 2.00000
84 -5.8107 2.00000
85 -5.7404 2.00000
86 -5.5524 2.00000
87 -5.5068 2.00000
88 -5.4907 2.00000
89 -5.4303 2.00000
90 -5.2827 2.00000
91 -5.2069 2.00000
92 -5.2008 2.00000
93 -5.1879 2.00000
94 -5.1847 2.00000
95 -5.1707 2.00000
96 -5.1556 2.00000
97 -5.0778 2.00000
98 -4.9864 2.00000
99 -4.9371 2.00000
100 -4.8983 2.00000
101 -4.8259 2.00000
102 -4.7570 2.00000
103 -4.6502 2.00000
104 -4.5799 2.00000
105 -4.5545 2.00000
106 -4.5461 2.00000
107 -4.5194 2.00000
108 -4.4803 2.00000
109 -4.4355 2.00000
110 -4.3688 2.00000
111 -4.3130 2.00000
112 -4.2835 2.00000
113 -4.2728 2.00000
114 -4.2609 2.00000
115 -4.1922 2.00000
116 -4.1430 2.00000
117 -4.0946 2.00000
118 -4.0877 2.00000
119 -4.0618 2.00000
120 -4.0442 2.00000
121 -4.0107 2.00000
122 -3.8493 2.00000
123 -3.7628 2.00000
124 -3.7112 2.00000
125 -3.4201 2.00000
126 -3.3910 2.00000
127 -3.3618 2.00000
128 -3.3499 2.00000
129 -3.2363 2.00000
130 -3.2216 2.00000
131 -3.2008 2.00000
132 -3.1970 2.00000
133 -3.1821 2.00000
134 -3.1413 2.00000
135 -2.9223 2.00000
136 -2.9134 2.00000
137 -2.7481 2.00000
138 -2.7171 2.00000
139 -2.6190 2.00000
140 -2.5746 2.00000
141 -2.5437 2.00000
142 -2.4779 2.00000
143 -2.4562 2.00000
144 -2.4326 2.00000
145 -2.4080 2.00000
146 -2.2259 2.00000
147 -2.0566 2.00000
148 -2.0121 2.00000
149 -2.0037 2.00000
150 -1.9722 2.00000
151 -1.9520 2.00000
152 -1.8469 2.00000
153 -1.8228 2.00000
154 -1.7454 2.00000
155 -1.7433 2.00000
156 -1.4382 2.00000
157 -1.4301 2.00000
158 -1.3717 2.00000
159 -1.3530 2.00000
160 -1.0278 2.00948
161 -1.0175 2.01139
162 -0.8767 2.06378
163 -0.8026 2.05530
164 -0.5287 0.45495
165 0.5731 -0.00000
166 0.6386 -0.00000
167 1.1839 -0.00000
168 1.1940 -0.00000
169 1.2181 -0.00000
170 1.2240 -0.00000
171 1.2845 -0.00000
172 1.3072 -0.00000
173 1.3138 -0.00000
174 1.3181 -0.00000
175 1.3459 -0.00000
176 1.3547 -0.00000
177 1.3966 -0.00000
178 1.4198 -0.00000
179 1.7271 -0.00000
180 1.7384 -0.00000
181 1.8775 -0.00000
182 1.9287 -0.00000
183 1.9712 -0.00000
184 2.0377 -0.00000
185 2.0684 -0.00000
186 2.0974 -0.00000
187 2.2045 -0.00000
188 2.2158 -0.00000
189 2.3169 -0.00000
190 2.3343 -0.00000
191 2.5782 -0.00000
192 2.6862 -0.00000
193 2.7047 -0.00000
194 2.7097 -0.00000
195 2.7360 -0.00000
196 2.7568 -0.00000
197 2.8270 -0.00000
198 2.8586 -0.00000
199 3.1159 -0.00000
200 3.1998 -0.00000
201 3.3157 -0.00000
202 3.3677 -0.00000
203 3.3729 -0.00000
204 3.3823 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3086 2.00000
2 -25.0449 2.00000
3 -24.5750 2.00000
4 -24.5035 2.00000
5 -23.8642 2.00000
6 -21.3064 2.00000
7 -21.3036 2.00000
8 -21.2998 2.00000
9 -21.2982 2.00000
10 -21.1835 2.00000
11 -21.1530 2.00000
12 -20.8706 2.00000
13 -20.8243 2.00000
14 -20.7488 2.00000
15 -20.6529 2.00000
16 -20.6093 2.00000
17 -20.6076 2.00000
18 -20.5963 2.00000
19 -20.5934 2.00000
20 -20.5637 2.00000
21 -20.3698 2.00000
22 -20.3312 2.00000
23 -16.4382 2.00000
24 -11.3758 2.00000
25 -11.3678 2.00000
26 -11.3533 2.00000
27 -11.3339 2.00000
28 -10.8702 2.00000
29 -10.8501 2.00000
30 -10.7832 2.00000
31 -10.7672 2.00000
32 -10.4410 2.00000
