iterations/neb0_image03_iter7_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 09:26:48
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.849 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.347 0.657 0.524- 78 1.61 76 1.62 43 1.64 74 1.67
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.38
17 0.099 0.540 0.823- 48 1.59 16 2.35 36 2.37 20 2.38
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 18 2.37 15 2.38 38 2.38 17 2.38
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.539 0.434- 43 1.65 27 2.36 6 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.563- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.600 0.660 0.740- 77 1.60 75 1.61 56 1.65 74 1.68
43 0.351 0.592 0.522- 11 1.64 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.118 0.596 0.755- 63 1.05 17 1.59
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.851 0.595 0.523- 66 0.98 5 1.65
52 0.615 0.589 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.034 0.626 0.728- 48 1.05
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.524- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.732 0.642- 74 1.17
74 0.466 0.686 0.635- 73 1.17 11 1.67 42 1.68
75 0.803 0.674 0.721- 42 1.61
76 0.362 0.681 0.387- 11 1.62
77 0.556 0.681 0.876- 42 1.60
78 0.143 0.668 0.551- 11 1.61
79 0.427 0.792 0.665-
80 0.568 0.762 0.538-
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)
0.848257730 0.307026970 0.063081500
0.848665330 0.385123300 0.444572480
0.098111130 0.306962100 0.193033300
0.098492540 0.383099240 0.317943120
0.855579760 0.541212380 0.435893840
0.103254470 0.537246910 0.307419030
0.848521260 0.458251330 0.065549680
0.844608330 0.229166040 0.442104890
0.099073780 0.458263160 0.192805490
0.094566210 0.228495920 0.314047760
0.346887400 0.656929200 0.524267810
0.848330330 0.307594990 0.564390600
0.849171280 0.383506540 0.938963050
0.098265290 0.308008840 0.693640730
0.099389880 0.386135300 0.812325860
0.850648240 0.536846110 0.949759380
0.099173140 0.540423230 0.822837270
0.850191830 0.464031600 0.562097660
0.844599010 0.228420040 0.942774850
0.099446310 0.464673590 0.692295450
0.094642050 0.229308770 0.814971320
0.348093920 0.307005180 0.063146450
0.348966150 0.384729560 0.444108860
0.598231930 0.307016090 0.192866000
0.599069520 0.383187370 0.317719320
0.353656790 0.538975180 0.433652420
0.605585650 0.538568000 0.309069730
0.350187500 0.458116030 0.066473790
0.344633420 0.228985310 0.442046450
0.600213760 0.458994970 0.194760550
0.594636440 0.228524520 0.313903890
0.348125570 0.307357990 0.564369450
0.349282130 0.383519940 0.939249110
0.598215560 0.307759300 0.693383880
0.599229440 0.385649680 0.812368960
0.349288110 0.536675540 0.951101990
0.598137980 0.539743510 0.822590540
0.349781300 0.463167920 0.562741160
0.344550630 0.228408400 0.942860300
0.600105780 0.463961820 0.692077790
0.594545760 0.229180300 0.814966300
0.600256910 0.659773410 0.740200930
0.350709810 0.592002860 0.521780210
0.112049690 0.589532130 0.211640190
0.333673790 0.177759700 0.541237840
0.083519390 0.176847540 0.216046480
0.361332780 0.588856480 0.046189900
0.118010510 0.595563980 0.754808450
0.333574780 0.176843410 0.041082330
0.083784060 0.178471690 0.714699230
0.850618000 0.594549220 0.523315660
0.615056460 0.589350210 0.209394770
0.833621350 0.178034140 0.541542160
0.583791530 0.176875530 0.215890480
0.861996380 0.589383250 0.044151600
0.592711080 0.594668530 0.742925590
0.833767120 0.176865960 0.041031200
0.583637120 0.178297250 0.714851390
0.012126700 0.593464420 0.151523800
0.932860930 0.174741440 0.601751470
0.182492750 0.173314400 0.155866820
0.261728310 0.593448390 0.106439280
0.033945740 0.626393680 0.727508520
0.932633330 0.173422830 0.101356790
0.183147320 0.174966640 0.654670260
0.943754390 0.621176130 0.523696210
0.513223860 0.593621890 0.150877040
0.432774260 0.174449680 0.601519880
0.682689430 0.173378740 0.155612740
0.762431060 0.593405720 0.104965350
0.432597070 0.173350640 0.101244130
0.682946980 0.174922700 0.654723920
0.454320450 0.732075140 0.641590080
0.465742700 0.685949070 0.634695160
0.803314370 0.674313230 0.721433790
0.361959670 0.681086820 0.386516550
0.556193730 0.680750150 0.875826330
0.143440220 0.668317270 0.550525410
0.427453500 0.792263560 0.665125880
0.567742560 0.761694350 0.537761520
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)
0.84825773 0.30702697 0.06308150
0.84866533 0.38512330 0.44457248
0.09811113 0.30696210 0.19303330
0.09849254 0.38309924 0.31794312
0.85557976 0.54121238 0.43589384
0.10325447 0.53724691 0.30741903
0.84852126 0.45825133 0.06554968
0.84460833 0.22916604 0.44210489
0.09907378 0.45826316 0.19280549
0.09456621 0.22849592 0.31404776
0.34688740 0.65692920 0.52426781
0.84833033 0.30759499 0.56439060
0.84917128 0.38350654 0.93896305
0.09826529 0.30800884 0.69364073
0.09938988 0.38613530 0.81232586
0.85064824 0.53684611 0.94975938
0.09917314 0.54042323 0.82283727
0.85019183 0.46403160 0.56209766
0.84459901 0.22842004 0.94277485
0.09944631 0.46467359 0.69229545
0.09464205 0.22930877 0.81497132
0.34809392 0.30700518 0.06314645
0.34896615 0.38472956 0.44410886
0.59823193 0.30701609 0.19286600
0.59906952 0.38318737 0.31771932
0.35365679 0.53897518 0.43365242
0.60558565 0.53856800 0.30906973
0.35018750 0.45811603 0.06647379
0.34463342 0.22898531 0.44204645
0.60021376 0.45899497 0.19476055
0.59463644 0.22852452 0.31390389
0.34812557 0.30735799 0.56436945
0.34928213 0.38351994 0.93924911
0.59821556 0.30775930 0.69338388
0.59922944 0.38564968 0.81236896
0.34928811 0.53667554 0.95110199
0.59813798 0.53974351 0.82259054
0.34978130 0.46316792 0.56274116
0.34455063 0.22840840 0.94286030
0.60010578 0.46396182 0.69207779
0.59454576 0.22918030 0.81496630
0.60025691 0.65977341 0.74020093
0.35070981 0.59200286 0.52178021
0.11204969 0.58953213 0.21164019
0.33367379 0.17775970 0.54123784
0.08351939 0.17684754 0.21604648
0.36133278 0.58885648 0.04618990
0.11801051 0.59556398 0.75480845
0.33357478 0.17684341 0.04108233
0.08378406 0.17847169 0.71469923
0.85061800 0.59454922 0.52331566
0.61505646 0.58935021 0.20939477
0.83362135 0.17803414 0.54154216
0.58379153 0.17687553 0.21589048
0.86199638 0.58938325 0.04415160
0.59271108 0.59466853 0.74292559
0.83376712 0.17686596 0.04103120
0.58363712 0.17829725 0.71485139
0.01212670 0.59346442 0.15152380
0.93286093 0.17474144 0.60175147
0.18249275 0.17331440 0.15586682
0.26172831 0.59344839 0.10643928
0.03394574 0.62639368 0.72750852
0.93263333 0.17342283 0.10135679
0.18314732 0.17496664 0.65467026
0.94375439 0.62117613 0.52369621
0.51322386 0.59362189 0.15087704
0.43277426 0.17444968 0.60151988
0.68268943 0.17337874 0.15561274
0.76243106 0.59340572 0.10496535
0.43259707 0.17335064 0.10124413
0.68294698 0.17492270 0.65472392
0.45432045 0.73207514 0.64159008
0.46574270 0.68594907 0.63469516
0.80331437 0.67431323 0.72143379
0.36195967 0.68108682 0.38651655
0.55619373 0.68075015 0.87582633
0.14344022 0.66831727 0.55052541
0.42745350 0.79226356 0.66512588
0.56774256 0.76169435 0.53776152
position of ions in cartesian coordinates (Angst):
6.50028381 7.77582645 0.68363062
6.50340729 9.75370972 4.81794755
0.75183540 7.77418354 2.09195206
0.75475818 9.70244797 3.44563226
6.55639326 13.70685298 4.72389488
0.79124933 13.60642269 3.33157996
6.50230327 11.60576483 0.71037893
6.47231809 5.80390496 4.79120564
0.75921228 11.60606444 2.08948322
0.72467032 5.78693337 3.40341723
2.65823283 16.63752031 5.68162657
6.50084015 7.79021224 6.11644767
6.50728444 9.71276333 10.17578670
0.75301674 7.80069348 7.51716494
0.76163459 9.77933983 8.80338655
6.51860253 13.59627195 10.29278934
0.75997369 13.68686681 8.91730143
6.51510501 11.75215711 6.09159849
6.47224667 5.78501162 10.21709617
0.76206702 11.76841628 7.50258579
0.72525149 5.80751977 8.83205609
2.66747852 7.77527459 0.68433450
2.67416250 9.74373778 4.81292318
4.58431110 7.77555090 2.09013899
4.59072964 9.70467997 3.44320688
2.71010735 13.65019320 4.69960403
4.64066339 13.63988088 3.34946902
2.68352183 11.60233820 0.72039375
2.64096036 5.79932776 4.79057231
4.59949806 11.62459841 2.11067072
4.55675850 5.78765770 3.40185807
2.66772106 7.78420993 6.11621847
2.67658389 9.71310270 10.17888681
4.58418566 7.79437358 7.51438139
4.59195512 9.76704093 8.80385364
2.67662972 13.59195206 10.30733955
4.58359115 13.66965208 8.91462756
2.68040908 11.73028338 6.09857226
2.64032593 5.78471682 10.21802221
4.59867060 11.75038985 7.50022695
4.55606361 5.80426611 8.83200168
4.59982873 16.70955334 8.02174993
2.68752435 14.99318283 5.65466780
0.85864798 14.93060863 2.29359977
2.55697562 4.50197771 5.86553519
0.64001744 4.47887617 2.34135188
2.76892923 14.91349698 0.50057196
0.90432634 15.08337247 8.18005542
2.55621690 4.47877157 0.44521989
0.64204563 4.52000972 7.74538138
