./iterations/neb0_image09_iter67_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 23:11:05
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 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 23 2.35 2 2.35 3 2.36
5 0.862 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.39
6 0.105 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.660 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.691- 38 2.38 18 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.541 0.435- 43 1.61 6 2.38 38 2.38 27 2.38
27 0.609 0.541 0.310- 52 1.67 30 2.38 26 2.38 5 2.39
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.197- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 40 2.38 26 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.68
43 0.341 0.592 0.524- 26 1.61 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.605 0.779- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.114 0.625 0.700- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.947 0.623 0.529- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.433 0.754 0.656- 79 0.98
74 0.439 0.689 0.648- 42 1.68 11 1.73
75 0.782 0.682 0.718- 42 1.60
76 0.265 0.684 0.394- 11 1.62
77 0.548 0.679 0.887- 42 1.60
78 0.140 0.661 0.584- 11 1.79
79 0.437 0.793 0.659- 73 0.98
80 0.554 0.660 0.452- 11 1.69
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)
0.849708030 0.307886170 0.062670270
0.850151830 0.385239140 0.444537930
0.099651020 0.307602930 0.192795310
0.100024100 0.383585780 0.318264790
0.861524410 0.542386590 0.439345420
0.105025930 0.537976090 0.304729470
0.849496890 0.458861570 0.065683750
0.845884880 0.229878690 0.442305360
0.100121240 0.458668390 0.193025770
0.095705040 0.229126400 0.313724120
0.353854570 0.659558000 0.517330120
0.850097980 0.308119270 0.565190580
0.850184410 0.384432110 0.938313160
0.100108480 0.309556470 0.694432120
0.100812840 0.388269460 0.812230230
0.851922100 0.537788140 0.951218370
0.103436900 0.543595240 0.820938910
0.851207500 0.464299020 0.560804930
0.846063280 0.229205190 0.942599290
0.101350130 0.466955380 0.690717320
0.096322350 0.230444290 0.814893500
0.349511780 0.307838550 0.062723090
0.350067680 0.385439590 0.444318160
0.599535150 0.308052640 0.192705550
0.600235540 0.384021780 0.318510930
0.354142220 0.541374630 0.435303540
0.609487760 0.541116750 0.310103530
0.353317560 0.458645430 0.068423550
0.345596370 0.229868590 0.442120360
0.603372530 0.460467400 0.197483120
0.595788770 0.229538660 0.313877600
0.349214810 0.308225050 0.564460150
0.350574930 0.384589910 0.939450810
0.599248140 0.308716090 0.693533580
0.599943850 0.386863700 0.812236000
0.353484650 0.536951060 0.953782140
0.600102510 0.541661720 0.819356560
0.351360480 0.464304790 0.560680940
0.346239240 0.229177800 0.942764680
0.600915520 0.465135150 0.691089950
0.595990510 0.229934290 0.814599910
0.587120530 0.663046630 0.746129570
0.341427280 0.592336780 0.524268880
0.112728370 0.589628330 0.208338230
0.334867960 0.178370810 0.540525240
0.084635690 0.177409870 0.215948940
0.363942610 0.589201850 0.047171600
0.111211790 0.604508310 0.778876570
0.334853400 0.177684770 0.041101210
0.084960530 0.179873940 0.713958300
0.875361360 0.590596850 0.538882000
0.617416270 0.591139500 0.209426770
0.834679940 0.178409820 0.540787650
0.585011380 0.177890900 0.215859920
0.861141630 0.590084330 0.044696430
0.592043540 0.597237610 0.744968350
0.834884980 0.177677570 0.040871440
0.584898890 0.179092570 0.714402920
0.012056780 0.594175270 0.148992790
0.933806770 0.175213410 0.601048920
0.183629740 0.173830810 0.155824090
0.263330710 0.594238650 0.106777690
0.114102930 0.625482300 0.700338780
0.933898530 0.173990900 0.100951410
0.184524320 0.175998270 0.654242370
0.947137680 0.622740860 0.528785710
0.514664110 0.595663440 0.152020010
0.434047350 0.174802820 0.600562320
0.683998190 0.174302910 0.155712400
0.761674230 0.594762180 0.105906030
0.433880000 0.174140310 0.101219290
0.684212250 0.175486730 0.654386190
0.433238150 0.754166850 0.656194490
0.439433460 0.688704060 0.648161690
0.782101010 0.681639330 0.717874520
0.265140350 0.683802950 0.394024830
0.547805190 0.678603200 0.886574060
0.139850230 0.660754740 0.584432060
0.437090530 0.792769170 0.659215440
0.554450120 0.659616820 0.451517420
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)
0.84970803 0.30788617 0.06267027
0.85015183 0.38523914 0.44453793
0.09965102 0.30760293 0.19279531
0.10002410 0.38358578 0.31826479
0.86152441 0.54238659 0.43934542
0.10502593 0.53797609 0.30472947
0.84949689 0.45886157 0.06568375
0.84588488 0.22987869 0.44230536
0.10012124 0.45866839 0.19302577
0.09570504 0.22912640 0.31372412
0.35385457 0.65955800 0.51733012
0.85009798 0.30811927 0.56519058
0.85018441 0.38443211 0.93831316
0.10010848 0.30955647 0.69443212
0.10081284 0.38826946 0.81223023
0.85192210 0.53778814 0.95121837
0.10343690 0.54359524 0.82093891
0.85120750 0.46429902 0.56080493
0.84606328 0.22920519 0.94259929
0.10135013 0.46695538 0.69071732
0.09632235 0.23044429 0.81489350
0.34951178 0.30783855 0.06272309
0.35006768 0.38543959 0.44431816
0.59953515 0.30805264 0.19270555
0.60023554 0.38402178 0.31851093
0.35414222 0.54137463 0.43530354
0.60948776 0.54111675 0.31010353
0.35331756 0.45864543 0.06842355
0.34559637 0.22986859 0.44212036
0.60337253 0.46046740 0.19748312
0.59578877 0.22953866 0.31387760
0.34921481 0.30822505 0.56446015
0.35057493 0.38458991 0.93945081
0.59924814 0.30871609 0.69353358
0.59994385 0.38686370 0.81223600
0.35348465 0.53695106 0.95378214
0.60010251 0.54166172 0.81935656
0.35136048 0.46430479 0.56068094
0.34623924 0.22917780 0.94276468
0.60091552 0.46513515 0.69108995
0.59599051 0.22993429 0.81459991
0.58712053 0.66304663 0.74612957
0.34142728 0.59233678 0.52426888
0.11272837 0.58962833 0.20833823
0.33486796 0.17837081 0.54052524
0.08463569 0.17740987 0.21594894
0.36394261 0.58920185 0.04717160
0.11121179 0.60450831 0.77887657
0.33485340 0.17768477 0.04110121
0.08496053 0.17987394 0.71395830
0.87536136 0.59059685 0.53888200
0.61741627 0.59113950 0.20942677
0.83467994 0.17840982 0.54078765
0.58501138 0.17789090 0.21585992
0.86114163 0.59008433 0.04469643
0.59204354 0.59723761 0.74496835
0.83488498 0.17767757 0.04087144
0.58489889 0.17909257 0.71440292
0.01205678 0.59417527 0.14899279
0.93380677 0.17521341 0.60104892
0.18362974 0.17383081 0.15582409
0.26333071 0.59423865 0.10677769
0.11410293 0.62548230 0.70033878
0.93389853 0.17399090 0.10095141
0.18452432 0.17599827 0.65424237
0.94713768 0.62274086 0.52878571
0.51466411 0.59566344 0.15202001
0.43404735 0.17480282 0.60056232