33 -10.3123 2.00000
34 -10.2207 2.00000
35 -10.1944 2.00000
36 -9.9461 2.00000
37 -9.7270 2.00000
38 -9.6412 2.00000
39 -9.6240 2.00000
40 -9.6097 2.00000
41 -9.6050 2.00000
42 -9.5750 2.00000
43 -9.5706 2.00000
44 -9.3597 2.00000
45 -9.3077 2.00000
46 -9.2079 2.00000
47 -9.1907 2.00000
48 -9.1648 2.00000
49 -9.1401 2.00000
50 -9.0676 2.00000
51 -9.0230 2.00000
52 -8.5745 2.00000
53 -8.1098 2.00000
54 -7.9979 2.00000
55 -7.9901 2.00000
56 -7.9845 2.00000
57 -7.9763 2.00000
58 -7.9344 2.00000
59 -7.7857 2.00000
60 -7.6890 2.00000
61 -7.4427 2.00000
62 -7.1752 2.00000
63 -7.0767 2.00000
64 -6.9470 2.00000
65 -6.8901 2.00000
66 -6.8002 2.00000
67 -6.7745 2.00000
68 -6.7638 2.00000
69 -6.6777 2.00000
70 -6.6107 2.00000
71 -6.5870 2.00000
72 -6.5644 2.00000
73 -6.5130 2.00000
74 -6.2979 2.00000
75 -6.2714 2.00000
76 -6.2581 2.00000
77 -6.2424 2.00000
78 -6.1998 2.00000
79 -5.9421 2.00000
80 -5.8360 2.00000
81 -5.8166 2.00000
82 -5.7976 2.00000
83 -5.6817 2.00000
84 -5.6333 2.00000
85 -5.5339 2.00000
86 -5.4897 2.00000
87 -5.4601 2.00000
88 -5.3244 2.00000
89 -5.3078 2.00000
90 -5.2890 2.00000
91 -5.2208 2.00000
92 -5.1576 2.00000
93 -5.0872 2.00000
94 -5.0696 2.00000
95 -4.9789 2.00000
96 -4.9530 2.00000
97 -4.9286 2.00000
98 -4.9111 2.00000
99 -4.8836 2.00000
100 -4.8727 2.00000
101 -4.8460 2.00000
102 -4.8180 2.00000
103 -4.7420 2.00000
104 -4.7199 2.00000
105 -4.6477 2.00000
106 -4.6384 2.00000
107 -4.5887 2.00000
108 -4.5402 2.00000
109 -4.4031 2.00000
110 -4.3249 2.00000
111 -4.1422 2.00000
112 -4.1094 2.00000
113 -4.0994 2.00000
114 -4.0962 2.00000
115 -4.0911 2.00000
116 -4.0629 2.00000
117 -3.9999 2.00000
118 -3.9387 2.00000
119 -3.9079 2.00000
120 -3.8774 2.00000
121 -3.8536 2.00000
122 -3.8354 2.00000
123 -3.8210 2.00000
124 -3.8113 2.00000
125 -3.7816 2.00000
126 -3.7543 2.00000
127 -3.7469 2.00000
128 -3.7171 2.00000
129 -3.6403 2.00000
130 -3.6259 2.00000
131 -3.5848 2.00000
132 -3.5277 2.00000
133 -3.4139 2.00000
134 -3.4110 2.00000
135 -3.3551 2.00000
136 -3.2908 2.00000
137 -3.0996 2.00000
138 -3.0592 2.00000
139 -3.0382 2.00000
140 -3.0251 2.00000
141 -2.7159 2.00000
142 -2.7119 2.00000
143 -2.6498 2.00000
144 -2.6443 2.00000
145 -2.5797 2.00000
146 -2.3185 2.00000
147 -2.2879 2.00000
148 -2.2578 2.00000
149 -2.2247 2.00000
150 -2.2185 2.00000
151 -2.1970 2.00000
152 -2.1915 2.00000
153 -2.1822 2.00000
154 -2.1501 2.00000
155 -1.9641 2.00000
156 -1.7112 2.00000
157 -1.6775 2.00000
158 -1.6198 2.00000
159 -1.5991 2.00000
160 -1.5216 2.00000
161 -1.4997 2.00000
162 -1.4934 2.00000
163 -1.4627 2.00000
164 -0.5288 0.45569
165 1.3719 -0.00000
166 1.3756 -0.00000
167 1.3852 -0.00000
168 1.3884 -0.00000
169 1.4627 -0.00000
170 1.4758 -0.00000
171 1.4883 -0.00000
172 1.4967 -0.00000
173 1.5502 -0.00000
174 1.5568 -0.00000
175 1.6122 -0.00000
176 1.6164 -0.00000
177 1.9947 -0.00000
178 1.9992 -0.00000
179 2.0090 -0.00000
180 2.0156 -0.00000
181 2.3581 -0.00000
182 2.3586 -0.00000
183 2.3735 -0.00000
184 2.3852 -0.00000
185 2.8857 -0.00000
186 2.8919 -0.00000
187 2.9223 -0.00000
188 2.9414 -0.00000
189 3.0003 -0.00000