6.51837080 15.05767246 5.67130787
4.71323916 14.92600129 2.26926557
6.38812377 4.50892824 5.86883319
4.47365287 4.47958505 2.33966126
6.60556446 14.92683807 0.47848237
4.54200428 15.06069412 8.05127778
6.38924082 4.47934268 0.44466578
4.47246961 4.51559181 7.74703037
0.09292811 15.03019859 1.64210282
7.14860659 4.42553666 6.52133714
1.39846019 4.38939516 1.68916925
2.00565021 15.02979261 1.15351015
0.26012960 15.86417162 7.88419898
7.14686247 4.39214128 1.09842989
1.40347623 4.43124012 7.09483182
7.23208427 15.73203090 5.67543199
3.93288576 15.03418671 1.63509371
3.31639243 4.41814749 6.51882733
5.23151737 4.39102464 1.68641572
5.84258546 15.02871195 1.13753679
3.31503461 4.39031298 1.09720896
5.23349100 4.43012728 7.09541335
3.48150304 18.54068141 6.95307851
3.56903288 17.37248334 6.87835647
6.15587835 17.07779173 7.81836556
2.77373315 17.24934102 4.18878035
4.26216817 17.24081445 9.49155765
1.09919675 16.92593684 5.96618700
3.27561892 20.06502537 7.20814209
4.35066801 19.29082345 5.82786141
--------------------------------------------------------------------------------------------------------
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 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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 2360
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 : 1696
total energy-change (2. order) : 0.2096317E+04 (-0.1159782E+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 = 22342.23881707
-Hartree energ DENC = -36528.50114383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58725271
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01116794
eigenvalues EBANDS = -527.10614872
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.31729806 eV
energy without entropy = 2096.30613012 energy(sigma->0) = 2096.31357541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2233107E+04 (-0.2143778E+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 = 22342.23881707
-Hartree energ DENC = -36528.50114383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58725271
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00971292
eigenvalues EBANDS = -2760.21183932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.78984756 eV
energy without entropy = -136.79956048 energy(sigma->0) = -136.79308520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3270544E+03 (-0.3229555E+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 = 22342.23881707
-Hartree energ DENC = -36528.50114383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58725271
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03160746
eigenvalues EBANDS = -3087.22496670
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.84429532 eV
energy without entropy = -463.81268786 energy(sigma->0) = -463.83375950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1306479E+02 (-0.1301362E+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 = 22342.23881707
-Hartree energ DENC = -36528.50114383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58725271
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03034836
eigenvalues EBANDS = -3100.29101203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.90908155 eV
energy without entropy = -476.87873319 energy(sigma->0) = -476.89896543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) :-0.4772833E+00 (-0.4770601E+00)
number of electron 325.9999727 magnetization
augmentation part 12.2934782 magnetization
Broyden mixing:
rms(total) = 0.43153E+01 rms(broyden)= 0.43123E+01
rms(prec ) = 0.45139E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -36528.50114383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.58725271
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03029443
eigenvalues EBANDS = -3100.76834925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.38636484 eV
energy without entropy = -477.35607041 energy(sigma->0) = -477.37626669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2804424E+02 (-0.1467682E+02)
number of electron 325.9999693 magnetization
augmentation part 7.8503743 magnetization
Broyden mixing:
rms(total) = 0.40989E+01 rms(broyden)= 0.40965E+01
rms(prec ) = 0.45025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -36917.21848217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.55848480
PAW double counting = 19967.69520067 -19299.16145951
entropy T*S EENTRO = 0.05378566
eigenvalues EBANDS = -2704.39034690
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.34212617 eV
energy without entropy = -449.39591183 energy(sigma->0) = -449.36005472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4849804E+01 (-0.1870763E+02)
number of electron 325.9999781 magnetization
augmentation part 9.6007553 magnetization
Broyden mixing:
rms(total) = 0.21816E+01 rms(broyden)= 0.21784E+01
rms(prec ) = 0.23159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7621
1.1621 0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -36953.21555471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.04279081
PAW double counting = 23548.95817087 -22878.48917137
entropy T*S EENTRO = -0.01976838
eigenvalues EBANDS = -2673.58908859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.19193009 eV
energy without entropy = -454.17216171 energy(sigma->0) = -454.18534063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6368458E+01 (-0.9876726E+00)
number of electron 325.9999777 magnetization
augmentation part 9.6455530 magnetization
Broyden mixing:
rms(total) = 0.13522E+01 rms(broyden)= 0.13521E+01
rms(prec ) = 0.14857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
0.4053 0.9543 1.9979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37002.66419381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.88559167
PAW double counting = 29112.83318078 -28443.31531748
entropy T*S EENTRO = -0.01277938
eigenvalues EBANDS = -2621.67064548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.82347242 eV
energy without entropy = -447.81069304 energy(sigma->0) = -447.81921263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2419392E+01 (-0.1776049E+01)
number of electron 325.9999752 magnetization
augmentation part 8.8411835 magnetization
Broyden mixing:
rms(total) = 0.11864E+01 rms(broyden)= 0.11776E+01
rms(prec ) = 0.12375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8928
1.9852 0.9674 0.3923 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37029.25972772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.23135977
PAW double counting = 34941.77951591 -34273.50073797
entropy T*S EENTRO = 0.04093361
eigenvalues EBANDS = -2597.81611514
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40408026 eV
energy without entropy = -445.44501386 energy(sigma->0) = -445.41772479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7461976E+00 (-0.3486318E+00)
number of electron 325.9999747 magnetization
augmentation part 8.8061696 magnetization
Broyden mixing:
rms(total) = 0.10922E+01 rms(broyden)= 0.10916E+01
rms(prec ) = 0.11477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8400
1.9242 0.9664 0.4029 0.4534 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.93969485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29852299
PAW double counting = 35073.83227908 -34405.31527688
entropy T*S EENTRO = 0.02079725
eigenvalues EBANDS = -2595.67520151
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.65788263 eV
energy without entropy = -444.67867988 energy(sigma->0) = -444.66481505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.7348435E+00 (-0.3880118E-01)
number of electron 325.9999750 magnetization
augmentation part 8.8250238 magnetization
Broyden mixing:
rms(total) = 0.98936E+00 rms(broyden)= 0.98887E+00
rms(prec ) = 0.10493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8941
1.6203 1.0340 1.0340 0.9408 0.4084 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.28930053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.06022144
PAW double counting = 34716.54950618 -34047.74761834
entropy T*S EENTRO = 0.01912923
eigenvalues EBANDS = -2595.63566841
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92303915 eV
energy without entropy = -443.94216839 energy(sigma->0) = -443.92941557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1274844E+01 (-0.2882248E+01)
number of electron 325.9999773 magnetization
augmentation part 9.6177917 magnetization
Broyden mixing:
rms(total) = 0.98518E+00 rms(broyden)= 0.97454E+00
rms(prec ) = 0.10991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
2.1575 1.0106 1.0106 0.7729 0.7729 0.3965 0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37035.19598810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.13874055
PAW double counting = 33604.95080021 -32935.43940175