0.68399819 0.17430291 0.15571240
0.76167423 0.59476218 0.10590603
0.43388000 0.17414031 0.10121929
0.68421225 0.17548673 0.65438619
0.43323815 0.75416685 0.65619449
0.43943346 0.68870406 0.64816169
0.78210101 0.68163933 0.71787452
0.26514035 0.68380295 0.39402483
0.54780519 0.67860320 0.88657406
0.13985023 0.66075474 0.58443206
0.43709053 0.79276917 0.65921544
0.55445012 0.65961682 0.45151742
position of ions in cartesian coordinates (Angst):
6.51139760 7.79758672 0.67917401
6.51479849 9.75664351 4.81757313
0.76363573 7.79041333 2.08937290
0.76649468 9.71477018 3.44911828
6.60194771 13.73659126 4.76130055
0.80482420 13.62489005 3.30243250
6.50977962 11.62121989 0.71183188
6.48210042 5.82195368 4.79337819
0.76723907 11.61632738 2.09187046
0.73339729 5.80290103 3.39990986
2.71162296 16.70409782 5.60644102
6.51438583 7.80349026 6.12511727
6.51504815 9.73620450 10.16874368
0.76714129 7.83988907 7.52574144
0.77253887 9.83339000 8.80235018
6.52836424 13.62012999 10.30860079
0.79264731 13.76720177 8.89672841
6.52288819 11.75892984 6.07758884
6.48346752 5.80489648 10.21519358
0.77665618 11.82620534 7.48548318
0.73812780 5.83627818 8.83121273
2.67834372 7.79638069 0.67974643
2.68260364 9.76172014 4.81519142
4.59429781 7.80180277 2.08840015
4.59966497 9.72581240 3.45178576
2.71382725 13.71096215 4.71749764
4.67056565 13.70443103 3.36067258
2.70750779 11.61574589 0.74152380
2.64833954 5.82169788 4.79137329
4.62370403 11.66188947 2.14017592
4.56558892 5.81334201 3.40157316
2.67606801 7.80616926 6.11720141
2.68649075 9.74020098 10.18107269
4.59209842 7.81860544 7.51600373
4.59742972 9.79778744 8.80241271
2.70878822 13.59892994 10.33638503
4.59864554 13.71823305 8.87958007
2.69251049 11.75907597 6.07624512
2.65326592 5.80420280 10.21698596
4.60487572 11.78010584 7.48952147
4.56713488 5.82336182 8.82803102
4.49916333 16.79245156 8.08600014
2.61639139 15.00163976 5.68163816
0.86384877 14.93304501 2.25781557
2.56612666 4.51745481 5.85781256
0.64857176 4.49311785 2.34029481
2.78892861 14.92224389 0.51121089
0.85222707 15.30989836 8.44088790
2.56601509 4.50008002 0.44542450
0.65106104 4.55552338 7.73735173
6.70798164 14.95757394 5.84000434
4.73132262 14.97131720 2.26961236
6.39623585 4.51844278 5.86065637
4.48300071 4.50530051 2.33933008
6.59901442 14.94459376 0.48438683
4.53688885 15.12575916 8.07341570
6.39780709 4.49989767 0.44293442
4.48213868 4.53573425 7.74217019
0.09239231 15.04820172 1.61467360
7.15585466 4.43748986 6.51372342
1.40717306 4.40247386 1.68870618
2.01792956 15.04980690 1.15717759
0.87438216 15.84108983 7.58975345
7.15655783 4.40652833 1.09403668
1.41402832 4.45736739 7.09019467
7.25801076 15.77165957 5.73058822
3.94392254 15.08589141 1.64748037
3.32614825 4.42709118 6.50845001
5.24154653 4.41443036 1.68749576
5.83678579 15.06306592 1.14773118
3.32486583 4.41031232 1.09693976
5.24318689 4.44441202 7.09175328
3.31994727 19.10018048 7.11135030
3.36742255 17.44225676 7.02429676
5.99331825 17.26333400 7.77979282
2.03179702 17.31813027 4.27014953
4.19788595 17.18644036 9.60803360
1.07168630 16.73440670 6.33364219
3.34946844 20.07783055 7.14408912
4.24880671 16.70558751 4.89321168
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2353
Maximum index for augmentation-charges 4211 (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) : 0.2096462E+04 (-0.1161091E+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 = 24068.53752403
-Hartree energ DENC = -38243.26477521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21278496
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00466521
eigenvalues EBANDS = -539.11596489
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.46158699 eV
energy without entropy = 2096.45692178 energy(sigma->0) = 2096.46003192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2235970E+04 (-0.2143701E+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 = 24068.53752403
-Hartree energ DENC = -38243.26477521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21278496
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02070508
eigenvalues EBANDS = -2775.10228470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.50869295 eV
energy without entropy = -139.52939803 energy(sigma->0) = -139.51559465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3266663E+03 (-0.3231883E+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 = 24068.53752403
-Hartree energ DENC = -38243.26477521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21278496
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01461148
eigenvalues EBANDS = -3101.73331162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.17503643 eV
energy without entropy = -466.16042496 energy(sigma->0) = -466.17016594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1304055E+02 (-0.1298458E+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 = 24068.53752403
-Hartree energ DENC = -38243.26477521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21278496
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01640911
eigenvalues EBANDS = -3114.77206094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.21558339 eV
energy without entropy = -479.19917427 energy(sigma->0) = -479.21011368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4869185E+00 (-0.4866667E+00)
number of electron 325.9999854 magnetization
augmentation part 12.2044932 magnetization
Broyden mixing:
rms(total) = 0.42713E+01 rms(broyden)= 0.42680E+01
rms(prec ) = 0.44542E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38243.26477521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.21278496
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01648936
eigenvalues EBANDS = -3115.25889922
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.70250191 eV
energy without entropy = -479.68601256 energy(sigma->0) = -479.69700546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3262715E+02 (-0.1431919E+02)
number of electron 325.9999868 magnetization
augmentation part 9.4440401 magnetization
Broyden mixing:
rms(total) = 0.27117E+01 rms(broyden)= 0.27098E+01
rms(prec ) = 0.27731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38648.60940800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43972059
PAW double counting = 19897.61792238 -19228.62957947
entropy T*S EENTRO = 0.01642984
eigenvalues EBANDS = -2697.32983951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.07535593 eV
energy without entropy = -447.09178577 energy(sigma->0) = -447.08083254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2078248E+01 (-0.7685754E+01)