190 3.0095 -0.00000
191 3.0604 -0.00000
192 3.0956 -0.00000
193 3.3632 -0.00000
194 3.3680 -0.00000
195 3.3752 -0.00000
196 3.3821 -0.00000
197 3.5322 -0.00000
198 3.5470 -0.00000
199 3.5643 -0.00000
200 3.5876 -0.00000
201 3.9844 -0.00000
202 3.9909 -0.00000
203 4.0159 -0.00000
204 4.0217 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.165 26.743 0.001 0.001 0.000 0.003 0.002 0.000
26.743 37.322 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.291 -0.000 -0.000 8.002 -0.001 -0.000
0.001 0.002 -0.000 4.291 -0.000 -0.001 8.002 -0.000
0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.002
0.003 0.004 8.002 -0.001 -0.000 14.932 -0.001 -0.000
0.002 0.003 -0.001 8.002 -0.000 -0.001 14.932 -0.000
0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.932
total augmentation occupancy for first ion, spin component: 1
5.544 -2.071 -0.002 0.020 -0.002 0.004 -0.005 0.001
-2.071 0.887 -0.015 -0.028 0.001 0.002 0.006 -0.001
-0.002 -0.015 2.985 0.004 0.008 -0.667 0.003 -0.003
0.020 -0.028 0.004 2.900 0.005 0.003 -0.650 -0.001
-0.002 0.001 0.008 0.005 2.875 -0.003 -0.001 -0.638
0.004 0.002 -0.667 0.003 -0.003 0.158 -0.002 0.001
-0.005 0.006 0.003 -0.650 -0.001 -0.002 0.154 0.000
0.001 -0.001 -0.003 -0.001 -0.638 0.001 0.000 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28019.66331-33415.98461 27454.93589 50.74817 -42.76911 -134.00228
Hartree 32446.80635-27149.67588 31472.60417 51.54227 -58.55904 -84.55254
E(xc) -1328.02305 -1329.62671 -1327.45176 0.09565 -0.00245 -0.19809
Local -64715.03632 56289.04196-63157.22895 -118.83408 108.61678 196.77360
n-local 896.42752 907.30160 908.75684 -2.94377 2.43840 0.40313
augment -26.28551 -17.84324 -26.11118 1.82578 -1.43952 5.06975
Kinetic 4557.26742 4554.75899 4507.84975 16.35419 -8.68385 15.65141
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6236264 -17.4712437 -22.0886016 -1.2117997 -0.3987880 -0.8550137
in kB -3.5220807 -13.3088456 -16.8261512 -0.9230971 -0.3037797 -0.6513128
external PRESSURE = -11.2190258 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.276E+00 0.140E+03 0.267E+01 0.254E+00 -.140E+03 -.312E+01 0.245E-01 0.528E+00 0.447E+00 0.115E-03 0.688E-03 0.230E-02
-.151E+00 0.804E+02 -.251E+01 0.147E+00 -.807E+02 0.218E+01 0.714E-02 0.248E+00 0.334E+00 -.491E-03 -.174E-01 0.261E-02
-.243E+00 0.140E+03 -.245E+01 0.210E+00 -.140E+03 0.291E+01 0.327E-01 0.500E+00 -.453E+00 -.238E-03 0.368E-03 -.252E-02
0.293E+00 0.857E+02 -.115E+01 -.309E+00 -.853E+02 0.106E+01 0.207E-01 -.425E+00 0.684E-01 -.223E-03 -.219E-01 0.582E-02
-.663E+00 -.343E+02 0.506E+02 0.150E+01 0.347E+02 -.526E+02 -.842E+00 -.389E+00 0.199E+01 -.237E-02 0.107E-01 0.913E-02
0.103E+02 -.416E+02 -.336E+02 -.106E+02 0.406E+02 0.354E+02 0.278E+00 0.101E+01 -.183E+01 0.145E-02 0.157E-01 -.685E-02
-.137E+01 0.264E+02 0.816E+00 0.132E+01 -.258E+02 -.150E+01 0.801E-01 -.580E+00 0.658E+00 -.101E-03 -.187E-01 -.625E-02
-.278E+01 0.208E+03 0.517E+02 0.279E+01 -.207E+03 -.533E+02 -.804E-02 -.109E+01 0.155E+01 -.103E-02 -.182E-01 0.216E-01
0.176E+01 0.260E+02 -.117E+01 -.161E+01 -.254E+02 0.181E+01 -.134E+00 -.552E+00 -.621E+00 -.125E-02 -.190E-01 0.548E-02