entropy T*S EENTRO = -0.00868344
eigenvalues EBANDS = -2591.76404191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19788316 eV
energy without entropy = -445.18919973 energy(sigma->0) = -445.19498868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1871804E+01 (-0.7835589E-01)
number of electron 325.9999762 magnetization
augmentation part 9.3760533 magnetization
Broyden mixing:
rms(total) = 0.47344E+00 rms(broyden)= 0.47245E+00
rms(prec ) = 0.52937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8439
2.1836 0.9914 0.9914 0.7464 0.7464 0.3786 0.3567 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37036.39892595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64145546
PAW double counting = 34681.01062447 -34011.66869249
entropy T*S EENTRO = -0.04842956
eigenvalues EBANDS = -2589.98280279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.32607958 eV
energy without entropy = -443.27765003 energy(sigma->0) = -443.30993640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4157023E-01 (-0.9252565E-01)
number of electron 325.9999755 magnetization
augmentation part 9.1085199 magnetization
Broyden mixing:
rms(total) = 0.21440E+00 rms(broyden)= 0.20538E+00
rms(prec ) = 0.21277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
2.2975 1.2264 1.2264 0.5419 0.5419 0.8336 0.6627 0.3988 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37035.92911738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79568522
PAW double counting = 34795.04525291 -34125.73427352
entropy T*S EENTRO = -0.01454881
eigenvalues EBANDS = -2590.56819905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28450936 eV
energy without entropy = -443.26996055 energy(sigma->0) = -443.27965975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5239547E+00 (-0.4160786E+00)
number of electron 325.9999773 magnetization
augmentation part 9.5719597 magnetization
Broyden mixing:
rms(total) = 0.95441E+00 rms(broyden)= 0.95024E+00
rms(prec ) = 0.10577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
2.2180 1.9540 0.9887 0.9887 0.7203 0.7203 0.4021 0.4021 0.4052 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37037.30704445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72290808
PAW double counting = 34626.48768682 -33956.98957849
entropy T*S EENTRO = 0.00268300
eigenvalues EBANDS = -2589.84581029
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80846406 eV
energy without entropy = -443.81114705 energy(sigma->0) = -443.80935839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.6014562E+00 (-0.6228367E-01)
number of electron 325.9999753 magnetization
augmentation part 9.0683760 magnetization
Broyden mixing:
rms(total) = 0.21229E+00 rms(broyden)= 0.19245E+00
rms(prec ) = 0.21236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9072
2.3651 1.5620 1.3750 0.7181 0.7181 0.8993 0.8993 0.4008 0.3285 0.3568
0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37031.76061738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98820721
PAW double counting = 34777.05051525 -34107.56842203
entropy T*S EENTRO = -0.01760111
eigenvalues EBANDS = -2595.01978105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.20700785 eV
energy without entropy = -443.18940673 energy(sigma->0) = -443.20114081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9862813E-01 (-0.7634929E-02)
number of electron 325.9999757 magnetization
augmentation part 9.1714872 magnetization
Broyden mixing:
rms(total) = 0.95059E-01 rms(broyden)= 0.94546E-01
rms(prec ) = 0.10162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
2.2204 1.7498 1.7498 0.7608 0.7608 0.8320 0.8320 0.4188 0.4188 0.4224
0.4224 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37031.88448792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91159258
PAW double counting = 34796.39636504 -34126.89580275
entropy T*S EENTRO = -0.04738772
eigenvalues EBANDS = -2594.90660649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.30563597 eV
energy without entropy = -443.25824826 energy(sigma->0) = -443.28984007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2798777E-01 (-0.1442292E-01)
number of electron 325.9999761 magnetization
augmentation part 9.2975525 magnetization
Broyden mixing:
rms(total) = 0.32976E+00 rms(broyden)= 0.32884E+00
rms(prec ) = 0.36500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9350
2.4323 1.6606 1.6606 1.0013 1.0013 0.6946 0.6946 0.7634 0.7634 0.4032
0.3297 0.3749 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37031.85216182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86947709
PAW double counting = 34770.73210556 -34101.19405364
entropy T*S EENTRO = -0.05672573
eigenvalues EBANDS = -2594.95295648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.33362374 eV
energy without entropy = -443.27689801 energy(sigma->0) = -443.31471517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4837365E-01 (-0.3070305E-01)
number of electron 325.9999755 magnetization
augmentation part 9.1163261 magnetization
Broyden mixing:
rms(total) = 0.89122E-01 rms(broyden)= 0.81987E-01
rms(prec ) = 0.91223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
2.4048 2.1430 2.1430 1.0022 1.0022 0.6971 0.6971 0.8014 0.5613 0.5613
0.4035 0.3289 0.3683 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.81296640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99093555
PAW double counting = 34842.49489754 -34172.97419566
entropy T*S EENTRO = -0.02890293
eigenvalues EBANDS = -2596.07570948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.28525009 eV
energy without entropy = -443.25634716 energy(sigma->0) = -443.27561578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2516568E-01 (-0.8529864E-03)
number of electron 325.9999756 magnetization
augmentation part 9.1322810 magnetization
Broyden mixing:
rms(total) = 0.47813E-01 rms(broyden)= 0.47609E-01
rms(prec ) = 0.51235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
2.5053 2.1697 2.1697 1.0124 0.8759 0.8260 0.8260 0.7260 0.7260 0.6389
0.6389 0.4034 0.3294 0.3723 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37031.27792505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00228604
PAW double counting = 34881.55007067 -34212.04371786
entropy T*S EENTRO = -0.03225369
eigenvalues EBANDS = -2595.62956717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31041577 eV
energy without entropy = -443.27816209 energy(sigma->0) = -443.29966455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6262192E-03 (-0.2099251E-03)
number of electron 325.9999756 magnetization
augmentation part 9.1364635 magnetization
Broyden mixing:
rms(total) = 0.25967E-01 rms(broyden)= 0.25895E-01
rms(prec ) = 0.29074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9887
2.6669 2.2845 2.2845 0.9229 0.9229 0.9666 0.9666 0.6635 0.6635 0.6698
0.6698 0.6614 0.4034 0.3292 0.3718 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.99688487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01435621
PAW double counting = 34892.24950205 -34222.74577178
entropy T*S EENTRO = -0.03621023
eigenvalues EBANDS = -2595.91672465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31104199 eV
energy without entropy = -443.27483176 energy(sigma->0) = -443.29897192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3397920E-02 (-0.1976541E-03)
number of electron 325.9999756 magnetization
augmentation part 9.1314532 magnetization
Broyden mixing:
rms(total) = 0.46761E-01 rms(broyden)= 0.46662E-01
rms(prec ) = 0.50483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
2.6734 2.3766 2.3766 1.1952 1.1952 0.9169 0.8696 0.8696 0.6755 0.6755
0.6433 0.6433 0.6020 0.4034 0.3293 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.77409619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02643690
PAW double counting = 34908.83950249 -34239.34531018
entropy T*S EENTRO = -0.03115545
eigenvalues EBANDS = -2596.15050876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31443991 eV
energy without entropy = -443.28328446 energy(sigma->0) = -443.30405476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6666964E-04 (-0.2283067E-03)
number of electron 325.9999756 magnetization
augmentation part 9.1493804 magnetization
Broyden mixing:
rms(total) = 0.11294E-01 rms(broyden)= 0.96038E-02
rms(prec ) = 0.10524E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0671
2.8964 2.6004 2.6004 1.4099 1.4099 0.9232 0.9232 0.9620 0.6714 0.6714
0.8369 0.6575 0.6575 0.3714 0.3714 0.3293 0.4034 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37031.05552364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03251149
PAW double counting = 34912.53180227 -34243.04719764
entropy T*S EENTRO = -0.03967773
eigenvalues EBANDS = -2595.85711261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31450658 eV