number of electron 325.9999886 magnetization
augmentation part 9.1024961 magnetization
Broyden mixing:
rms(total) = 0.13665E+01 rms(broyden)= 0.13647E+01
rms(prec ) = 0.14333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
1.1954 0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38704.46766718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44738521
PAW double counting = 26866.61825733 -26197.66308582
entropy T*S EENTRO = -0.01563559
eigenvalues EBANDS = -2647.49225623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.15360405 eV
energy without entropy = -449.13796846 energy(sigma->0) = -449.14839218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.2966446E+01 (-0.8101830E+00)
number of electron 325.9999875 magnetization
augmentation part 9.1123590 magnetization
Broyden mixing:
rms(total) = 0.80762E+00 rms(broyden)= 0.80621E+00
rms(prec ) = 0.85005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
1.5188 1.1273 0.5568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38712.49017568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99221493
PAW double counting = 30792.97053029 -30123.59469935
entropy T*S EENTRO = -0.03344795
eigenvalues EBANDS = -2639.45097882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.18715835 eV
energy without entropy = -446.15371040 energy(sigma->0) = -446.17600903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5190503E+00 (-0.1138481E+01)
number of electron 325.9999882 magnetization
augmentation part 9.4058345 magnetization
Broyden mixing:
rms(total) = 0.45383E+00 rms(broyden)= 0.45137E+00
rms(prec ) = 0.52742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.1673 0.9649 0.9649 0.4739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38733.55183951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.88649151
PAW double counting = 33287.24550517 -32617.78192827
entropy T*S EENTRO = -0.00889117
eigenvalues EBANDS = -2620.91494462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.70620865 eV
energy without entropy = -446.69731749 energy(sigma->0) = -446.70324493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.6194675E+00 (-0.5391164E-01)
number of electron 325.9999874 magnetization
augmentation part 9.1703741 magnetization
Broyden mixing:
rms(total) = 0.44549E+00 rms(broyden)= 0.44299E+00
rms(prec ) = 0.49675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
2.2149 1.0945 1.0945 0.8007 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.82127510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47657700
PAW double counting = 34915.40548521 -34246.18550951
entropy T*S EENTRO = -0.03604203
eigenvalues EBANDS = -2598.34537493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08674113 eV
energy without entropy = -446.05069910 energy(sigma->0) = -446.07472712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1649151E+00 (-0.4160124E+00)
number of electron 325.9999883 magnetization
augmentation part 9.3145186 magnetization
Broyden mixing:
rms(total) = 0.40704E+00 rms(broyden)= 0.40410E+00
rms(prec ) = 0.47281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
2.3333 1.4553 0.9439 0.9439 0.6210 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38763.44588921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83074888
PAW double counting = 34915.85074145 -34246.55964818
entropy T*S EENTRO = 0.00320236
eigenvalues EBANDS = -2593.35020973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25165620 eV
energy without entropy = -446.25485856 energy(sigma->0) = -446.25272365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2578896E+00 (-0.7973889E-01)
number of electron 325.9999877 magnetization
augmentation part 9.1645359 magnetization
Broyden mixing:
rms(total) = 0.19849E+00 rms(broyden)= 0.19566E+00
rms(prec ) = 0.22091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
2.3825 2.3825 0.9919 0.9919 0.9435 0.5742 0.3283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38762.37904854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08681221
PAW double counting = 34973.00009536 -34303.65407273
entropy T*S EENTRO = -0.06856087
eigenvalues EBANDS = -2594.39839023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99376656 eV
energy without entropy = -445.92520569 energy(sigma->0) = -445.97091294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1778208E-01 (-0.6162152E-01)
number of electron 325.9999881 magnetization
augmentation part 9.2890904 magnetization
Broyden mixing:
rms(total) = 0.21925E+00 rms(broyden)= 0.21803E+00
rms(prec ) = 0.25628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
2.4216 2.4216 0.9525 0.9525 0.8555 0.8555 0.5206 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38758.63851345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85259750
PAW double counting = 34665.90455198 -33996.39943582
entropy T*S EENTRO = -0.05346702
eigenvalues EBANDS = -2598.09668007
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01154865 eV
energy without entropy = -445.95808162 energy(sigma->0) = -445.99372630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3184690E-01 (-0.1329783E-01)
number of electron 325.9999878 magnetization
augmentation part 9.2356941 magnetization
Broyden mixing:
rms(total) = 0.26941E-01 rms(broyden)= 0.23531E-01
rms(prec ) = 0.27341E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
2.3864 2.3864 1.3610 0.9567 0.9567 0.7621 0.7621 0.4857 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38758.50554433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94754437
PAW double counting = 34652.30146910 -33982.80328317
entropy T*S EENTRO = -0.07931192
eigenvalues EBANDS = -2598.25997403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97970175 eV
energy without entropy = -445.90038983 energy(sigma->0) = -445.95326444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5921671E-02 (-0.1104865E-02)
number of electron 325.9999878 magnetization
augmentation part 9.2162711 magnetization
Broyden mixing:
rms(total) = 0.53334E-01 rms(broyden)= 0.53041E-01
rms(prec ) = 0.61007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
2.8281 2.4885 1.3092 0.9185 0.9185 0.9130 0.9130 0.6677 0.5039 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38759.41896854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04649911
PAW double counting = 34672.13041757 -34002.64751263
entropy T*S EENTRO = -0.07950154
eigenvalues EBANDS = -2597.43595564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98562342 eV