-.285E+01 0.209E+03 -.502E+02 0.285E+01 -.208E+03 0.517E+02 0.269E-02 -.132E+01 -.152E+01 -.876E-03 -.172E-01 -.194E-01
-.807E+01 -.348E+03 0.203E+02 0.121E+02 0.348E+03 -.185E+02 -.376E+01 0.920E+00 -.198E+01 -.219E-01 -.512E-01 -.197E-01
-.361E+00 0.139E+03 0.314E+01 0.334E+00 -.139E+03 -.343E+01 0.268E-01 0.250E+00 0.282E+00 0.222E-04 0.246E-02 0.395E-02
-.498E+00 0.856E+02 0.124E+01 0.494E+00 -.851E+02 -.115E+01 -.995E-04 -.446E+00 -.739E-01 0.107E-03 -.214E-01 -.581E-02
-.191E+00 0.138E+03 -.344E+01 0.174E+00 -.138E+03 0.369E+01 0.190E-01 0.326E+00 -.253E+00 -.126E-03 0.240E-02 -.372E-02
0.106E+00 0.796E+02 0.255E+01 -.112E+00 -.798E+02 -.219E+01 0.903E-02 0.300E+00 -.356E+00 -.186E-03 -.171E-01 -.246E-02
-.428E+01 -.402E+02 0.346E+02 0.417E+01 0.393E+02 -.363E+02 0.177E+00 0.924E+00 0.175E+01 0.654E-03 0.175E-01 0.889E-02
0.885E+01 -.300E+02 -.432E+02 -.915E+01 0.303E+02 0.457E+02 0.343E+00 -.116E+00 -.260E+01 0.102E-02 0.630E-02 -.587E-02
-.704E+00 0.223E+02 0.159E+01 0.856E+00 -.215E+02 -.193E+01 -.146E+00 -.749E+00 0.365E+00 -.151E-02 -.194E-01 0.116E-02
-.280E+01 0.210E+03 0.504E+02 0.280E+01 -.209E+03 -.519E+02 -.228E-02 -.135E+01 0.152E+01 -.675E-03 -.169E-01 0.191E-01
0.136E+01 0.210E+02 -.196E+01 -.150E+01 -.203E+02 0.223E+01 0.149E+00 -.608E+00 -.257E+00 0.142E-02 -.185E-01 -.134E-03
-.282E+01 0.208E+03 -.519E+02 0.281E+01 -.207E+03 0.536E+02 0.680E-02 -.111E+01 -.159E+01 -.104E-02 -.195E-01 -.226E-01
-.115E+00 0.140E+03 0.266E+01 0.107E+00 -.140E+03 -.312E+01 0.887E-02 0.513E+00 0.458E+00 0.653E-04 0.332E-03 0.225E-02
0.254E+00 0.814E+02 -.239E+01 -.241E+00 -.817E+02 0.204E+01 -.201E-01 0.324E+00 0.370E+00 0.336E-03 -.162E-01 0.331E-02
-.276E+00 0.140E+03 -.242E+01 0.243E+00 -.140E+03 0.288E+01 0.318E-01 0.488E+00 -.458E+00 0.526E-03 0.543E-03 -.248E-02
-.224E+00 0.861E+02 -.107E+01 0.245E+00 -.856E+02 0.994E+00 -.279E-01 -.438E+00 0.607E-01 0.288E-03 -.215E-01 0.608E-02
0.253E+01 -.466E+01 0.520E+02 -.218E+01 0.402E+01 -.547E+02 -.361E+00 0.223E+00 0.249E+01 0.461E-03 0.556E-02 0.805E-02
-.722E+01 -.434E+02 -.368E+02 0.701E+01 0.424E+02 0.386E+02 0.196E+00 0.101E+01 -.180E+01 0.151E-02 0.168E-01 -.776E-02
0.978E+00 0.286E+02 0.706E+00 -.103E+01 -.277E+02 -.155E+01 0.345E-01 -.833E+00 0.829E+00 0.149E-03 -.185E-01 -.676E-02
-.282E+01 0.208E+03 0.516E+02 0.281E+01 -.207E+03 -.532E+02 0.110E-01 -.110E+01 0.156E+01 -.707E-03 -.202E-01 0.231E-01
-.758E+00 0.271E+02 -.213E+01 0.851E+00 -.264E+02 0.283E+01 -.916E-01 -.669E+00 -.719E+00 0.117E-02 -.184E-01 0.644E-02
-.281E+01 0.209E+03 -.502E+02 0.281E+01 -.208E+03 0.517E+02 0.148E-02 -.132E+01 -.150E+01 -.689E-03 -.157E-01 -.179E-01
-.181E+00 0.139E+03 0.318E+01 0.161E+00 -.139E+03 -.345E+01 0.260E-01 0.294E+00 0.256E+00 0.134E-03 0.251E-02 0.384E-02
0.383E+00 0.859E+02 0.131E+01 -.378E+00 -.854E+02 -.119E+01 -.571E-02 -.433E+00 -.110E+00 -.266E-05 -.218E-01 -.652E-02
-.237E+00 0.138E+03 -.338E+01 0.226E+00 -.139E+03 0.364E+01 0.143E-01 0.336E+00 -.246E+00 0.257E-03 0.269E-02 -.360E-02