energy without entropy = -443.27482885 energy(sigma->0) = -443.30128067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4092175E-02 (-0.1416906E-03)
number of electron 325.9999757 magnetization
augmentation part 9.1709181 magnetization
Broyden mixing:
rms(total) = 0.56512E-01 rms(broyden)= 0.56144E-01
rms(prec ) = 0.61772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0554
3.1629 2.3488 2.3488 1.5418 1.5418 1.0970 0.9569 0.9569 0.6713 0.6713
0.6427 0.6427 0.7655 0.3714 0.3714 0.3293 0.4034 0.6148 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37031.22353809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03581441
PAW double counting = 34912.61882718 -34243.13445127
entropy T*S EENTRO = -0.04649813
eigenvalues EBANDS = -2595.68944415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31859876 eV
energy without entropy = -443.27210063 energy(sigma->0) = -443.30309938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2315061E-02 (-0.1225918E-03)
number of electron 325.9999757 magnetization
augmentation part 9.1573681 magnetization
Broyden mixing:
rms(total) = 0.19353E-01 rms(broyden)= 0.19029E-01
rms(prec ) = 0.21418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
3.8758 2.4380 2.4380 1.6867 1.3392 1.0578 1.0578 0.6733 0.6733 0.8285
0.8285 0.8576 0.8576 0.6468 0.6468 0.5888 0.3714 0.3714 0.3293 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.97163232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03581531
PAW double counting = 34910.88337377 -34241.39617630
entropy T*S EENTRO = -0.04119722
eigenvalues EBANDS = -2595.94715821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31628370 eV
energy without entropy = -443.27508648 energy(sigma->0) = -443.30255129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2612875E-02 (-0.3919899E-04)
number of electron 325.9999757 magnetization
augmentation part 9.1638690 magnetization
Broyden mixing:
rms(total) = 0.37210E-01 rms(broyden)= 0.37170E-01
rms(prec ) = 0.40985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
4.6565 2.6312 2.1873 2.1873 1.3105 1.3105 1.0196 1.0196 0.9446 0.9446
0.6719 0.6719 0.6400 0.6400 0.6738 0.6738 0.6470 0.3714 0.3714 0.4034
0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.98517138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03453661
PAW double counting = 34910.31256636 -34240.83035403
entropy T*S EENTRO = -0.04403889
eigenvalues EBANDS = -2595.92712653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31889657 eV
energy without entropy = -443.27485768 energy(sigma->0) = -443.30421694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5312755E-03 (-0.3841862E-04)
number of electron 325.9999756 magnetization
augmentation part 9.1536097 magnetization
Broyden mixing:
rms(total) = 0.12100E-01 rms(broyden)= 0.11846E-01
rms(prec ) = 0.13090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
5.1897 2.6719 2.2253 2.2253 1.2585 1.2585 1.2206 0.9694 0.9694 0.6723
0.6723 0.8670 0.8670 0.6378 0.6378 0.7331 0.7331 0.6198 0.3714 0.3714
0.3293 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.76874562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03334697
PAW double counting = 34909.44829706 -34239.96682514
entropy T*S EENTRO = -0.04062434
eigenvalues EBANDS = -2596.14450551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31836530 eV
energy without entropy = -443.27774096 energy(sigma->0) = -443.30482385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1097398E-02 (-0.1197782E-04)
number of electron 325.9999756 magnetization
augmentation part 9.1488977 magnetization
Broyden mixing:
rms(total) = 0.33707E-02 rms(broyden)= 0.27745E-02
rms(prec ) = 0.29777E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
5.3480 2.8218 2.0733 2.0733 1.5307 1.1179 1.1179 1.0941 1.0941 0.9964
0.9964 0.9680 0.6724 0.6724 0.6371 0.6371 0.6783 0.6783 0.5934 0.3714
0.3714 0.4034 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.68160858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03445726
PAW double counting = 34910.73051556 -34241.24806344
entropy T*S EENTRO = -0.03873654
eigenvalues EBANDS = -2596.23671822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31946269 eV
energy without entropy = -443.28072615 energy(sigma->0) = -443.30655051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3623361E-03 (-0.6554442E-05)
number of electron 325.9999756 magnetization
augmentation part 9.1486830 magnetization
Broyden mixing:
rms(total) = 0.20256E-02 rms(broyden)= 0.20037E-02
rms(prec ) = 0.21811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
5.4761 2.8138 2.2447 2.2447 1.1839 1.1839 1.1971 1.1971 1.1813 0.9565
0.9565 0.6723 0.6723 0.7251 0.7251 0.6343 0.6343 0.7408 0.7408 0.6237
0.3714 0.3714 0.3293 0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.65339681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03436071
PAW double counting = 34910.55569634 -34241.07194641
entropy T*S EENTRO = -0.03884002
eigenvalues EBANDS = -2596.26639013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31982503 eV
energy without entropy = -443.28098501 energy(sigma->0) = -443.30687836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4016652E-04 (-0.1108606E-05)
number of electron 325.9999756 magnetization
augmentation part 9.1488647 magnetization
Broyden mixing:
rms(total) = 0.14943E-02 rms(broyden)= 0.14893E-02
rms(prec ) = 0.16545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
5.9345 3.0549 2.2133 2.2133 2.1744 1.1927 1.1927 1.1369 1.1369 0.8952
0.8952 0.9837 0.9837 0.6724 0.6724 0.8478 0.6368 0.6368 0.7050 0.7050
0.6030 0.3714 0.3714 0.4034 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.61387849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03299612
PAW double counting = 34908.93663630 -34239.45231862
entropy T*S EENTRO = -0.03900435
eigenvalues EBANDS = -2596.30498744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31986520 eV
energy without entropy = -443.28086085 energy(sigma->0) = -443.30686375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.8128537E-04 (-0.1650364E-05)
number of electron 325.9999756 magnetization
augmentation part 9.1485067 magnetization
Broyden mixing:
rms(total) = 0.48644E-03 rms(broyden)= 0.45493E-03
rms(prec ) = 0.49423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
6.6915 3.0031 2.4975 2.4975 2.0748 1.2978 1.2978 0.9692 0.9692 1.2957
0.6723 0.6723 0.9588 0.9588 0.9777 0.9777 0.6364 0.6364 0.3714 0.3714
0.3293 0.4034 0.7216 0.7216 0.7437 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.55215618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03167725
PAW double counting = 34907.59075560 -34238.10625821
entropy T*S EENTRO = -0.03891514
eigenvalues EBANDS = -2596.36574110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31994648 eV
energy without entropy = -443.28103135 energy(sigma->0) = -443.30697477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4510692E-04 (-0.1331787E-05)
number of electron 325.9999756 magnetization
augmentation part 9.1469639 magnetization
Broyden mixing:
rms(total) = 0.41623E-02 rms(broyden)= 0.41353E-02
rms(prec ) = 0.45303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
6.7615 3.3763 2.5023 2.0733 2.0733 1.9402 1.2881 1.2881 0.9429 0.9429
1.0187 1.0187 0.6724 0.6724 0.9235 0.9235 0.9332 0.6368 0.6368 0.3714
0.3714 0.3293 0.4034 0.7095 0.7095 0.7110 0.6048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.50068627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03118652
PAW double counting = 34907.01612861 -34237.53120338
entropy T*S EENTRO = -0.03829523
eigenvalues EBANDS = -2596.41781312
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31999159 eV
energy without entropy = -443.28169636 energy(sigma->0) = -443.30722651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.3728306E-05 (-0.7152406E-06)
number of electron 325.9999756 magnetization
augmentation part 9.1469639 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22342.23881707
-Hartree energ DENC = -37030.50481206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03077748
PAW double counting = 34906.52683816 -34237.04179759
entropy T*S EENTRO = -0.03879991
eigenvalues EBANDS = -2596.41288522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.31998786 eV
energy without entropy = -443.28118795 energy(sigma->0) = -443.30705456
--------------------------------------------------------------------------------------------------------
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 -89.8423 2 -89.8735 3 -89.8423 4 -89.8442 5 -89.9746
6 -89.9733 7 -89.7010 8 -90.1832 9 -89.7139 10 -90.1756
11 -90.3021 12 -89.8145 13 -89.8501 14 -89.8201 15 -89.8938
16 -89.9800 17 -89.9508 18 -89.8316 19 -90.1708 20 -89.8193