energy without entropy = -445.90612188 energy(sigma->0) = -445.95912291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5538687E-03 (-0.1119753E-02)
number of electron 325.9999879 magnetization
augmentation part 9.2363058 magnetization
Broyden mixing:
rms(total) = 0.20518E-01 rms(broyden)= 0.20118E-01
rms(prec ) = 0.24857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
2.9059 2.3536 2.0100 0.8987 0.8987 1.0025 1.0025 0.7224 0.7224 0.5035
0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38758.54178868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01791210
PAW double counting = 34610.46455752 -33940.95029074
entropy T*S EENTRO = -0.07929591
eigenvalues EBANDS = -2598.31666981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98617729 eV
energy without entropy = -445.90688138 energy(sigma->0) = -445.95974532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2145512E-02 (-0.2530538E-03)
number of electron 325.9999878 magnetization
augmentation part 9.2300819 magnetization
Broyden mixing:
rms(total) = 0.56072E-02 rms(broyden)= 0.55097E-02
rms(prec ) = 0.82091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
3.4849 2.4069 2.4069 1.1110 0.9159 0.9159 0.9894 0.9894 0.8095 0.6767
0.5055 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38758.52875453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04954626
PAW double counting = 34612.97359023 -33943.47062402
entropy T*S EENTRO = -0.07980606
eigenvalues EBANDS = -2598.35167292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98832280 eV
energy without entropy = -445.90851674 energy(sigma->0) = -445.96172078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3871523E-02 (-0.2490529E-03)
number of electron 325.9999879 magnetization
augmentation part 9.2354039 magnetization
Broyden mixing:
rms(total) = 0.19616E-01 rms(broyden)= 0.19560E-01
rms(prec ) = 0.23035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
3.6174 2.4839 2.4839 1.5102 0.9127 0.9127 0.9953 0.9953 0.8016 0.8016
0.6562 0.5062 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.99109034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04981718
PAW double counting = 34607.04533539 -33937.54485186
entropy T*S EENTRO = -0.07923090
eigenvalues EBANDS = -2598.89157204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99219433 eV
energy without entropy = -445.91296343 energy(sigma->0) = -445.96578403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1242391E-02 (-0.2376969E-03)
number of electron 325.9999878 magnetization
augmentation part 9.2288998 magnetization
Broyden mixing:
rms(total) = 0.93535E-02 rms(broyden)= 0.91627E-02
rms(prec ) = 0.10640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3021
3.8483 2.6766 2.4010 1.7523 0.9131 0.9131 0.9969 0.9969 0.8179 0.8179
0.3182 0.7125 0.5089 0.5553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.64964277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04499739
PAW double counting = 34610.91643213 -33941.41627098
entropy T*S EENTRO = -0.07989451
eigenvalues EBANDS = -2599.22845622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99343672 eV
energy without entropy = -445.91354221 energy(sigma->0) = -445.96680521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.9306458E-03 (-0.2299894E-04)
number of electron 325.9999878 magnetization
augmentation part 9.2314634 magnetization
Broyden mixing:
rms(total) = 0.20326E-02 rms(broyden)= 0.20153E-02
rms(prec ) = 0.24972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
4.4930 2.9094 2.4300 1.9112 0.9380 0.9380 1.0046 1.0046 1.0503 1.0503
0.3182 0.7352 0.7352 0.5065 0.6170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.44191033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03674993
PAW double counting = 34611.64390963 -33942.14145541
entropy T*S EENTRO = -0.07973324
eigenvalues EBANDS = -2599.43132617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99436736 eV
energy without entropy = -445.91463413 energy(sigma->0) = -445.96778962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.8180002E-03 (-0.2002586E-04)
number of electron 325.9999878 magnetization
augmentation part 9.2291893 magnetization
Broyden mixing:
rms(total) = 0.90371E-02 rms(broyden)= 0.90157E-02
rms(prec ) = 0.10502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
5.4861 3.1433 2.2538 2.2538 1.2943 0.9182 0.9182 0.9707 0.9707 0.9009
0.9009 0.3182 0.7242 0.7242 0.5069 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.29268015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03944810
PAW double counting = 34614.99844439 -33945.49562054
entropy T*S EENTRO = -0.07984192
eigenvalues EBANDS = -2599.58433347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99518536 eV
energy without entropy = -445.91534344 energy(sigma->0) = -445.96857139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3287760E-03 (-0.6170399E-04)
number of electron 325.9999878 magnetization
augmentation part 9.2340287 magnetization
Broyden mixing:
rms(total) = 0.10504E-01 rms(broyden)= 0.10420E-01
rms(prec ) = 0.12026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
5.9377 3.0267 2.3337 2.2890 1.4342 0.9120 0.9120 0.9155 0.9155 0.8965
0.8965 0.3182 0.7966 0.6847 0.6847 0.5137 0.5137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.27165121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03669374
PAW double counting = 34615.50062457 -33945.99754197
entropy T*S EENTRO = -0.07954854
eigenvalues EBANDS = -2599.60348897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99551414 eV
energy without entropy = -445.91596559 energy(sigma->0) = -445.96899796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.4170656E-04 (-0.1506566E-04)
number of electron 325.9999878 magnetization
augmentation part 9.2318031 magnetization
Broyden mixing:
rms(total) = 0.24614E-02 rms(broyden)= 0.24349E-02
rms(prec ) = 0.27542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
6.3844 3.1267 2.4056 1.9200 1.9200 1.1192 1.1192 0.9026 0.9026 0.9956
0.9956 0.3182 0.7857 0.7857 0.7086 0.7086 0.5124 0.5124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.24103155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03846700
PAW double counting = 34615.81193616 -33946.30945154
entropy T*S EENTRO = -0.07973487
eigenvalues EBANDS = -2599.63513929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99555585 eV
energy without entropy = -445.91582098 energy(sigma->0) = -445.96897756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1367579E-03 (-0.3342370E-05)
number of electron 325.9999878 magnetization
augmentation part 9.2311309 magnetization