-.140E+00 0.808E+02 0.248E+01 0.161E+00 -.811E+02 -.211E+01 -.249E-01 0.296E+00 -.376E+00 0.197E-03 -.166E-01 -.317E-02
0.130E+02 -.372E+02 0.343E+02 -.131E+02 0.362E+02 -.360E+02 0.719E-01 0.107E+01 0.177E+01 0.655E-03 0.159E-01 0.623E-02
-.534E+01 -.309E+01 -.473E+02 0.529E+01 0.252E+01 0.501E+02 0.604E-01 0.370E+00 -.275E+01 -.480E-03 0.177E-02 -.410E-02
0.170E+01 0.270E+02 0.877E+00 -.168E+01 -.264E+02 -.106E+01 -.289E-01 -.574E+00 0.187E+00 0.629E-03 -.186E-01 0.788E-03
-.282E+01 0.210E+03 0.503E+02 0.282E+01 -.209E+03 -.518E+02 0.976E-03 -.136E+01 0.152E+01 -.696E-03 -.167E-01 0.186E-01
-.208E+01 0.260E+02 -.210E+00 0.200E+01 -.254E+02 0.410E+00 0.692E-01 -.591E+00 -.221E+00 -.796E-03 -.189E-01 -.499E-03
-.279E+01 0.208E+03 -.520E+02 0.279E+01 -.207E+03 0.536E+02 0.444E-03 -.110E+01 -.157E+01 -.104E-02 -.198E-01 -.231E-01
0.786E+01 -.349E+03 -.241E+02 -.116E+02 0.349E+03 0.223E+02 0.400E+01 0.502E+00 0.180E+01 0.227E-01 -.437E-01 0.218E-01
-.187E+02 -.196E+03 0.190E+02 0.244E+02 0.189E+03 -.191E+01 -.581E+01 0.619E+01 -.169E+02 -.620E-02 -.268E-02 0.154E-01
-.435E+00 -.449E+03 -.617E+01 0.226E+02 0.470E+03 0.128E+02 -.222E+02 -.212E+02 -.654E+01 0.124E-01 0.355E-01 -.265E-01
0.259E+02 0.618E+03 0.504E+02 -.495E+02 -.639E+03 -.566E+02 0.236E+02 0.209E+02 0.623E+01 -.152E-01 -.873E-02 0.266E-02
0.262E+02 0.620E+03 -.502E+02 -.500E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.649E+01 -.146E-01 -.937E-02 -.220E-02
-.188E+01 -.432E+03 0.118E+02 0.247E+02 0.453E+03 -.183E+02 -.228E+02 -.206E+02 0.648E+01 0.128E-01 0.308E-01 0.211E-01
-.286E+02 -.341E+03 -.730E+02 0.635E+02 0.343E+03 0.627E+02 -.337E+02 -.282E+01 0.107E+02 0.522E-02 0.122E-01 -.146E-01
0.262E+02 0.621E+03 0.505E+02 -.500E+02 -.641E+03 -.569E+02 0.238E+02 0.209E+02 0.644E+01 -.136E-01 -.851E-02 0.237E-02
0.259E+02 0.616E+03 -.506E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.206E+02 -.602E+01 -.159E-01 -.971E-02 -.178E-02
0.393E+02 -.327E+03 0.530E+02 -.694E+02 0.329E+03 -.345E+02 0.300E+02 -.206E+01 -.186E+02 -.501E-02 0.192E-01 0.229E-01
-.468E+02 -.441E+03 -.216E+02 0.689E+02 0.462E+03 0.277E+02 -.221E+02 -.210E+02 -.601E+01 0.168E-01 0.339E-01 -.236E-01
0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.208E+02 0.616E+01 -.180E-01 -.856E-02 0.366E-02
0.261E+02 0.620E+03 -.501E+02 -.499E+02 -.641E+03 0.566E+02 0.238E+02 0.209E+02 -.650E+01 -.143E-01 -.717E-02 -.302E-02
-.465E+02 -.449E+03 0.684E+01 0.692E+02 0.470E+03 -.134E+02 -.227E+02 -.207E+02 0.649E+01 0.165E-01 0.356E-01 0.219E-01
0.559E+00 -.202E+03 -.133E+02 -.309E+01 0.196E+03 -.436E+01 0.256E+01 0.576E+01 0.177E+02 0.575E-02 -.435E-02 -.129E-01
0.261E+02 0.620E+03 0.506E+02 -.498E+02 -.641E+03 -.571E+02 0.238E+02 0.209E+02 0.644E+01 -.152E-01 -.871E-02 0.245E-02
0.260E+02 0.616E+03 -.506E+02 -.496E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.602E+01 -.155E-01 -.835E-02 -.254E-02
0.401E+02 -.853E+02 0.312E+02 -.452E+02 0.862E+02 -.357E+02 0.510E+01 -.868E+00 0.450E+01 0.451E-02 -.134E-02 0.230E-02
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.526E+01 0.810E+00 -.466E+01 -.131E-01 0.380E-02 -.981E-02