21 -90.1788 22 -89.8409 23 -89.8801 24 -89.8420 25 -89.8355
26 -90.0720 27 -89.9804 28 -89.6852 29 -90.1847 30 -89.7062
31 -90.1776 32 -89.8161 33 -89.8510 34 -89.8203 35 -89.8936
36 -89.9619 37 -90.1118 38 -89.8550 39 -90.1703 40 -89.8611
41 -90.1811 42 -90.2632 43 -76.6459 44 -76.7844 45 -76.9562
46 -76.9603 47 -76.7172 48 -76.5751 49 -76.9592 50 -76.9562
51 -76.5084 52 -76.7766 53 -76.9538 54 -76.9586 55 -76.7431
56 -76.5777 57 -76.9600 58 -76.9540 59 -39.9842 60 -40.2594
61 -40.2924 62 -39.9039 63 -39.8240 64 -40.2890 65 -40.2617
66 -40.3098 67 -39.9257 68 -40.2666 69 -40.2881 70 -39.8870
71 -40.2908 72 -40.2586 73 -36.9279 74 -67.8950 75 -80.6754
76 -80.2513 77 -80.3388 78 -80.6703 79 -78.5043 80 -78.3325
E-fermi : -0.8897 XC(G=0): -5.5505 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0026 2.00000
2 -24.9651 2.00000
3 -24.3701 2.00000
4 -24.2263 2.00000
5 -21.9697 2.00000
6 -21.6976 2.00000
7 -21.6544 2.00000
8 -21.5715 2.00000
9 -21.1669 2.00000
10 -21.1667 2.00000
11 -21.1636 2.00000
12 -21.1599 2.00000
13 -21.0063 2.00000
14 -20.9511 2.00000
15 -20.7978 2.00000
16 -20.7273 2.00000
17 -20.7046 2.00000
18 -20.6661 2.00000
19 -20.6276 2.00000
20 -20.5849 2.00000
21 -20.4664 2.00000
22 -20.4055 2.00000
23 -15.6718 2.00000
24 -12.3574 2.00000
25 -11.6757 2.00000
26 -11.3585 2.00000
27 -11.2834 2.00000
28 -10.9343 2.00000
29 -10.9182 2.00000
30 -10.7293 2.00000
31 -10.5986 2.00000
32 -10.4292 2.00000
33 -10.4155 2.00000
34 -10.3041 2.00000
35 -10.2915 2.00000
36 -10.1920 2.00000
37 -10.1850 2.00000
38 -10.0783 2.00000
39 -10.0376 2.00000
40 -10.0217 2.00000
41 -9.6927 2.00000
42 -9.6654 2.00000
43 -9.6219 2.00000
44 -9.6105 2.00000
45 -9.4872 2.00000
46 -9.3769 2.00000
47 -9.2861 2.00000
48 -9.1457 2.00000
49 -9.0749 2.00000
50 -8.8485 2.00000
51 -8.8386 2.00000
52 -8.6851 2.00000
53 -8.6610 2.00000
54 -8.4603 2.00000
55 -8.3051 2.00000
56 -8.0982 2.00000
57 -7.9751 2.00000
58 -7.9301 2.00000
59 -7.7954 2.00000
60 -7.7763 2.00000
61 -7.6687 2.00000
62 -7.6251 2.00000
63 -7.5714 2.00000
64 -7.4839 2.00000
65 -7.1272 2.00000
66 -7.0393 2.00000
67 -6.9877 2.00000
68 -6.9294 2.00000
69 -6.8742 2.00000
70 -6.8720 2.00000
71 -6.8138 2.00000
72 -6.7826 2.00000
73 -6.7284 2.00000
74 -6.6547 2.00000
75 -6.5820 2.00000
76 -6.5450 2.00000
77 -6.4773 2.00000
78 -6.3249 2.00000
79 -6.2600 2.00000
80 -6.2167 2.00000
81 -5.9247 2.00000
82 -5.8230 2.00000
83 -5.7334 2.00000
84 -5.7035 2.00000
85 -5.6752 2.00000
86 -5.6271 2.00000
87 -5.5876 2.00000
88 -5.5411 2.00000
89 -5.5248 2.00000
90 -5.4323 2.00000
91 -5.3123 2.00000
92 -5.2603 2.00000
93 -5.1128 2.00000
94 -5.0912 2.00000
95 -5.0126 2.00000
96 -4.9857 2.00000
97 -4.9836 2.00000
98 -4.9194 2.00000
99 -4.8578 2.00000
100 -4.7698 2.00000
101 -4.7391 2.00000
102 -4.7038 2.00000
103 -4.6842 2.00000
104 -4.6755 2.00000
105 -4.6304 2.00000
106 -4.6209 2.00000
107 -4.5904 2.00000
108 -4.5580 2.00000
109 -4.4890 2.00000
110 -4.4533 2.00000
111 -4.4440 2.00000
112 -4.4103 2.00000
113 -4.3860 2.00000
114 -4.3721 2.00000
115 -4.3393 2.00000
116 -4.2282 2.00000
117 -4.1845 2.00000
118 -4.1570 2.00000
119 -4.1096 2.00000
120 -4.1036 2.00000
121 -4.0532 2.00000
122 -4.0241 2.00000
123 -4.0065 2.00000
124 -3.7617 2.00000
125 -3.7175 2.00000
126 -3.7067 2.00000
127 -3.6911 2.00000
128 -3.6014 2.00000
129 -3.5239 2.00000
130 -3.4889 2.00000
131 -3.4677 2.00000
132 -3.4512 2.00000
133 -3.4391 2.00000
134 -3.1918 2.00000
135 -3.1505 2.00000
136 -2.6734 2.00000
137 -2.6340 2.00000
138 -2.6154 2.00000
139 -2.5497 2.00000
140 -2.4733 2.00000
141 -2.4472 2.00000
142 -2.3298 2.00000
143 -2.3255 2.00000
144 -2.3101 2.00000
145 -2.3012 2.00000
146 -2.2921 2.00000
147 -2.2372 2.00000
148 -2.2299 2.00000
149 -2.2184 2.00000
150 -2.1530 2.00000
151 -2.0882 2.00000
152 -2.0414 2.00000
153 -1.9595 2.00000
154 -1.9423 2.00000
155 -1.8057 2.00000
156 -1.7366 2.00000
157 -1.6407 2.00000
158 -1.6141 2.00000
159 -1.4377 2.00074
160 -1.1883 2.05596
161 -1.0498 1.98027
162 -0.9589 1.54823
163 -0.8565 0.72331
164 -0.6477 -0.07085
165 0.3083 -0.00000
166 0.6363 -0.00000
167 0.6450 -0.00000
168 0.7086 -0.00000
169 0.7131 -0.00000
170 0.7156 -0.00000
171 0.8866 -0.00000
172 0.9143 -0.00000
173 0.9621 -0.00000
174 0.9982 -0.00000
175 1.0641 -0.00000
176 1.2159 -0.00000
177 1.2320 -0.00000
178 1.3758 -0.00000
179 1.5504 -0.00000
180 1.5986 -0.00000
181 1.7068 -0.00000
182 1.7110 -0.00000
183 2.0743 -0.00000
184 2.0852 -0.00000
185 2.1477 -0.00000
186 2.2246 -0.00000
187 2.2507 -0.00000
188 2.2792 -0.00000
189 2.4050 -0.00000
190 2.4401 -0.00000
191 2.4672 -0.00000
192 2.4880 -0.00000
193 2.5285 -0.00000
194 2.5533 -0.00000
195 2.5680 -0.00000
196 2.8127 -0.00000
197 2.8196 -0.00000
198 2.8957 -0.00000
199 2.9909 -0.00000
200 3.1674 -0.00000
201 3.1908 -0.00000
202 3.1935 -0.00000
203 3.2029 -0.00000
204 3.2115 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9983 2.00000
2 -24.9682 2.00000
3 -24.3697 2.00000
4 -24.2257 2.00000
5 -21.9694 2.00000
6 -21.5403 2.00000
7 -21.5389 2.00000
8 -21.5074 2.00000
9 -21.5059 2.00000
10 -21.4040 2.00000
11 -21.3900 2.00000
12 -20.8478 2.00000
13 -20.8459 2.00000
14 -20.8075 2.00000
15 -20.8054 2.00000
16 -20.7910 2.00000
17 -20.7154 2.00000
18 -20.6356 2.00000
19 -20.5986 2.00000
20 -20.5660 2.00000
21 -20.5456 2.00000
22 -20.4654 2.00000
23 -15.6711 2.00000
24 -11.8292 2.00000
25 -11.8234 2.00000
26 -11.2032 2.00000
27 -11.1866 2.00000
28 -10.9712 2.00000
29 -10.9349 2.00000
30 -10.8227 2.00000
31 -10.8154 2.00000
32 -10.7183 2.00000
33 -10.6233 2.00000
34 -10.5427 2.00000
35 -10.5145 2.00000
36 -10.3311 2.00000
37 -10.2943 2.00000
38 -10.2856 2.00000
39 -10.2455 2.00000
40 -9.7152 2.00000
41 -9.7068 2.00000
42 -9.6578 2.00000
43 -9.5726 2.00000
44 -9.5569 2.00000
45 -9.4414 2.00000
46 -9.3846 2.00000
47 -9.3805 2.00000
48 -9.3780 2.00000
49 -9.3129 2.00000
50 -8.6706 2.00000
51 -8.6637 2.00000
52 -8.6173 2.00000
53 -8.4534 2.00000
54 -8.4411 2.00000
55 -8.3610 2.00000
56 -8.2482 2.00000
57 -8.0433 2.00000
58 -7.8441 2.00000
59 -7.7521 2.00000
60 -7.5337 2.00000
61 -7.5257 2.00000
62 -7.4593 2.00000
63 -7.4259 2.00000
64 -7.3277 2.00000
65 -7.2580 2.00000
66 -6.9342 2.00000
67 -6.8736 2.00000
68 -6.8621 2.00000
69 -6.7351 2.00000
70 -6.6627 2.00000
71 -6.6518 2.00000
72 -6.5778 2.00000
73 -6.4705 2.00000
74 -6.4528 2.00000
75 -6.3450 2.00000
76 -6.0599 2.00000
77 -6.0179 2.00000
78 -5.9483 2.00000
79 -5.9058 2.00000
80 -5.8568 2.00000
81 -5.8015 2.00000
82 -5.7873 2.00000
83 -5.6116 2.00000
84 -5.5980 2.00000
85 -5.5423 2.00000
86 -5.5208 2.00000
87 -5.4583 2.00000
88 -5.4317 2.00000
89 -5.3865 2.00000
90 -5.3606 2.00000
91 -5.3491 2.00000
92 -5.3270 2.00000
93 -5.2461 2.00000
94 -5.1844 2.00000
95 -5.1505 2.00000
96 -5.0898 2.00000
97 -4.9972 2.00000
98 -4.9767 2.00000
99 -4.9621 2.00000
100 -4.9250 2.00000
101 -4.8857 2.00000
102 -4.8656 2.00000
103 -4.8465 2.00000
104 -4.7204 2.00000
105 -4.6972 2.00000
106 -4.6427 2.00000
107 -4.6038 2.00000
108 -4.5877 2.00000
109 -4.5405 2.00000
110 -4.4976 2.00000
111 -4.4834 2.00000
112 -4.4295 2.00000
113 -4.3759 2.00000
114 -4.3460 2.00000
115 -4.3177 2.00000
116 -4.2680 2.00000
117 -4.2623 2.00000
118 -4.2114 2.00000
119 -4.1913 2.00000
120 -4.1415 2.00000
121 -4.0465 2.00000
122 -4.0430 2.00000
123 -3.9622 2.00000
124 -3.9140 2.00000
125 -3.8959 2.00000
126 -3.8576 2.00000
127 -3.8123 2.00000
128 -3.8054 2.00000
129 -3.6720 2.00000
130 -3.6411 2.00000
131 -3.4304 2.00000
132 -3.4064 2.00000
133 -3.3446 2.00000
134 -3.3271 2.00000
135 -3.2514 2.00000
136 -3.2442 2.00000
137 -3.0874 2.00000
138 -3.0793 2.00000
139 -3.0690 2.00000
140 -3.0154 2.00000
141 -2.8951 2.00000
142 -2.8620 2.00000
143 -2.6758 2.00000
144 -2.6467 2.00000
145 -2.6245 2.00000
146 -2.4649 2.00000
147 -2.3294 2.00000
148 -2.3221 2.00000
149 -2.3130 2.00000
150 -2.2150 2.00000
151 -2.2024 2.00000
152 -2.1593 2.00000
153 -2.1340 2.00000
154 -2.0326 2.00000
155 -2.0286 2.00000
156 -1.9144 2.00000
157 -1.8851 2.00000
158 -1.8449 2.00000
159 -1.8243 2.00000
160 -1.6935 2.00000
161 -1.6771 2.00000
162 -1.6114 2.00000
163 -1.0540 1.99051
164 -0.8553 0.71330
165 0.3837 -0.00000
166 0.3903 -0.00000
167 0.8493 -0.00000
168 0.8521 -0.00000
169 1.5580 -0.00000
170 1.5778 -0.00000
171 1.6208 -0.00000
172 1.6287 -0.00000
173 1.6437 -0.00000
174 1.6606 -0.00000
175 1.8013 -0.00000
176 1.8081 -0.00000
177 1.9911 -0.00000
178 2.0064 -0.00000
179 2.2056 -0.00000
180 2.2147 -0.00000
181 2.2690 -0.00000
182 2.2724 -0.00000
183 2.3677 -0.00000
184 2.3775 -0.00000
185 2.3969 -0.00000
186 2.4055 -0.00000
187 2.4090 -0.00000
188 2.4235 -0.00000
189 2.6055 -0.00000
190 2.6188 -0.00000
191 2.6492 -0.00000
192 2.6795 -0.00000
193 2.8242 -0.00000
194 2.8408 -0.00000