Broyden mixing:
rms(total) = 0.99437E-03 rms(broyden)= 0.97861E-03
rms(prec ) = 0.10947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
6.8259 3.1543 2.4890 2.4536 1.2895 1.2895 0.9560 0.9560 1.0761 0.9344
0.9344 0.9649 0.9649 0.3182 0.8437 0.7611 0.6586 0.5082 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.22572959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03893646
PAW double counting = 34615.87014676 -33946.36885827
entropy T*S EENTRO = -0.07974770
eigenvalues EBANDS = -2599.64983850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99569260 eV
energy without entropy = -445.91594491 energy(sigma->0) = -445.96911004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.9711812E-04 (-0.4816177E-05)
number of electron 325.9999878 magnetization
augmentation part 9.2298446 magnetization
Broyden mixing:
rms(total) = 0.50097E-02 rms(broyden)= 0.49887E-02
rms(prec ) = 0.57903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
7.0718 3.3291 2.4773 2.4773 1.9896 1.0505 1.0505 1.2309 0.9135 0.9135
0.3182 0.9333 0.9333 0.8954 0.8954 0.7985 0.7985 0.6629 0.5049 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.17786798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03857063
PAW double counting = 34615.26505821 -33945.76300517
entropy T*S EENTRO = -0.07982484
eigenvalues EBANDS = -2599.69811881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99578972 eV
energy without entropy = -445.91596488 energy(sigma->0) = -445.96918144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2935084E-04 (-0.3237820E-05)
number of electron 325.9999878 magnetization
augmentation part 9.2310867 magnetization
Broyden mixing:
rms(total) = 0.50942E-03 rms(broyden)= 0.43152E-03
rms(prec ) = 0.48276E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
7.3421 3.1981 2.6619 2.6619 1.7749 1.5263 1.1314 1.1314 0.9387 0.9387
0.9769 0.9769 0.3182 0.8906 0.8906 0.7982 0.7982 0.7590 0.6597 0.5038
0.5038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.17414610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03787375
PAW double counting = 34614.39133463 -33944.88886224
entropy T*S EENTRO = -0.07975419
eigenvalues EBANDS = -2599.70166316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99581907 eV
energy without entropy = -445.91606489 energy(sigma->0) = -445.96923434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2419050E-04 (-0.5658078E-06)
number of electron 325.9999878 magnetization
augmentation part 9.2313666 magnetization
Broyden mixing:
rms(total) = 0.57549E-03 rms(broyden)= 0.56512E-03
rms(prec ) = 0.64259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
7.4952 3.4504 2.6451 2.5144 1.8045 1.8045 1.1777 1.1777 1.0406 1.0406
0.9259 0.9259 0.3182 0.9397 0.9397 0.8552 0.8157 0.8157 0.7237 0.6684
0.5043 0.5043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.16729449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03783343
PAW double counting = 34614.06068026 -33944.55791154
entropy T*S EENTRO = -0.07974789
eigenvalues EBANDS = -2599.70880127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99584326 eV
energy without entropy = -445.91609537 energy(sigma->0) = -445.96926063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1435069E-04 (-0.1507615E-06)
number of electron 325.9999878 magnetization
augmentation part 9.2312878 magnetization
Broyden mixing:
rms(total) = 0.33761E-03 rms(broyden)= 0.33749E-03
rms(prec ) = 0.38883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
7.6906 3.7194 3.1149 2.4088 1.9192 1.9192 1.1946 1.1946 0.9996 0.9996
0.9287 0.9287 1.0129 1.0129 0.3182 1.0093 0.8037 0.8037 0.8193 0.7140
0.6701 0.5043 0.5043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.16068338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03788514
PAW double counting = 34614.39379626 -33944.89130912
entropy T*S EENTRO = -0.07975063
eigenvalues EBANDS = -2599.71519413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99585761 eV
energy without entropy = -445.91610698 energy(sigma->0) = -445.96927407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1284726E-04 (-0.1414270E-06)
number of electron 325.9999878 magnetization
augmentation part 9.2311715 magnetization
Broyden mixing:
rms(total) = 0.15092E-03 rms(broyden)= 0.14837E-03
rms(prec ) = 0.16289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
7.7396 4.0286 3.0111 2.3386 2.3386 1.1401 1.1401 1.4698 1.0699 1.0699
1.1702 0.9224 0.9224 0.9666 0.9666 0.9380 0.9380 0.3182 0.7862 0.7862
0.7070 0.6721 0.5043 0.5043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.15476341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03810074
PAW double counting = 34614.34980294 -33944.84747553
entropy T*S EENTRO = -0.07975883
eigenvalues EBANDS = -2599.72117460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99587046 eV
energy without entropy = -445.91611163 energy(sigma->0) = -445.96928418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3265530E-05 (-0.2688716E-07)
number of electron 325.9999878 magnetization
augmentation part 9.2311715 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24068.53752403
-Hartree energ DENC = -38757.15164951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03811468
PAW double counting = 34614.39227742 -33944.88991112
entropy T*S EENTRO = -0.07975590
eigenvalues EBANDS = -2599.72434752
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99587373 eV
energy without entropy = -445.91611782 energy(sigma->0) = -445.96928843
--------------------------------------------------------------------------------------------------------
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 -89.9481 2 -89.9522 3 -89.9414 4 -89.9351 5 -90.0878
6 -90.1184 7 -89.8277 8 -90.2898 9 -89.8213 10 -90.2810
11 -89.7437 12 -89.9096 13 -89.9484 14 -89.9371 15 -90.0277
16 -90.2519 17 -90.1891 18 -89.9325 19 -90.2758 20 -89.9871
21 -90.2909 22 -89.9445 23 -89.9585 24 -89.9463 25 -89.9246
26 -90.0179 27 -90.1753 28 -89.8184 29 -90.2907 30 -89.8447
31 -90.2847 32 -89.9121 33 -89.9546 34 -89.9232 35 -89.9989
36 -90.2150 37 -90.3168 38 -89.9260 39 -90.2735 40 -89.9891
41 -90.2879 42 -90.0004 43 -76.0770 44 -76.8690 45 -77.0612
46 -77.0615 47 -76.8192 48 -76.2212 49 -77.0622 50 -77.0690
51 -76.3869 52 -76.8568 53 -77.0530 54 -77.0618 55 -76.8486
56 -76.5381 57 -77.0651 58 -77.0577 59 -40.0393 60 -40.3686
61 -40.3963 62 -39.9506 63 -39.2646 64 -40.3969 65 -40.3710
66 -39.8921 67 -40.0257 68 -40.3810 69 -40.3942 70 -39.9184
71 -40.3951 72 -40.3651 73 -37.4954 74 -67.8260 75 -80.1905