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.852E+00 0.469E+01 -.126E-01 0.335E-02 0.976E-02
0.419E+02 -.850E+02 -.288E+02 -.470E+02 0.861E+02 0.333E+02 0.511E+01 -.104E+01 -.445E+01 0.558E-02 -.183E-02 -.380E-02
0.501E+02 -.120E+03 -.107E+02 -.582E+02 0.127E+03 0.932E+01 0.674E+01 -.619E+01 0.124E+01 0.566E-02 -.948E-02 0.108E-02
-.415E+02 0.109E+03 -.310E+02 0.468E+02 -.110E+03 0.357E+02 -.528E+01 0.840E+00 -.470E+01 -.121E-01 0.331E-02 -.949E-02
-.412E+02 0.108E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.834E+00 0.465E+01 -.138E-01 0.387E-02 0.108E-01
-.392E+02 -.115E+03 0.200E+02 0.451E+02 0.120E+03 -.199E+02 -.586E+01 -.559E+01 -.800E-01 -.900E-02 -.126E-01 0.372E-03
0.375E+02 -.820E+02 0.297E+02 -.427E+02 0.829E+02 -.340E+02 0.512E+01 -.922E+00 0.439E+01 0.694E-02 -.182E-02 0.428E-02
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.814E+00 -.467E+01 -.143E-01 0.397E-02 -.112E-01
-.415E+02 0.109E+03 0.311E+02 0.468E+02 -.110E+03 -.358E+02 -.529E+01 0.848E+00 0.470E+01 -.110E-01 0.326E-02 0.845E-02
0.349E+02 -.846E+02 -.332E+02 -.400E+02 0.856E+02 0.377E+02 0.508E+01 -.948E+00 -.445E+01 0.700E-02 -.186E-02 -.456E-02
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.847E+00 -.469E+01 -.122E-01 0.328E-02 -.952E-02
-.411E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.819E+00 0.465E+01 -.147E-01 0.388E-02 0.113E-01
0.124E+02 -.139E+03 -.123E+02 -.128E+02 0.146E+03 0.125E+02 0.322E+00 -.678E+01 -.215E+00 -.342E-02 0.814E-02 0.386E-02
0.134E+02 -.477E+03 -.168E+02 -.136E+02 0.473E+03 0.170E+02 0.785E-01 0.332E+01 -.213E+00 -.519E-02 -.182E-01 0.751E-02
-.204E+03 -.749E+03 -.587E+02 0.245E+03 0.763E+03 0.520E+02 -.409E+02 -.133E+02 0.671E+01 0.962E-02 -.522E-01 0.126E-01
-.381E+02 -.765E+03 0.331E+03 0.479E+02 0.783E+03 -.373E+03 -.984E+01 -.179E+02 0.429E+02 -.110E-01 -.561E-01 -.912E-02
0.488E+02 -.781E+03 -.327E+03 -.589E+02 0.799E+03 0.370E+03 0.102E+02 -.178E+02 -.430E+02 0.836E-02 -.467E-01 0.133E-01
0.196E+03 -.745E+03 0.518E+02 -.236E+03 0.758E+03 -.445E+02 0.403E+02 -.127E+02 -.741E+01 -.377E-02 -.544E-01 -.649E-02
0.162E+03 -.770E+03 -.195E+03 -.170E+03 0.778E+03 0.206E+03 0.893E+01 -.886E+01 -.104E+02 -.554E-01 0.282E-01 0.732E-01
-.194E+03 -.705E+03 0.244E+03 0.204E+03 0.705E+03 -.255E+03 -.102E+02 0.977E-01 0.118E+02 0.328E-01 -.168E-01 -.379E-01
-----------------------------------------------------------------------------------------------
-.709E+02 0.890E-01 0.612E+01 0.853E-13 0.148E-11 -.284E-13 0.711E+02 0.455E+00 -.620E+01 -.178E+00 -.558E+00 0.717E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49900 7.77231 0.68514 0.002727 -0.001776 -0.002217
6.50130 9.75283 4.81892 0.003223 0.001612 0.010777
0.75083 7.77120 2.09185 -0.000015 -0.002415 0.002601
0.75259 9.70061 3.44581 0.003975 0.008204 -0.012074
6.54986 13.70207 4.71963 -0.011135 0.024252 0.022213
0.79375 13.60724 3.34148 0.013930 0.044331 -0.009109
6.50527 11.60375 0.70733 0.031607 0.041567 -0.030885
6.47194 5.80171 4.79035 0.000723 0.002333 0.001991
0.76119 11.60585 2.09042 0.011224 0.017501 0.019351