195 3.3384 -0.00000
196 3.3403 -0.00000
197 3.4297 -0.00000
198 3.4332 -0.00000
199 3.5012 -0.00000
200 3.5024 -0.00000
201 3.5225 -0.00000
202 3.5360 -0.00000
203 3.6229 -0.00000
204 3.6530 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0022 2.00000
2 -24.9645 2.00000
3 -24.3698 2.00000
4 -24.2259 2.00000
5 -21.9693 2.00000
6 -21.6805 2.00000
7 -21.6724 2.00000
8 -21.5712 2.00000
9 -21.1665 2.00000
10 -21.1662 2.00000
11 -21.1641 2.00000
12 -21.1600 2.00000
13 -21.0062 2.00000
14 -20.9510 2.00000
15 -20.8011 2.00000
16 -20.7064 2.00000
17 -20.7052 2.00000
18 -20.6865 2.00000
19 -20.6236 2.00000
20 -20.5795 2.00000
21 -20.4658 2.00000
22 -20.4090 2.00000
23 -15.6717 2.00000
24 -12.1072 2.00000
25 -12.0783 2.00000
26 -11.4613 2.00000
27 -11.4278 2.00000
28 -10.8189 2.00000
29 -10.7684 2.00000
30 -10.4240 2.00000
31 -10.3776 2.00000
32 -10.3278 2.00000
33 -10.3254 2.00000
34 -10.2531 2.00000
35 -10.1732 2.00000
36 -10.1711 2.00000
37 -10.1575 2.00000
38 -10.1309 2.00000
39 -10.0910 2.00000
40 -10.0476 2.00000
41 -10.0292 2.00000
42 -9.7142 2.00000
43 -9.6924 2.00000
44 -9.6391 2.00000
45 -9.6340 2.00000
46 -9.3740 2.00000
47 -9.3196 2.00000
48 -9.2802 2.00000
49 -9.2289 2.00000
50 -8.8051 2.00000
51 -8.7858 2.00000
52 -8.7586 2.00000
53 -8.7389 2.00000
54 -8.3080 2.00000
55 -8.2618 2.00000
56 -8.2537 2.00000
57 -8.2464 2.00000
58 -7.9231 2.00000
59 -7.8464 2.00000
60 -7.7091 2.00000
61 -7.7002 2.00000
62 -7.5103 2.00000
63 -7.4493 2.00000
64 -7.0387 2.00000
65 -6.9749 2.00000
66 -6.8832 2.00000
67 -6.8548 2.00000
68 -6.8416 2.00000
69 -6.8380 2.00000
70 -6.8308 2.00000
71 -6.8086 2.00000
72 -6.7532 2.00000
73 -6.7331 2.00000
74 -6.6936 2.00000
75 -6.6309 2.00000
76 -6.5566 2.00000
77 -6.5209 2.00000
78 -6.3154 2.00000
79 -6.2704 2.00000
80 -6.1740 2.00000
81 -6.1367 2.00000
82 -5.9696 2.00000
83 -5.8408 2.00000
84 -5.6231 2.00000
85 -5.5985 2.00000
86 -5.5246 2.00000
87 -5.4806 2.00000
88 -5.4573 2.00000
89 -5.4222 2.00000
90 -5.4092 2.00000
91 -5.4058 2.00000
92 -5.3898 2.00000
93 -5.3757 2.00000
94 -5.3340 2.00000
95 -5.2538 2.00000
96 -5.1986 2.00000
97 -5.1069 2.00000
98 -4.9463 2.00000
99 -4.8918 2.00000
100 -4.8656 2.00000
101 -4.7885 2.00000
102 -4.7786 2.00000
103 -4.7771 2.00000
104 -4.7419 2.00000
105 -4.6027 2.00000
106 -4.5809 2.00000
107 -4.5588 2.00000
108 -4.5339 2.00000
109 -4.5037 2.00000
110 -4.4930 2.00000
111 -4.4566 2.00000
112 -4.4003 2.00000
113 -4.3808 2.00000
114 -4.3142 2.00000
115 -4.2992 2.00000
116 -4.2641 2.00000
117 -4.2587 2.00000
118 -4.2070 2.00000
119 -4.1325 2.00000
120 -4.0901 2.00000
121 -3.9928 2.00000
122 -3.9390 2.00000
123 -3.6424 2.00000
124 -3.6194 2.00000
125 -3.5796 2.00000
126 -3.5597 2.00000
127 -3.4538 2.00000
128 -3.4248 2.00000
129 -3.4229 2.00000
130 -3.4161 2.00000
131 -3.3946 2.00000
132 -3.3653 2.00000
133 -3.1393 2.00000
134 -3.1333 2.00000
135 -2.9711 2.00000
136 -2.9452 2.00000
137 -2.8103 2.00000
138 -2.7622 2.00000
139 -2.6903 2.00000
140 -2.6836 2.00000
141 -2.6663 2.00000
142 -2.6412 2.00000
143 -2.6183 2.00000
144 -2.4580 2.00000
145 -2.3206 2.00000
146 -2.2712 2.00000
147 -2.2215 2.00000
148 -2.1866 2.00000
149 -2.1656 2.00000
150 -2.0598 2.00000
151 -2.0299 2.00000
152 -1.9763 2.00000
153 -1.9672 2.00000
154 -1.6516 2.00000
155 -1.6434 2.00000
156 -1.6133 2.00000
157 -1.5916 2.00001
158 -1.5611 2.00002
159 -1.2491 2.02910
160 -1.2386 2.03333
161 -1.0834 2.04300
162 -1.0443 1.96556
163 -0.9615 1.56614
164 -0.8554 0.71410
165 0.3585 -0.00000
166 0.4136 -0.00000
167 0.9644 -0.00000
168 0.9727 -0.00000
169 0.9925 -0.00000
170 0.9969 -0.00000
171 1.0653 -0.00000
172 1.0814 -0.00000
173 1.0926 -0.00000
174 1.1019 -0.00000
175 1.1170 -0.00000
176 1.1314 -0.00000
177 1.1734 -0.00000
178 1.2243 -0.00000
179 1.5167 -0.00000
180 1.5290 -0.00000
181 1.6557 -0.00000
182 1.7128 -0.00000
183 1.7629 -0.00000
184 1.8185 -0.00000
185 1.8526 -0.00000
186 1.8842 -0.00000
187 1.9923 -0.00000
188 2.0027 -0.00000
189 2.1000 -0.00000
190 2.1251 -0.00000
191 2.3712 -0.00000
192 2.4819 -0.00000
193 2.4831 -0.00000
194 2.4976 -0.00000
195 2.5483 -0.00000
196 2.5661 -0.00000
197 2.6139 -0.00000
198 2.6626 -0.00000
199 2.8895 -0.00000
200 2.9693 -0.00000
201 3.0785 -0.00000
202 3.1527 -0.00000
203 3.1648 -0.00000
204 3.1900 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9985 2.00000
2 -24.9685 2.00000
3 -24.3697 2.00000
4 -24.2259 2.00000
5 -21.9696 2.00000
6 -21.5269 2.00000
7 -21.5256 2.00000
8 -21.5225 2.00000
9 -21.5205 2.00000
10 -21.4042 2.00000
11 -21.3902 2.00000
12 -20.8343 2.00000
13 -20.8322 2.00000
14 -20.8203 2.00000
15 -20.8175 2.00000
16 -20.7935 2.00000
17 -20.7215 2.00000
18 -20.6235 2.00000
19 -20.5852 2.00000
20 -20.5720 2.00000
21 -20.5567 2.00000
22 -20.4657 2.00000
23 -15.6712 2.00000
24 -11.5973 2.00000
25 -11.5918 2.00000
26 -11.5759 2.00000
27 -11.5615 2.00000
28 -11.0359 2.00000
29 -11.0219 2.00000
30 -11.0046 2.00000
31 -10.9921 2.00000
32 -10.5337 2.00000
33 -10.4607 2.00000
34 -10.4365 2.00000
35 -10.4196 2.00000
36 -10.0753 2.00000
37 -9.9012 2.00000
38 -9.8600 2.00000
39 -9.8527 2.00000
40 -9.8346 2.00000
41 -9.8332 2.00000
42 -9.8071 2.00000
43 -9.8015 2.00000
44 -9.4850 2.00000
45 -9.4636 2.00000
46 -9.4349 2.00000
47 -9.4160 2.00000
48 -9.3763 2.00000
49 -9.3371 2.00000
50 -9.2946 2.00000
51 -9.2433 2.00000
52 -8.5685 2.00000
53 -8.2438 2.00000
54 -8.2182 2.00000
55 -8.2090 2.00000
56 -8.2047 2.00000
57 -8.1903 2.00000
58 -8.1416 2.00000
59 -7.9114 2.00000
60 -7.6490 2.00000
61 -7.5209 2.00000
62 -7.0512 2.00000
63 -7.0237 2.00000
64 -6.9783 2.00000
65 -6.9576 2.00000
66 -6.8911 2.00000
67 -6.8433 2.00000
68 -6.8360 2.00000
69 -6.7957 2.00000
70 -6.7626 2.00000
71 -6.7120 2.00000
72 -6.6358 2.00000
73 -6.5644 2.00000
74 -6.4869 2.00000
75 -6.4526 2.00000
76 -6.4320 2.00000
77 -6.3064 2.00000
78 -6.0659 2.00000
79 -6.0003 2.00000
80 -5.8907 2.00000
81 -5.7785 2.00000
82 -5.6734 2.00000
83 -5.6252 2.00000
84 -5.5696 2.00000
85 -5.5601 2.00000
86 -5.5388 2.00000
87 -5.4936 2.00000
88 -5.4793 2.00000
89 -5.3828 2.00000
90 -5.3266 2.00000
91 -5.2810 2.00000
92 -5.2111 2.00000
93 -5.1731 2.00000
94 -5.1564 2.00000
95 -5.1296 2.00000
96 -5.0982 2.00000
97 -5.0838 2.00000
98 -5.0644 2.00000
99 -5.0173 2.00000
100 -4.9812 2.00000
101 -4.9030 2.00000
102 -4.8922 2.00000
103 -4.8040 2.00000
104 -4.7076 2.00000
105 -4.6115 2.00000
106 -4.5839 2.00000
107 -4.5015 2.00000
108 -4.4612 2.00000
109 -4.3692 2.00000
110 -4.3277 2.00000
111 -4.3247 2.00000
112 -4.3192 2.00000
113 -4.3051 2.00000
114 -4.2359 2.00000
115 -4.1676 2.00000
116 -4.1658 2.00000
117 -4.1314 2.00000
118 -4.0977 2.00000
119 -4.0623 2.00000
120 -4.0538 2.00000
121 -4.0410 2.00000
122 -4.0254 2.00000
123 -3.9989 2.00000
124 -3.9803 2.00000
125 -3.9674 2.00000
126 -3.9421 2.00000
127 -3.8502 2.00000
128 -3.8260 2.00000
129 -3.7793 2.00000
130 -3.7557 2.00000
131 -3.6348 2.00000
132 -3.6108 2.00000
133 -3.5604 2.00000
134 -3.5157 2.00000
135 -3.2938 2.00000
136 -3.2515 2.00000
137 -3.2398 2.00000
138 -3.2271 2.00000
139 -2.9357 2.00000
140 -2.9292 2.00000
141 -2.8748 2.00000
142 -2.8676 2.00000
143 -2.6703 2.00000
144 -2.5400 2.00000
145 -2.4917 2.00000
146 -2.4567 2.00000
147 -2.4460 2.00000
148 -2.4326 2.00000
149 -2.4031 2.00000
150 -2.3928 2.00000
151 -2.3664 2.00000
152 -2.3584 2.00000
153 -2.2897 2.00000
154 -1.9311 2.00000
155 -1.8872 2.00000
156 -1.8220 2.00000
157 -1.8131 2.00000
158 -1.7378 2.00000
159 -1.7202 2.00000
160 -1.6925 2.00000
161 -1.6644 2.00000
162 -1.6117 2.00000
163 -1.0540 1.99054
164 -0.8557 0.71671
165 1.1514 -0.00000
166 1.1545 -0.00000
167 1.1666 -0.00000
168 1.1696 -0.00000
169 1.2481 -0.00000
170 1.2544 -0.00000
171 1.2752 -0.00000
172 1.2887 -0.00000
173 1.3339 -0.00000
174 1.3477 -0.00000
175 1.3913 -0.00000
176 1.3934 -0.00000
177 1.7758 -0.00000
178 1.7821 -0.00000
179 1.7965 -0.00000
180 1.8063 -0.00000
181 2.1435 -0.00000
182 2.1444 -0.00000
183 2.1608 -0.00000
184 2.1691 -0.00000
185 2.6768 -0.00000
186 2.6789 -0.00000
187 2.7182 -0.00000
188 2.7270 -0.00000
189 2.7712 -0.00000
190 2.7901 -0.00000
191 2.8702 -0.00000
192 2.9316 -0.00000
193 3.1399 -0.00000
194 3.1440 -0.00000
195 3.1567 -0.00000
196 3.1622 -0.00000
197 3.3316 -0.00000
198 3.3459 -0.00000
199 3.3497 -0.00000
200 3.3760 -0.00000
201 3.7638 -0.00000
202 3.7668 -0.00000
203 3.7997 -0.00000
204 3.8180 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.193 26.782 0.001 0.001 0.000 0.003 0.003 0.000
26.782 37.377 0.002 0.002 0.000 0.004 0.004 0.000
0.001 0.002 4.296 -0.000 -0.000 8.010 -0.001 -0.000
0.001 0.002 -0.000 4.296 -0.000 -0.001 8.010 -0.000
0.000 0.000 -0.000 -0.000 4.296 -0.000 -0.000 8.010
0.003 0.004 8.010 -0.001 -0.000 14.947 -0.001 -0.000
0.003 0.004 -0.001 8.010 -0.000 -0.001 14.947 -0.000