76 -79.4392 77 -80.2337 78 -79.5764 79 -77.7695 80 -79.1013
E-fermi : -0.9667 XC(G=0): -5.5322 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6377 2.00000
2 -24.1325 2.00000
3 -23.9895 2.00000
4 -23.2778 2.00000
5 -22.8894 2.00000
6 -22.0190 2.00000
7 -21.8002 2.00000
8 -21.7569 2.00000
9 -21.6999 2.00000
10 -21.2716 2.00000
11 -21.2698 2.00000
12 -21.2683 2.00000
13 -21.2635 2.00000
14 -21.1169 2.00000
15 -21.0627 2.00000
16 -20.8325 2.00000
17 -20.7723 2.00000
18 -20.6328 2.00000
19 -20.5458 2.00000
20 -20.4930 2.00000
21 -20.3250 2.00000
22 -20.0664 2.00000
23 -14.8088 2.00000
24 -12.4524 2.00000
25 -11.7565 2.00000
26 -11.4469 2.00000
27 -11.3813 2.00000
28 -11.0095 2.00000
29 -10.9551 2.00000
30 -10.8278 2.00000
31 -10.6388 2.00000
32 -10.4980 2.00000
33 -10.4870 2.00000
34 -10.3751 2.00000
35 -10.3685 2.00000
36 -10.2327 2.00000
37 -10.1896 2.00000
38 -10.1421 2.00000
39 -10.1216 2.00000
40 -10.0768 2.00000
41 -9.7526 2.00000
42 -9.7348 2.00000
43 -9.6926 2.00000
44 -9.6345 2.00000
45 -9.5689 2.00000
46 -9.3655 2.00000
47 -9.2823 2.00000
48 -9.2503 2.00000
49 -9.1088 2.00000
50 -8.9136 2.00000
51 -8.9033 2.00000
52 -8.7538 2.00000
53 -8.7009 2.00000
54 -8.5539 2.00000
55 -8.3633 2.00000
56 -8.1641 2.00000
57 -7.9379 2.00000
58 -7.9066 2.00000
59 -7.8217 2.00000
60 -7.7783 2.00000
61 -7.7294 2.00000
62 -7.6352 2.00000
63 -7.4794 2.00000
64 -7.2886 2.00000
65 -7.1958 2.00000
66 -7.0883 2.00000
67 -7.0352 2.00000
68 -6.9959 2.00000
69 -6.9335 2.00000
70 -6.9220 2.00000
71 -6.8431 2.00000
72 -6.6969 2.00000
73 -6.5812 2.00000
74 -6.5189 2.00000
75 -6.3564 2.00000
76 -6.3425 2.00000
77 -6.2781 2.00000
78 -6.2131 2.00000
79 -6.0728 2.00000
80 -5.9203 2.00000
81 -5.8920 2.00000
82 -5.8806 2.00000
83 -5.8034 2.00000
84 -5.7834 2.00000
85 -5.6635 2.00000
86 -5.6049 2.00000
87 -5.5525 2.00000
88 -5.5113 2.00000
89 -5.4831 2.00000
90 -5.1926 2.00000
91 -5.1329 2.00000
92 -5.0925 2.00000
93 -5.0871 2.00000
94 -5.0804 2.00000
95 -5.0479 2.00000
96 -4.9497 2.00000
97 -4.9194 2.00000
98 -4.8486 2.00000
99 -4.8187 2.00000
100 -4.7992 2.00000
101 -4.7873 2.00000
102 -4.7294 2.00000
103 -4.7284 2.00000
104 -4.6759 2.00000
105 -4.6729 2.00000
106 -4.6178 2.00000
107 -4.5593 2.00000
108 -4.5196 2.00000
109 -4.5085 2.00000
110 -4.4781 2.00000
111 -4.4461 2.00000
112 -4.3095 2.00000
113 -4.2765 2.00000
114 -4.2103 2.00000
115 -4.2056 2.00000
116 -4.1931 2.00000
117 -4.1247 2.00000
118 -4.1112 2.00000
119 -4.0612 2.00000
120 -3.9842 2.00000
121 -3.9398 2.00000
122 -3.8695 2.00000
123 -3.8322 2.00000
124 -3.7955 2.00000
125 -3.7408 2.00000
126 -3.6854 2.00000
127 -3.6208 2.00000
128 -3.6058 2.00000
129 -3.5773 2.00000
130 -3.5751 2.00000
131 -3.5343 2.00000
132 -3.4787 2.00000
133 -3.3511 2.00000
134 -3.2948 2.00000
135 -3.2451 2.00000
136 -3.2146 2.00000
137 -2.9094 2.00000
138 -2.6946 2.00000
139 -2.6834 2.00000
140 -2.6241 2.00000
141 -2.5168 2.00000
142 -2.4383 2.00000
143 -2.4252 2.00000
144 -2.3910 2.00000
145 -2.3851 2.00000
146 -2.3291 2.00000
147 -2.3183 2.00000
148 -2.3037 2.00000
149 -2.2738 2.00000
150 -2.1640 2.00000
151 -2.0865 2.00000
152 -2.0561 2.00000
153 -2.0414 2.00000
154 -1.9847 2.00000
155 -1.9507 2.00000
156 -1.9175 2.00000
157 -1.8606 2.00000
158 -1.7345 2.00000
159 -1.6548 2.00001
160 -1.5314 2.00048
161 -1.0927 1.86602
162 -1.0089 1.34811
163 -0.9913 1.20622
164 -0.6665 -0.05519
165 0.2181 -0.00000
166 0.5437 -0.00000
167 0.5486 -0.00000
168 0.6100 -0.00000
169 0.6107 -0.00000
170 0.6180 -0.00000
171 0.8006 -0.00000
172 0.8336 -0.00000
173 0.8783 -0.00000
174 0.8908 -0.00000
175 0.9833 -0.00000
176 1.0846 -0.00000
177 1.1384 -0.00000
178 1.2729 -0.00000
179 1.5251 -0.00000
180 1.5308 -0.00000
181 1.6222 -0.00000
182 1.6383 -0.00000
183 1.9699 -0.00000
184 1.9839 -0.00000
185 2.0404 -0.00000
186 2.1235 -0.00000
187 2.1798 -0.00000
188 2.2234 -0.00000
189 2.3101 -0.00000
190 2.3426 -0.00000
191 2.3712 -0.00000
192 2.3904 -0.00000
193 2.4427 -0.00000
194 2.4831 -0.00000
195 2.5330 -0.00000
196 2.7026 -0.00000
197 2.7150 -0.00000
198 2.7562 -0.00000
199 2.9068 -0.00000
200 2.9852 -0.00000
201 3.0744 -0.00000
202 3.0920 -0.00000
203 3.0992 -0.00000
204 3.1361 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6369 2.00000
2 -24.1316 2.00000
3 -23.9891 2.00000
4 -23.2786 2.00000
5 -22.8877 2.00000
6 -22.0180 2.00000
7 -21.6443 2.00000
8 -21.6410 2.00000
9 -21.6108 2.00000
10 -21.6082 2.00000
11 -21.5318 2.00000
12 -21.5095 2.00000
13 -20.9528 2.00000
14 -20.9505 2.00000
15 -20.9139 2.00000
16 -20.9103 2.00000
17 -20.6781 2.00000
18 -20.6712 2.00000
19 -20.6296 2.00000
20 -20.5249 2.00000
21 -20.3277 2.00000
22 -20.0665 2.00000
23 -14.8078 2.00000
24 -11.9207 2.00000
25 -11.9200 2.00000
26 -11.2775 2.00000
27 -11.2650 2.00000
28 -11.0345 2.00000
29 -11.0293 2.00000
30 -10.9147 2.00000
31 -10.9145 2.00000
32 -10.7259 2.00000
33 -10.7089 2.00000
34 -10.5961 2.00000
35 -10.5634 2.00000
36 -10.3872 2.00000
37 -10.3800 2.00000
38 -10.3448 2.00000
39 -10.3364 2.00000
40 -9.7903 2.00000
41 -9.7657 2.00000
42 -9.6530 2.00000
43 -9.6440 2.00000
44 -9.5936 2.00000
45 -9.4876 2.00000
46 -9.4819 2.00000
47 -9.4311 2.00000
48 -9.3659 2.00000
49 -9.2602 2.00000
50 -8.7559 2.00000
51 -8.7161 2.00000
52 -8.5855 2.00000
53 -8.5563 2.00000
54 -8.5356 2.00000
55 -8.4490 2.00000
56 -8.2746 2.00000
57 -8.1193 2.00000
58 -7.7146 2.00000
59 -7.6544 2.00000
60 -7.6300 2.00000
61 -7.6109 2.00000
62 -7.5269 2.00000
63 -7.4201 2.00000
64 -7.2634 2.00000
65 -7.0189 2.00000
66 -6.9554 2.00000
67 -6.8335 2.00000
68 -6.7694 2.00000
69 -6.7347 2.00000
70 -6.5588 2.00000
71 -6.5131 2.00000
72 -6.4116 2.00000
73 -6.2523 2.00000
74 -6.1652 2.00000
75 -6.1235 2.00000
76 -6.0375 2.00000
77 -6.0313 2.00000
78 -5.9987 2.00000
79 -5.8680 2.00000
80 -5.8463 2.00000
81 -5.8436 2.00000
82 -5.7093 2.00000
83 -5.6492 2.00000
84 -5.5495 2.00000
85 -5.5463 2.00000
86 -5.4650 2.00000
87 -5.4605 2.00000
88 -5.4325 2.00000
89 -5.3636 2.00000
90 -5.3134 2.00000
91 -5.2977 2.00000
92 -5.2515 2.00000
93 -5.1853 2.00000
94 -5.1346 2.00000
95 -5.1125 2.00000
96 -5.0621 2.00000
97 -5.0243 2.00000
98 -5.0155 2.00000
99 -4.9748 2.00000
100 -4.9568 2.00000
101 -4.8477 2.00000
102 -4.8092 2.00000
103 -4.7662 2.00000
104 -4.7374 2.00000
105 -4.6337 2.00000
106 -4.6096 2.00000
107 -4.5931 2.00000
108 -4.5730 2.00000
109 -4.5243 2.00000
110 -4.4750 2.00000
111 -4.4364 2.00000
112 -4.4059 2.00000
113 -4.3747 2.00000
114 -4.3171 2.00000
115 -4.2696 2.00000
116 -4.2204 2.00000
117 -4.1922 2.00000
118 -4.1400 2.00000
119 -4.1152 2.00000