0.72416 5.78419 3.40468 0.002509 0.001874 -0.003689
2.58516 16.63880 5.68453 0.250188 0.366452 -0.179868
6.50079 7.78780 6.11690 -0.000476 -0.000108 -0.005780
6.50716 9.70862 10.17605 -0.003642 -0.004387 0.009886
0.75316 7.79454 7.51557 0.002901 0.001514 -0.002788
0.76034 9.76978 8.80227 0.003739 0.025850 -0.001139
6.50266 13.59943 10.28212 0.068634 0.061531 0.009743
0.75575 13.70779 8.92097 0.047917 0.161798 -0.123990
6.51305 11.75033 6.09490 0.004214 0.011214 0.029146
6.47240 5.78245 10.21583 0.001100 0.002782 0.003801
0.75740 11.76395 7.50999 0.006263 0.050910 0.008960
0.72511 5.80348 8.83223 0.002765 -0.001589 0.002541
2.66656 7.77165 0.68563 0.000415 0.000734 -0.001731
2.67214 9.74647 4.81421 -0.006378 0.036681 0.023271
4.58287 7.77135 2.09027 -0.001020 -0.007840 0.001021
4.58906 9.69959 3.44411 -0.006343 -0.001519 -0.009481
2.72072 13.67663 4.70526 -0.008753 -0.414647 -0.244841
4.63988 13.61766 3.34066 -0.004486 0.018812 -0.018757
2.68116 11.60220 0.71619 -0.019171 0.007062 -0.020647
2.64085 5.79766 4.78932 0.000993 0.005702 0.001558
4.59825 11.61034 2.09850 0.002791 0.013130 -0.007037
4.55634 5.78459 3.40322 0.003874 0.002323 -0.002506
2.66776 7.78274 6.11678 0.006688 0.016776 -0.009887
2.67443 9.70969 10.18016 -0.000456 -0.001657 0.007546
4.58429 7.79149 7.51356 0.003703 0.006077 0.007166
4.59055 9.76481 8.80425 -0.003329 0.011762 -0.011650
2.66798 13.59061 10.29590 -0.020333 0.048763 0.051717
4.57368 13.66847 8.92636 0.003872 -0.199415 0.111855
2.67795 11.73963 6.10389 -0.013554 0.042890 0.007699
2.64001 5.78191 10.21686 0.004371 0.000651 0.004235
4.59731 11.75349 7.50585 -0.011457 -0.023718 -0.021919
4.55605 5.80173 8.83284 0.003723 0.004533 -0.002873
4.61184 16.67752 8.04187 0.259218 0.129539 0.090781
2.77405 15.03601 5.61904 -0.125107 -0.197252 0.179934
0.85563 14.93231 2.29967 -0.003435 -0.017340 0.036325
2.55676 4.50075 5.86702 -0.008594 -0.007867 -0.008406
0.63917 4.47562 2.34076 -0.005034 -0.008976 0.007913
2.77183 14.90935 0.50208 -0.001459 -0.032968 -0.032931
0.91231 15.14587 8.09384 1.271688 -1.395795 0.338010
2.55542 4.47495 0.44540 -0.005654 -0.006887 -0.010277
0.64116 4.51367 7.74608 -0.009206 -0.011703 0.009260
6.49501 15.07359 5.65207 -0.031891 -0.090927 -0.037922
4.70443 14.92570 2.28358 0.004463 -0.011869 0.023153
6.38758 4.50652 5.86996 -0.007532 -0.009633 -0.008374
4.47249 4.47563 2.33969 -0.006057 -0.007568 0.009774
6.60677 14.92500 0.48245 0.001156 -0.021160 -0.051037
4.53805 15.05618 8.04641 0.032159 -0.098412 0.002950
6.38841 4.47625 0.44509 -0.005624 -0.008682 -0.009605
4.47182 4.51142 7.74737 -0.008078 -0.010633 0.008690
0.09097 15.02532 1.64542 -0.004570 -0.016645 0.007717
7.14855 4.42342 6.52206 0.010096 0.002619 0.005803
1.39830 4.38745 1.68901 0.007901 0.003167 -0.006192
2.00542 15.02654 1.14944 0.008580 -0.003381 -0.002148
0.20330 15.75917 7.97858 -1.367561 1.076884 -0.137945
7.14668 4.38958 1.09832 0.008513 0.003316 0.004410
1.40282 4.42706 7.09554 0.012844 0.000167 -0.009584
7.22317 15.72856 5.64150 -0.012638 0.029037 -0.033851
3.93066 15.02648 1.63941 -0.005417 -0.011360 0.022273