0.000 0.000 -0.000 -0.000 8.010 -0.000 -0.000 14.947
total augmentation occupancy for first ion, spin component: 1
5.539 -2.068 -0.003 0.021 -0.003 0.004 -0.005 0.001
-2.068 0.886 -0.015 -0.028 0.002 0.001 0.006 -0.001
-0.003 -0.015 2.987 0.005 0.008 -0.667 0.003 -0.003
0.021 -0.028 0.005 2.899 0.005 0.003 -0.650 -0.002
-0.003 0.002 0.008 0.005 2.865 -0.003 -0.002 -0.636
0.004 0.001 -0.667 0.003 -0.003 0.158 -0.002 0.001
-0.005 0.006 0.003 -0.650 -0.002 -0.002 0.153 0.000
0.001 -0.001 -0.003 -0.002 -0.636 0.001 0.000 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28235.29544-33657.82824 27764.70590 75.34315 -60.68835 -67.46171
Hartree 32669.75127-27375.87774 31736.99977 59.98274 -58.99734 -47.27912
E(xc) -1327.56451 -1328.95919 -1326.98843 0.15325 -0.10965 -0.15968
Local -65160.28165 56762.32856-63730.48121 -150.15020 127.24889 101.02598
n-local 894.98801 912.36351 911.07110 -3.79633 2.80792 2.13132
augment -24.35381 -19.76713 -25.45219 2.22257 -1.92072 3.31015
Kinetic 4563.67080 4543.08077 4506.27262 18.32937 -10.25588 6.12871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9378071 -20.1028053 -19.3157804 2.0845521 -1.9151248 -2.3043455
in kB -2.9996529 -15.3134566 -14.7139347 1.5879226 -1.4588601 -1.7553518
external PRESSURE = -11.0090147 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.267E+00 0.141E+03 0.262E+01 0.238E+00 -.141E+03 -.311E+01 0.269E-01 0.550E+00 0.475E+00 -.625E-05 -.200E-02 -.109E-03
0.141E-04 0.816E+02 -.234E+01 -.132E-01 -.818E+02 0.202E+01 0.105E-01 0.238E+00 0.333E+00 -.114E-04 -.546E-03 -.110E-04
-.219E+00 0.141E+03 -.229E+01 0.186E+00 -.141E+03 0.281E+01 0.349E-01 0.488E+00 -.500E+00 0.344E-05 -.190E-02 0.142E-03
0.366E+00 0.869E+02 -.100E+01 -.393E+00 -.864E+02 0.906E+00 0.216E-01 -.430E+00 0.866E-01 -.463E-05 -.691E-03 0.197E-03
0.204E+01 -.350E+02 0.533E+02 -.114E+01 0.357E+02 -.550E+02 -.884E+00 -.630E+00 0.170E+01 -.274E-04 0.373E-02 0.549E-03
0.113E+02 -.416E+02 -.332E+02 -.114E+02 0.405E+02 0.350E+02 0.167E+00 0.108E+01 -.181E+01 -.504E-04 0.328E-02 0.397E-03
-.500E+00 0.279E+02 0.317E+00 0.508E+00 -.271E+02 -.111E+01 -.130E-01 -.803E+00 0.776E+00 -.604E-05 0.467E-03 0.461E-03
-.277E+01 0.209E+03 0.520E+02 0.278E+01 -.208E+03 -.534E+02 -.315E-02 -.107E+01 0.149E+01 -.659E-05 -.240E-02 -.797E-04
0.175E+01 0.273E+02 -.100E+01 -.165E+01 -.266E+02 0.173E+01 -.971E-01 -.695E+00 -.709E+00 -.109E-04 0.763E-03 0.574E-03
-.282E+01 0.210E+03 -.504E+02 0.283E+01 -.209E+03 0.518E+02 -.615E-02 -.128E+01 -.146E+01 0.570E-05 -.260E-02 -.302E-03
-.377E+02 -.329E+03 0.318E+02 0.387E+02 0.331E+03 -.283E+02 -.143E+01 -.156E+01 -.380E+01 0.147E-02 0.103E-01 0.980E-03
-.325E+00 0.140E+03 0.304E+01 0.304E+00 -.140E+03 -.338E+01 0.256E-01 0.235E+00 0.328E+00 -.100E-04 -.169E-02 -.149E-03
-.388E+00 0.867E+02 0.111E+01 0.366E+00 -.863E+02 -.101E+01 0.173E-01 -.442E+00 -.849E-01 -.267E-05 -.111E-02 -.440E-04
-.148E+00 0.139E+03 -.352E+01 0.128E+00 -.139E+03 0.382E+01 0.272E-01 0.342E+00 -.268E+00 0.539E-05 -.178E-02 0.115E-03
0.214E+00 0.808E+02 0.235E+01 -.215E+00 -.811E+02 -.203E+01 -.239E-02 0.266E+00 -.348E+00 0.125E-04 -.953E-03 -.175E-03
-.255E+01 -.390E+02 0.348E+02 0.277E+01 0.381E+02 -.363E+02 -.311E+00 0.944E+00 0.162E+01 0.326E-04 0.369E-02 0.760E-03
0.103E+02 -.137E+02 -.479E+02 -.107E+02 0.157E+02 0.493E+02 0.282E+00 -.315E+01 -.706E+00 -.233E-04 0.425E-02 -.166E-02
0.939E-01 0.232E+02 0.186E+01 0.411E-01 -.224E+02 -.230E+01 -.142E+00 -.784E+00 0.420E+00 -.180E-04 0.124E-02 -.329E-03
-.275E+01 0.211E+03 0.506E+02 0.277E+01 -.210E+03 -.521E+02 -.926E-02 -.133E+01 0.147E+01 0.168E-05 -.283E-02 0.188E-03
0.170E+01 0.235E+02 -.111E+01 -.185E+01 -.226E+02 0.169E+01 0.129E+00 -.968E+00 -.548E+00 -.696E-06 0.967E-03 -.719E-03
-.278E+01 0.209E+03 -.522E+02 0.278E+01 -.208E+03 0.538E+02 0.496E-02 -.108E+01 -.154E+01 0.102E-04 -.263E-02 0.196E-03
-.157E+00 0.141E+03 0.258E+01 0.148E+00 -.141E+03 -.309E+01 0.104E-01 0.535E+00 0.492E+00 0.198E-05 -.200E-02 -.114E-03
0.911E-01 0.831E+02 -.191E+01 -.648E-01 -.833E+02 0.163E+01 -.279E-01 0.234E+00 0.290E+00 0.118E-04 -.567E-03 -.109E-04
-.285E+00 0.141E+03 -.234E+01 0.255E+00 -.141E+03 0.284E+01 0.296E-01 0.490E+00 -.481E+00 -.358E-05 -.189E-02 0.148E-03
-.359E+00 0.870E+02 -.742E+00 0.381E+00 -.865E+02 0.663E+00 -.214E-01 -.491E+00 0.725E-01 0.930E-06 -.687E-03 0.197E-03
-.394E+01 -.615E+01 0.544E+02 0.414E+01 0.590E+01 -.567E+02 -.203E+00 0.330E+00 0.228E+01 0.540E-04 0.351E-02 0.381E-03
-.676E+01 -.482E+02 -.392E+02 0.660E+01 0.471E+02 0.409E+02 0.176E+00 0.105E+01 -.179E+01 0.562E-05 0.349E-02 0.397E-03
0.366E+00 0.299E+02 0.260E+00 -.414E+00 -.289E+02 -.121E+01 0.625E-01 -.973E+00 0.933E+00 0.159E-04 0.443E-03 0.460E-03
-.288E+01 0.209E+03 0.519E+02 0.287E+01 -.208E+03 -.533E+02 0.176E-01 -.110E+01 0.148E+01 0.195E-04 -.238E-02 -.104E-03
-.757E+00 0.268E+02 -.243E+01 0.880E+00 -.261E+02 0.315E+01 -.124E+00 -.657E+00 -.713E+00 -.659E-05 0.795E-03 0.578E-03
-.276E+01 0.210E+03 -.504E+02 0.277E+01 -.209E+03 0.519E+02 -.928E-02 -.127E+01 -.145E+01 0.294E-05 -.259E-02 -.291E-03
-.177E+00 0.140E+03 0.298E+01 0.150E+00 -.141E+03 -.332E+01 0.281E-01 0.250E+00 0.327E+00 0.781E-05 -.169E-02 -.143E-03
0.226E+00 0.869E+02 0.111E+01 -.214E+00 -.865E+02 -.997E+00 -.125E-01 -.408E+00 -.997E-01 -.259E-05 -.110E-02 -.402E-04
-.274E+00 0.140E+03 -.333E+01 0.261E+00 -.140E+03 0.364E+01 0.187E-01 0.332E+00 -.290E+00 -.311E-05 -.179E-02 0.112E-03
-.212E+00 0.818E+02 0.224E+01 0.238E+00 -.821E+02 -.189E+01 -.285E-01 0.308E+00 -.367E+00 -.774E-05 -.964E-03 -.177E-03
0.103E+02 -.356E+02 0.342E+02 -.105E+02 0.344E+02 -.356E+02 0.267E+00 0.105E+01 0.150E+01 0.546E-04 0.376E-02 0.802E-03
-.629E+01 -.147E+01 -.478E+02 0.622E+01 0.150E+01 0.501E+02 0.478E-01 -.242E-01 -.224E+01 -.351E-04 0.418E-02 -.161E-02
0.612E+00 0.289E+02 0.506E+00 -.599E+00 -.282E+02 -.902E+00 -.130E-01 -.642E+00 0.398E+00 0.490E-05 0.116E-02 -.301E-03
-.280E+01 0.211E+03 0.506E+02 0.280E+01 -.210E+03 -.520E+02 -.271E-02 -.133E+01 0.146E+01 0.141E-04 -.282E-02 0.177E-03
-.220E+01 0.265E+02 -.121E+00 0.215E+01 -.259E+02 0.448E+00 0.506E-01 -.606E+00 -.293E+00 0.174E-04 0.934E-03 -.731E-03
-.279E+01 0.209E+03 -.523E+02 0.279E+01 -.208E+03 0.538E+02 0.268E-02 -.108E+01 -.151E+01 -.430E-06 -.261E-02 0.209E-03
0.973E+01 -.342E+03 -.239E+02 -.137E+02 0.344E+03 0.218E+02 0.389E+01 -.167E+01 0.224E+01 -.591E-03 0.940E-02 -.275E-02
-.163E+02 -.190E+03 0.167E+02 0.156E+02 0.185E+03 0.220E+01 0.113E+01 0.593E+01 -.190E+02 0.317E-03 0.101E-01 0.357E-03
0.324E+00 -.448E+03 -.697E+01 0.219E+02 0.470E+03 0.136E+02 -.223E+02 -.214E+02 -.662E+01 0.280E-04 0.734E-02 0.893E-03
0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.566E+02 0.236E+02 0.211E+02 0.627E+01 0.137E-03 -.378E-02 0.463E-04
0.261E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.650E+01 0.726E-04 -.478E-02 -.729E-03
-.315E+01 -.433E+03 0.104E+02 0.256E+02 0.455E+03 -.170E+02 -.224E+02 -.213E+02 0.659E+01 0.187E-03 0.850E-02 0.116E-02
-.130E+02 -.354E+03 -.694E+02 0.386E+02 0.362E+03 0.623E+02 -.270E+02 -.461E+01 0.551E+01 -.180E-03 0.100E-01 -.263E-02
0.262E+02 0.622E+03 0.504E+02 -.501E+02 -.643E+03 -.568E+02 0.238E+02 0.210E+02 0.642E+01 0.879E-04 -.517E-02 0.456E-04
0.259E+02 0.617E+03 -.504E+02 -.495E+02 -.638E+03 0.564E+02 0.236E+02 0.207E+02 -.596E+01 0.941E-04 -.414E-02 0.614E-03
0.399E+02 -.326E+03 0.517E+02 -.690E+02 0.327E+03 -.329E+02 0.291E+02 -.150E+01 -.187E+02 0.752E-04 0.968E-02 0.478E-03
-.458E+02 -.442E+03 -.249E+02 0.682E+02 0.462E+03 0.302E+02 -.224E+02 -.206E+02 -.523E+01 -.351E-03 0.790E-02 0.951E-03
0.258E+02 0.620E+03 0.502E+02 -.494E+02 -.641E+03 -.564E+02 0.236E+02 0.210E+02 0.617E+01 0.568E-04 -.376E-02 0.489E-04
0.261E+02 0.622E+03 -.500E+02 -.499E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.650E+01 0.547E-04 -.481E-02 -.715E-03
-.448E+02 -.451E+03 0.645E+01 0.669E+02 0.473E+03 -.131E+02 -.220E+02 -.215E+02 0.660E+01 -.211E-03 0.813E-02 0.105E-02
-.698E+00 -.206E+03 -.122E+02 -.150E+01 0.202E+03 -.480E+01 0.224E+01 0.370E+01 0.169E+02 -.540E-04 0.106E-01 -.272E-02
0.260E+02 0.622E+03 0.506E+02 -.498E+02 -.643E+03 -.571E+02 0.237E+02 0.211E+02 0.647E+01 0.539E-04 -.516E-02 0.589E-04
0.259E+02 0.618E+03 -.504E+02 -.496E+02 -.639E+03 0.564E+02 0.236E+02 0.208E+02 -.599E+01 0.838E-04 -.415E-02 0.606E-03
0.405E+02 -.861E+02 0.310E+02 -.456E+02 0.870E+02 -.354E+02 0.512E+01 -.922E+00 0.449E+01 -.278E-03 0.125E-02 -.756E-04
-.411E+02 0.109E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.816E+00 -.466E+01 0.143E-04 -.665E-03 0.586E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.865E+00 0.470E+01 0.221E-04 -.848E-03 -.995E-04
0.411E+02 -.851E+02 -.291E+02 -.461E+02 0.862E+02 0.335E+02 0.505E+01 -.104E+01 -.445E+01 0.167E-03 0.130E-02 0.611E-04