120 -4.0467 2.00000
121 -4.0138 2.00000
122 -3.9908 2.00000
123 -3.9454 2.00000
124 -3.9182 2.00000
125 -3.8824 2.00000
126 -3.8349 2.00000
127 -3.7759 2.00000
128 -3.7438 2.00000
129 -3.6975 2.00000
130 -3.6056 2.00000
131 -3.4474 2.00000
132 -3.4217 2.00000
133 -3.3800 2.00000
134 -3.3697 2.00000
135 -3.3139 2.00000
136 -3.2956 2.00000
137 -3.2394 2.00000
138 -3.1791 2.00000
139 -3.1398 2.00000
140 -3.1145 2.00000
141 -3.0658 2.00000
142 -2.9975 2.00000
143 -2.9651 2.00000
144 -2.8814 2.00000
145 -2.6437 2.00000
146 -2.5502 2.00000
147 -2.4250 2.00000
148 -2.4215 2.00000
149 -2.3104 2.00000
150 -2.2963 2.00000
151 -2.2282 2.00000
152 -2.2215 2.00000
153 -2.1309 2.00000
154 -2.1201 2.00000
155 -2.0042 2.00000
156 -1.9798 2.00000
157 -1.9578 2.00000
158 -1.9477 2.00000
159 -1.8988 2.00000
160 -1.8680 2.00000
161 -1.8085 2.00000
162 -1.7397 2.00000
163 -1.6526 2.00001
164 -0.9988 1.26734
165 0.2993 -0.00000
166 0.3139 -0.00000
167 0.7539 -0.00000
168 0.7619 -0.00000
169 1.4266 -0.00000
170 1.4764 -0.00000
171 1.5343 -0.00000
172 1.5490 -0.00000
173 1.5613 -0.00000
174 1.5805 -0.00000
175 1.6906 -0.00000
176 1.7027 -0.00000
177 1.8722 -0.00000
178 1.9020 -0.00000
179 2.1125 -0.00000
180 2.1405 -0.00000
181 2.1498 -0.00000
182 2.1680 -0.00000
183 2.2687 -0.00000
184 2.2759 -0.00000
185 2.2848 -0.00000
186 2.3112 -0.00000
187 2.3336 -0.00000
188 2.3543 -0.00000
189 2.4966 -0.00000
190 2.5234 -0.00000
191 2.5457 -0.00000
192 2.5739 -0.00000
193 2.7144 -0.00000
194 2.7524 -0.00000
195 3.2148 -0.00000
196 3.2280 -0.00000
197 3.3180 -0.00000
198 3.3487 -0.00000
199 3.3958 -0.00000
200 3.4054 -0.00000
201 3.4582 -0.00000
202 3.4625 -0.00000
203 3.5405 -0.00000
204 3.5814 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6373 2.00000
2 -24.1320 2.00000
3 -23.9891 2.00000
4 -23.2774 2.00000
5 -22.8888 2.00000
6 -22.0185 2.00000
7 -21.7831 2.00000
8 -21.7748 2.00000
9 -21.6997 2.00000
10 -21.2708 2.00000
11 -21.2700 2.00000
12 -21.2684 2.00000
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14 -21.1169 2.00000
15 -21.0627 2.00000
16 -20.8093 2.00000
17 -20.7937 2.00000
18 -20.6369 2.00000
19 -20.5390 2.00000
20 -20.4939 2.00000
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22 -20.0665 2.00000
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25 -12.1694 2.00000
26 -11.5517 2.00000
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33 -10.3999 2.00000
34 -10.3183 2.00000
35 -10.2432 2.00000
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105 -4.6476 2.00000
106 -4.6062 2.00000
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117 -4.0751 2.00000
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120 -3.9090 2.00000
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124 -3.6786 2.00000
125 -3.6286 2.00000
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128 -3.5178 2.00000
129 -3.5076 2.00000
130 -3.4956 2.00000
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133 -3.2780 2.00000
134 -3.2219 2.00000
135 -3.2124 2.00000
136 -3.0587 2.00000
137 -3.0302 2.00000
138 -2.9452 2.00000
139 -2.9059 2.00000
140 -2.8256 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30245.54012-36028.95931 29851.89080 62.14814 43.80267 1.62642
Hartree 34655.98658-29653.42918 33754.54581 15.51724 59.83329 14.63799
E(xc) -1328.14092 -1329.75034 -1327.48565 0.29740 -0.20196 -0.25372
Local -69159.84950 61416.51041-67828.37728 -75.20303 -112.26869 -24.06846
n-local 888.48155 908.10642 908.34544 -1.14956 0.44486 4.18039
augment -22.28433 -20.90271 -24.07685 -0.29511 0.46292 0.82701
Kinetic 4567.93016 4544.71057 4503.01047 -2.29626 8.06724 2.24396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7796767 -19.1574800 -17.5906115 -0.9811901 0.1403294 -0.8063973
in kB -5.9262247 -14.5933482 -13.3997749 -0.7474286 0.1068969 -0.6142789
external PRESSURE = -11.3064493 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
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length of vectors
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0.401E+02 -.874E+02 0.308E+02 -.452E+02 0.885E+02 -.352E+02 0.511E+01 -.103E+01 0.438E+01 0.224E-04 -.191E-03 0.146E-04
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.800E+00 -.468E+01 0.265E-04 0.127E-03 0.437E-05
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.530E+01 0.874E+00 0.470E+01 0.356E-04 0.708E-05 -.336E-04
0.403E+02 -.864E+02 -.276E+02 -.453E+02 0.875E+02 0.319E+02 0.500E+01 -.111E+01 -.430E+01 0.397E-04 -.190E-03 -.308E-04
0.855E+01 -.968E+02 0.163E+02 -.834E+01 0.101E+03 -.222E+02 -.126E+00 -.389E+01 0.580E+01 -.939E-04 -.271E-03 0.101E-03
-.417E+02 0.111E+03 -.309E+02 0.470E+02 -.112E+03 0.356E+02 -.530E+01 0.893E+00 -.470E+01 0.305E-04 0.102E-04 0.374E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.918E+00 0.463E+01 0.480E-04 0.123E-03 -.225E-04
-.209E+02 -.128E+03 0.277E+02 0.251E+02 0.135E+03 -.283E+02 -.426E+01 -.655E+01 0.631E+00 -.794E-04 -.318E-03 0.113E-04
0.390E+02 -.851E+02 0.297E+02 -.442E+02 0.861E+02 -.340E+02 0.527E+01 -.104E+01 0.428E+01 -.602E-05 -.195E-03 -.486E-05
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.870E+00 -.468E+01 0.405E-04 0.120E-03 0.153E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 0.236E-04 0.723E-05 -.303E-04
0.322E+02 -.862E+02 -.307E+02 -.370E+02 0.872E+02 0.350E+02 0.482E+01 -.103E+01 -.429E+01 0.746E-04 -.194E-03 -.544E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.867E+00 -.470E+01 0.489E-04 0.475E-05 0.520E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.871E+00 0.465E+01 0.381E-04 0.123E-03 -.221E-04
0.692E+01 -.519E+02 -.241E+01 -.718E+01 0.450E+02 0.215E+01 0.243E+00 0.697E+01 0.233E+00 -.210E-04 0.311E-03 0.187E-04
0.313E+02 -.596E+03 -.611E+02 -.371E+02 0.610E+03 0.616E+02 0.585E+01 -.138E+02 -.517E+00 0.464E-04 -.544E-03 -.156E-03
-.210E+03 -.823E+03 -.470E+02 0.254E+03 0.839E+03 0.375E+02 -.442E+02 -.154E+02 0.947E+01 0.115E-02 -.776E-03 0.230E-03
0.125E+03 -.868E+03 0.334E+03 -.143E+03 0.886E+03 -.371E+03 0.183E+02 -.181E+02 0.368E+02 -.412E-03 -.107E-02 -.325E-03
0.380E+02 -.803E+03 -.321E+03 -.473E+02 0.816E+03 0.365E+03 0.930E+01 -.131E+02 -.443E+02 0.342E-03 -.117E-02 0.743E-03
0.189E+03 -.748E+03 -.291E+02 -.211E+03 0.758E+03 0.352E+02 0.218E+02 -.976E+01 -.606E+01 -.131E-02 -.129E-02 -.341E-03
0.912E+01 -.810E+03 -.214E+02 -.782E+01 0.857E+03 0.229E+02 -.131E+01 -.469E+02 -.141E+01 -.689E-04 0.114E-02 0.109E-03
-.236E+03 -.702E+03 0.230E+03 0.269E+03 0.704E+03 -.245E+03 -.327E+02 -.290E+01 0.152E+02 0.414E-03 -.172E-02 -.113E-02