3.31685 4.41724 6.51981 0.012245 0.004606 0.006698
5.23095 4.38796 1.68700 0.007727 0.004805 -0.004048
5.84138 15.03018 1.13460 -0.030077 0.014673 0.029738
3.31444 4.38744 1.09744 0.008693 0.004177 0.005624
5.23340 4.42685 7.09617 0.011102 0.001439 -0.007308
3.49737 18.33318 6.93187 -0.022925 0.067376 0.011302
3.55081 17.29626 6.89525 -0.115204 0.043903 -0.014814
6.17435 17.06162 7.81795 -0.374415 -0.062831 0.049438
2.89626 17.21455 4.21792 -0.125977 -0.011674 0.315541
4.28379 17.24867 9.50218 0.080290 -0.067337 -0.134857
1.01427 16.95939 5.91438 0.061219 -0.038127 -0.156408
3.31918 20.06910 7.15457 0.047843 0.055104 -0.056430
4.37373 19.73271 5.92318 0.053197 0.327669 -0.057404
-----------------------------------------------------------------------------------
total drift: -0.017545 -0.014327 -0.013702
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2902998325 eV
energy without entropy= -444.2711793261 energy(sigma->0) = -444.28392633
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.925 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.162 1.791
6 0.709 0.926 0.150 1.786
7 0.726 0.938 0.059 1.723
8 0.706 0.916 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.956 0.485 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.922 0.060 1.706
16 0.710 0.927 0.150 1.787
17 0.704 0.917 0.159 1.780
18 0.726 0.919 0.055 1.701
19 0.706 0.918 0.149 1.773
20 0.726 0.915 0.055 1.696
21 0.706 0.916 0.148 1.771
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.923 0.171 1.798
27 0.710 0.926 0.151 1.787
28 0.726 0.941 0.059 1.726
29 0.706 0.916 0.148 1.770
30 0.726 0.940 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.929 0.151 1.790
37 0.703 0.923 0.170 1.797
38 0.725 0.918 0.055 1.698
39 0.706 0.918 0.148 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.916 0.148 1.770
42 0.627 0.953 0.482 2.063
43 1.236 2.986 0.005 4.227
44 1.247 2.933 0.009 4.189
45 1.247 2.929 0.009 4.185
46 1.247 2.929 0.009 4.185
47 1.247 2.934 0.009 4.190
48 1.244 2.958 0.011 4.212
49 1.247 2.929 0.009 4.185
50 1.246 2.930 0.009 4.185
51 1.244 2.939 0.010 4.194
52 1.247 2.934 0.009 4.190
53 1.247 2.930 0.009 4.185
54 1.247 2.929 0.009 4.185
55 1.247 2.932 0.009 4.188
56 1.236 2.981 0.005 4.222
57 1.247 2.929 0.009 4.185
58 1.246 2.930 0.009 4.185
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 0.158 0.007 0.001 0.165
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.150
74 0.961 2.274 0.008 3.243
75 1.472 3.749 0.005 5.226
76 1.474 3.746 0.006 5.226
77 1.474 3.748 0.006 5.228
78 1.472 3.754 0.005 5.231
79 1.503 3.554 0.003 5.061
80 1.504 3.551 0.003 5.059
--------------------------------------------------
tot 61.83 110.39 5.00 177.22
total amount of memory used by VASP MPI-rank0 810210. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9195. 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): 823.984
User time (sec): 821.833
System time (sec): 2.152
Elapsed time (sec): 824.088
Maximum memory used (kb): 1595824.
Average memory used (kb): N/A
Minor page faults: 187383
Major page faults: 0
Voluntary context switches: 9075