0.330E+02 -.120E+03 -.364E+01 -.351E+02 0.122E+03 0.280E+01 0.360E+01 -.474E+01 0.180E+01 0.585E-04 0.173E-02 -.348E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.528E+01 0.848E+00 -.471E+01 0.346E-04 -.866E-03 -.197E-04
-.412E+02 0.108E+03 0.304E+02 0.464E+02 -.109E+03 -.351E+02 -.527E+01 0.853E+00 0.465E+01 0.346E-04 -.689E-03 0.634E-04
-.379E+02 -.117E+03 0.185E+02 0.435E+02 0.122E+03 -.185E+02 -.568E+01 -.568E+01 -.192E+00 0.241E-03 0.203E-02 0.119E-03
0.379E+02 -.829E+02 0.288E+02 -.431E+02 0.839E+02 -.331E+02 0.518E+01 -.979E+00 0.434E+01 -.280E-03 0.135E-02 -.541E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.820E+00 -.468E+01 0.414E-04 -.678E-03 0.748E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.858E+00 0.470E+01 0.239E-04 -.849E-03 -.105E-03
0.340E+02 -.845E+02 -.331E+02 -.390E+02 0.854E+02 0.375E+02 0.498E+01 -.926E+00 -.441E+01 0.572E-04 0.130E-02 0.705E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.857E+00 -.470E+01 0.468E-04 -.873E-03 -.113E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 0.513E-04 -.692E-03 0.373E-04
0.196E+02 -.119E+03 -.236E+02 -.199E+02 0.121E+03 0.236E+02 0.281E+00 -.392E+01 -.232E+00 0.117E-02 0.513E-02 -.159E-02
0.179E+02 -.471E+03 -.255E+02 -.185E+02 0.476E+03 0.258E+02 0.258E+00 -.486E+01 0.444E+00 0.190E-02 0.178E-01 -.307E-02
-.216E+03 -.747E+03 -.622E+02 0.257E+03 0.761E+03 0.560E+02 -.409E+02 -.140E+02 0.627E+01 -.207E-02 0.145E-01 -.431E-02
-.167E+02 -.759E+03 0.342E+03 0.198E+02 0.779E+03 -.383E+03 -.271E+01 -.204E+02 0.423E+02 0.321E-02 0.138E-01 0.594E-02
0.499E+02 -.779E+03 -.332E+03 -.604E+02 0.796E+03 0.375E+03 0.106E+02 -.171E+02 -.431E+02 -.765E-03 0.129E-01 -.496E-02
0.213E+03 -.736E+03 0.325E+02 -.252E+03 0.748E+03 -.246E+02 0.386E+02 -.125E+02 -.776E+01 0.136E-02 0.137E-01 0.117E-02
0.117E+03 -.808E+03 -.155E+03 -.120E+03 0.819E+03 0.158E+03 0.340E+01 -.116E+02 -.401E+01 0.108E-01 -.487E-02 -.139E-01
-.179E+03 -.768E+03 0.238E+03 0.184E+03 0.769E+03 -.244E+03 -.520E+01 -.226E+00 0.618E+01 -.996E-02 0.125E-01 0.145E-01
-----------------------------------------------------------------------------------------------
-.885E+02 0.213E+02 0.128E+02 0.114E-12 0.296E-11 -.284E-13 0.884E+02 -.215E+02 -.128E+02 0.731E-02 0.139E+00 -.874E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50028 7.77583 0.68363 -0.001135 -0.005148 -0.014330
6.50341 9.75371 4.81795 -0.002368 -0.004211 0.011424
0.75184 7.77418 2.09195 0.002657 -0.004366 0.014675
0.75476 9.70245 3.44563 -0.005202 0.002685 -0.008044
6.55639 13.70685 4.72389 0.018910 -0.017399 -0.015801
0.79125 13.60642 3.33158 0.005962 0.011762 -0.029046
6.50230 11.60576 0.71038 -0.004819 0.004829 -0.014314
6.47232 5.80390 4.79121 0.004579 0.003133 0.009980
0.75921 11.60606 2.08948 0.001589 -0.002915 0.014511
0.72467 5.78693 3.40342 0.002079 0.000293 -0.010678
2.65823 16.63752 5.68163 -0.373105 0.707722 -0.338958
6.50084 7.79021 6.11645 0.005230 -0.000591 -0.010406
6.50728 9.71276 10.17579 -0.003986 0.006702 0.008970
0.75302 7.80069 7.51716 0.007087 -0.005026 0.026192
0.76163 9.77934 8.80339 -0.003383 -0.019541 -0.025593
6.51860 13.59627 10.29279 -0.091001 -0.025574 0.075282
0.75997 13.68687 8.91730 -0.171974 -1.132022 0.679301
6.51511 11.75216 6.09160 -0.006286 -0.016514 -0.017848
6.47225 5.78501 10.21710 0.006418 -0.000318 0.005464
0.76207 11.76842 7.50259 -0.020103 -0.088489 0.029928
0.72525 5.80752 8.83206 0.005477 0.005429 -0.018001
2.66748 7.77527 0.68433 0.001413 -0.004114 -0.014553
2.67416 9.74374 4.81292 -0.001212 -0.002684 0.006885
4.58431 7.77555 2.09014 -0.000379 -0.002350 0.018386
4.59073 9.70468 3.44321 0.000941 0.001896 -0.006528
2.71011 13.65019 4.69960 0.004986 0.085358 -0.008657
4.64066 13.63988 3.34947 0.019030 -0.078158 -0.075031
2.68352 11.60234 0.72039 0.015404 0.022124 -0.013241
2.64096 5.79933 4.79057 0.003763 0.000974 0.005511
4.59950 11.62460 2.11067 -0.001344 -0.031904 0.008755
4.55676 5.78766 3.40186 0.002549 0.004032 -0.007721
2.66772 7.78421 6.11622 0.001897 -0.001017 -0.011006
2.67658 9.71310 10.17889 0.000467 0.006051 0.013233
4.58419 7.79437 7.51438 0.005946 -0.000773 0.017548
4.59196 9.76704 8.80385 -0.002419 -0.000350 -0.012143
2.67663 13.59195 10.30734 0.010055 -0.053593 0.064785
4.58359 13.66965 8.91463 -0.017165 0.009965 0.010794
2.68041 11.73028 6.09857 0.000495 -0.003601 0.000792
2.64033 5.78472 10.21802 0.002917 0.000008 0.005801
4.59867 11.75039 7.50023 -0.002117 0.011296 0.033024
4.55606 5.80427 8.83200 0.004493 0.000111 -0.011432
4.59983 16.70955 8.02175 -0.132142 0.020508 0.072908
2.68752 14.99318 5.65467 0.439821 0.209270 -0.139465
0.85865 14.93061 2.29360 -0.013580 -0.034007 0.010237
2.55698 4.50198 5.86554 0.006087 0.004010 0.005043
0.64002 4.47888 2.34135 0.001979 0.000330 -0.008192
2.76893 14.91350 0.50057 0.003702 -0.030591 -0.012576
0.90433 15.08337 8.18006 -1.363270 3.625917 -1.674282
2.55622 4.47877 0.44522 0.003733 0.002061 0.006849
0.64205 4.52001 7.74538 0.002455 -0.004353 -0.007062
6.51837 15.05767 5.67131 0.024640 0.111674 0.074844
4.71324 14.92600 2.26927 -0.038367 0.008467 0.088560
6.38812 4.50893 5.86883 0.004061 0.003834 0.004440
4.47365 4.47959 2.33966 0.002712 0.004623 -0.005554
6.60556 14.92684 0.47848 0.026174 -0.028535 -0.025578
4.54200 15.06069 8.05128 0.040034 0.177260 -0.070202
6.38924 4.47934 0.44467 0.001847 0.003743 0.007758
4.47247 4.51559 7.74703 0.003350 -0.002362 -0.007058
0.09293 15.03020 1.64210 0.005614 0.003967 0.008931
7.14861 4.42554 6.52134 -0.000523 -0.007066 -0.003562
1.39846 4.38940 1.68917 -0.000568 -0.005955 0.002941
2.00565 15.02979 1.15351 0.002858 0.010416 -0.001731
0.26013 15.86417 7.88420 1.529107 -2.224144 0.963550
7.14686 4.39214 1.09843 -0.000281 -0.007743 -0.005621
1.40348 4.43124 7.09483 -0.002134 -0.007705 0.004195
7.23208 15.73203 5.67543 -0.029775 -0.017985 -0.123421
3.93289 15.03419 1.63509 0.001298 0.011295 0.008346
3.31639 4.41815 6.51883 0.000991 -0.006854 -0.004168
5.23152 4.39102 1.68642 -0.001566 -0.005722 0.005731
5.84259 15.02871 1.13754 -0.008553 0.021970 -0.005932
3.31503 4.39031 1.09721 -0.001740 -0.006482 -0.003000
5.23349 4.43013 7.09541 -0.000368 -0.008971 0.004053
3.48150 18.54068 6.95308 0.075141 -1.845848 -0.191134
3.56903 17.37248 6.87836 -0.298113 0.258276 0.657420
6.15588 17.07779 7.81837 0.138682 -0.093039 0.009681
2.77373 17.24934 4.18878 0.372113 -0.560603 0.541926
4.26217 17.24081 9.49156 0.063380 -0.050781 0.025163
1.09920 16.92594 5.96619 -0.849344 0.035414 0.123861
3.27562 20.06503 7.20814 0.352333 -0.463565 -0.438687
4.35067 19.29082 5.82786 0.211866 1.515562 -0.297123
-----------------------------------------------------------------------------------
total drift: -0.026693 0.004485 0.011223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.3199878613 eV
energy without entropy= -443.2811879466 energy(sigma->0) = -443.30705456
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.926 0.061 1.710
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.925 0.167 1.796
6 0.710 0.928 0.151 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.149 1.772
11 0.629 0.947 0.472 2.047
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.713 0.924 0.152 1.788
17 0.707 0.944 0.201 1.852
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.773
20 0.727 0.919 0.055 1.701
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.704 0.921 0.169 1.794
27 0.710 0.924 0.152 1.785
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.713 0.922 0.152 1.787
37 0.705 0.914 0.172 1.790
38 0.725 0.921 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.628 0.950 0.480 2.058
43 1.238 2.967 0.005 4.210
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.237 2.948 0.008 4.192
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.243 2.945 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.190
56 1.236 2.972 0.005 4.212
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.143
63 0.123 0.004 0.000 0.127
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.111 0.003 0.000 0.114
74 0.968 2.218 0.007 3.193
75 1.472 3.754 0.005 5.231
76 1.475 3.740 0.005 5.220
77 1.474 3.750 0.006 5.230
78 1.470 3.765 0.005 5.240
79 1.497 3.570 0.001 5.068
80 1.500 3.573 0.002 5.075
--------------------------------------------------
tot 61.77 110.36 5.03 177.17
total amount of memory used by VASP MPI-rank0 810234. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9219. 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): 840.569
User time (sec): 838.633
System time (sec): 1.936
Elapsed time (sec): 840.687
Maximum memory used (kb): 1586948.
Average memory used (kb): N/A
Minor page faults: 180770
Major page faults: 0
Voluntary context switches: 9410