-----------------------------------------------------------------------------------------------
-.749E+02 0.723E+02 0.355E+02 -.227E-12 0.000E+00 0.568E-13 0.750E+02 -.723E+02 -.354E+02 0.902E-03 -.154E-01 -.499E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51140 7.79759 0.67917 0.001623 0.009450 0.002719
6.51480 9.75664 4.81757 -0.000574 0.004266 0.000582
0.76364 7.79041 2.08937 -0.002025 0.008270 0.000923
0.76649 9.71477 3.44912 -0.014836 -0.003608 -0.003487
6.60195 13.73659 4.76130 -0.030982 -0.014885 -0.015255
0.80482 13.62489 3.30243 0.047230 0.000604 0.004957
6.50978 11.62122 0.71183 -0.006394 0.004171 -0.006188
6.48210 5.82195 4.79338 -0.000670 -0.002982 -0.004834
0.76724 11.61633 2.09187 -0.000440 -0.012620 -0.020786
0.73340 5.80290 3.39991 -0.000186 0.004794 -0.000804
2.71162 16.70410 5.60644 -0.019139 -0.067648 0.042951
6.51439 7.80349 6.12512 -0.001063 0.002013 -0.003869
6.51505 9.73620 10.16874 -0.001503 0.005752 -0.000007
0.76714 7.83989 7.52574 -0.005922 -0.006567 -0.003365
0.77254 9.83339 8.80235 0.002528 -0.006298 0.010231
6.52836 13.62013 10.30860 0.017817 0.022481 -0.016024
0.79265 13.76720 8.89673 0.014454 0.096573 -0.056488
6.52289 11.75893 6.07759 0.004537 -0.013725 0.000034
6.48347 5.80490 10.21519 0.000337 0.005344 0.000361
0.77666 11.82621 7.48548 -0.004165 0.006365 0.010907
0.73813 5.83628 8.83121 -0.001823 0.001431 0.001892
2.67834 7.79638 0.67975 0.005742 0.003569 0.003272
2.68260 9.76172 4.81519 0.006153 -0.009895 -0.022468
4.59430 7.80180 2.08840 0.007127 0.006938 -0.002561
4.59966 9.72581 3.45179 0.019650 0.001739 -0.014859
2.71383 13.71096 4.71750 0.024643 -0.033669 -0.009727
4.67057 13.70443 3.36067 -0.042910 0.026870 0.021457
2.70751 11.61575 0.74152 0.016979 -0.019915 0.009304
2.64834 5.82170 4.79137 0.003455 -0.008771 -0.007253
4.62370 11.66189 2.14018 -0.001302 0.011145 0.013882
4.56559 5.81334 3.40157 0.004331 0.008454 -0.003408
2.67607 7.80617 6.11720 0.004433 -0.024263 0.014040
2.68649 9.74020 10.18107 0.007850 0.001521 -0.008323
4.59210 7.81861 7.51600 0.009235 0.003412 0.005160
4.59743 9.79779 8.80241 0.008809 -0.006751 0.006246
2.70879 13.59893 10.33639 -0.005883 0.012372 0.008290
4.59865 13.71823 8.87958 -0.001821 0.019694 -0.011664
2.69251 11.75908 6.07625 0.005092 0.014071 -0.008605
2.65327 5.80420 10.21699 0.002381 -0.002497 -0.002092
4.60488 11.78011 7.48952 0.016998 0.008047 0.002760
4.56713 5.82336 8.82803 0.003515 0.003129 0.001846
4.49916 16.79245 8.08600 -0.032328 0.008895 -0.003633
2.61639 15.00164 5.68164 -0.058061 -0.045463 -0.019091
0.86385 14.93305 2.25782 -0.007341 0.000891 0.005839
2.56613 4.51745 5.85781 0.000403 0.001515 0.006153
0.64857 4.49312 2.34029 0.004514 0.002138 0.001133
2.78893 14.92224 0.51121 -0.001374 0.008264 0.011951
0.85223 15.30990 8.44089 -0.026915 -0.168667 0.131939
2.56602 4.50008 0.44542 0.001795 -0.003938 0.001944
0.65106 4.55552 7.73735 0.003103 0.004662 -0.001310
6.70798 14.95757 5.84000 0.019758 0.029343 0.016446
4.73132 14.97132 2.26961 0.002434 -0.003877 0.004771
6.39624 4.51844 5.86066 0.002577 -0.000747 0.001952
4.48300 4.50530 2.33933 0.003007 0.003318 0.001768
6.59901 14.94459 0.48439 0.003008 0.007837 -0.003180
4.53689 15.12576 8.07342 0.041678 0.028197 -0.012789
6.39781 4.49990 0.44293 0.004610 0.000953 -0.001690
4.48214 4.53573 7.74217 0.002501 0.003122 -0.000557
0.09239 15.04820 1.61467 -0.003015 0.011703 -0.014129
7.15585 4.43749 6.51372 0.000219 -0.002796 -0.000579
1.40717 4.40247 1.68871 0.000378 0.000277 0.002457
2.01793 15.04981 1.15718 -0.009930 0.003443 0.005922
0.87438 15.84109 7.58975 0.085753 0.079347 -0.151726
7.15656 4.40653 1.09404 -0.000758 -0.001291 -0.001192
1.41403 4.45737 7.09019 0.000660 0.004120 0.000432
7.25801 15.77166 5.73059 -0.013189 -0.016787 0.048144
3.94392 15.08589 1.64748 0.008197 -0.002865 -0.015344
3.32615 4.42709 6.50845 0.001162 0.006728 0.001016
5.24155 4.41443 1.68750 -0.001624 -0.002461 0.003049
5.83679 15.06307 1.14773 0.010784 -0.005905 0.004516
3.32487 4.41031 1.09694 0.000124 -0.002440 0.000127
5.24319 4.44441 7.09175 0.001052 -0.000791 0.003476
3.31995 19.10018 7.11135 -0.021270 0.099965 -0.030028
3.36742 17.44226 7.02430 0.000307 0.087571 -0.062470
5.99332 17.26333 7.77979 -0.055617 -0.007071 0.017971
2.03180 17.31813 4.27015 0.047298 0.048704 0.074078
4.19789 17.18644 9.60803 -0.000465 0.008686 -0.038942
1.07169 16.73441 6.33364 0.033702 -0.045018 0.043598
3.34947 20.07783 7.14409 -0.013343 -0.052413 0.028448
4.24881 16.70559 4.89321 -0.127075 -0.145527 -0.000219
-----------------------------------------------------------------------------------
total drift: 0.040007 -0.020972 0.049991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9958737260 eV
energy without entropy= -445.9161178241 energy(sigma->0) = -445.96928843
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.056 1.704
2 0.723 0.929 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.174 1.799
6 0.714 0.918 0.153 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.888 0.452 1.937
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.057 1.703
15 0.723 0.917 0.060 1.700
16 0.719 0.903 0.153 1.775
17 0.708 0.905 0.184 1.798
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.911 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.725 0.923 0.057 1.705
25 0.723 0.933 0.062 1.719
26 0.706 0.924 0.185 1.815
27 0.715 0.902 0.152 1.769
28 0.727 0.940 0.059 1.726
29 0.707 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.710
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.707
36 0.719 0.907 0.154 1.780
37 0.707 0.904 0.177 1.788
38 0.727 0.921 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.629 0.950 0.479 2.058
43 1.244 2.953 0.006 4.203
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.938 0.009 4.194
48 1.241 2.953 0.008 4.202
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.199
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.140 0.006 0.000 0.146
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.139
74 1.008 2.077 0.006 3.091
75 1.475 3.747 0.006 5.228
76 1.473 3.750 0.005 5.229
77 1.474 3.749 0.006 5.228
78 1.471 3.739 0.003 5.213
79 1.471 3.742 0.007 5.220
80 1.475 3.731 0.004 5.210
--------------------------------------------------
tot 61.80 110.33 5.04 177.17
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 769.173
User time (sec): 767.293
System time (sec): 1.880
Elapsed time (sec): 769.284
Maximum memory used (kb): 1578396.
Average memory used (kb): N/A
Minor page faults: 178519
Major page faults: 0
Voluntary context switches: 8166