iterations/neb0_image02_iter22_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 13:01:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 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 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.36 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.339 0.658 0.524- 76 1.59 43 1.62 78 1.62 74 1.68
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 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- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.848 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.098 0.541 0.823- 48 1.64 16 2.36 36 2.37 20 2.41
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 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.39
27 0.606 0.538 0.308- 52 1.68 30 2.36 5 2.36 26 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.37
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.659 0.742- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.362 0.594 0.519- 11 1.62 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 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.597 0.747- 63 0.98 17 1.64
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 66 0.98 5 1.65
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.742- 42 1.62 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.025 0.623 0.735- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.640- 74 1.04
74 0.465 0.683 0.635- 73 1.04 11 1.68 42 1.69
75 0.805 0.673 0.721- 42 1.61
76 0.378 0.680 0.389- 11 1.59
77 0.559 0.681 0.876- 42 1.60
78 0.134 0.670 0.546- 11 1.62
79 0.431 0.793 0.662- 80 1.67
80 0.571 0.779 0.548- 79 1.67
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)
0.848076680 0.306875600 0.063176560
0.848412320 0.385073190 0.444728890
0.097953900 0.306842560 0.193102220
0.098225870 0.383032910 0.317923860
0.854884430 0.541132660 0.435636660
0.103362730 0.537211780 0.307967330
0.848782250 0.458139500 0.065314630
0.844502670 0.229067240 0.442055140
0.099189420 0.458213780 0.192938550
0.094480300 0.228381600 0.314142540
0.339376610 0.657627600 0.523784500
0.848243630 0.307493270 0.564356500
0.849142430 0.383343570 0.939050600
0.098216020 0.307760670 0.693546570
0.099209910 0.385741210 0.812062050
0.848413770 0.536833090 0.949294000
0.098169930 0.541464090 0.822951600
0.849916920 0.463933660 0.562347960
0.844557940 0.228307760 0.942711090
0.098897140 0.464234830 0.692695080
0.094566380 0.229153920 0.814945890
0.347944220 0.306849450 0.063232520
0.348688150 0.384764230 0.444281900
0.598008340 0.306838640 0.192934440
0.598834730 0.383013250 0.317704280
0.354764350 0.539930340 0.434164560
0.605682870 0.537615730 0.307946000
0.349823960 0.458073940 0.066097580
0.344576780 0.228908590 0.441967710
0.600001210 0.458451710 0.193763420
0.594541040 0.228377610 0.313986580
0.348064600 0.307285860 0.564358740
0.348976230 0.383360870 0.939377530
0.598175510 0.307629010 0.693373540
0.599052530 0.385498360 0.812347190
0.348626770 0.536585970 0.950325140
0.597148050 0.540004420 0.823320670
0.349560290 0.463312600 0.563236740
0.344428180 0.228286260 0.942801460
0.599926830 0.463954490 0.692521910
0.594490060 0.229078160 0.815009120
0.603029370 0.658791210 0.742007120
0.361791810 0.593928040 0.518931970
0.111620060 0.589534380 0.212191560
0.333609750 0.177707940 0.541392040
0.083382740 0.176717270 0.215992920
0.361346980 0.588663020 0.046257360
0.119439620 0.597084650 0.747464700
0.333438150 0.176683040 0.041113090
0.083639120 0.178215060 0.714780260
0.847385620 0.595185490 0.521156160
0.613863450 0.589265240 0.210506420
0.833529930 0.177935600 0.541663910
0.583625910 0.176701550 0.215879140
0.862203030 0.589240950 0.044411440
0.591767840 0.594786620 0.742375100
0.833635690 0.176730840 0.041085800
0.583521930 0.178126120 0.714891480
0.011995300 0.593290180 0.151920790
0.932804200 0.174650960 0.601833510
0.182423310 0.173227220 0.155868810
0.261685370 0.593324470 0.106087010
0.025352490 0.623041600 0.735320680
0.932554430 0.173310730 0.101361800
0.183008620 0.174791490 0.654755770
0.942438870 0.620988540 0.520845860
0.513016590 0.593309890 0.151163600
0.432760700 0.174407480 0.601627250
0.682566130 0.173233510 0.155651620
0.762423780 0.593368330 0.104573510
0.432471120 0.173218140 0.101261220
0.682876110 0.174789530 0.654807860
0.456412460 0.724386790 0.639639220
0.464981160 0.683364690 0.635446730
0.805246780 0.673461840 0.721336930
0.378234610 0.679567360 0.388839100
0.558687540 0.680956630 0.876292080
0.133504330 0.669562540 0.546055970
0.430990210 0.792588910 0.661861240
0.570881590 0.778612450 0.548117050
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)
0.84807668 0.30687560 0.06317656
0.84841232 0.38507319 0.44472889
0.09795390 0.30684256 0.19310222
0.09822587 0.38303291 0.31792386
0.85488443 0.54113266 0.43563666
0.10336273 0.53721178 0.30796733
0.84878225 0.45813950 0.06531463
0.84450267 0.22906724 0.44205514
0.09918942 0.45821378 0.19293855
0.09448030 0.22838160 0.31414254
0.33937661 0.65762760 0.52378450
0.84824363 0.30749327 0.56435650
0.84914243 0.38334357 0.93905060
0.09821602 0.30776067 0.69354657
0.09920991 0.38574121 0.81206205
0.84841377 0.53683309 0.94929400
0.09816993 0.54146409 0.82295160
0.84991692 0.46393366 0.56234796
0.84455794 0.22830776 0.94271109
0.09889714 0.46423483 0.69269508
0.09456638 0.22915392 0.81494589
0.34794422 0.30684945 0.06323252
0.34868815 0.38476423 0.44428190
0.59800834 0.30683864 0.19293444
0.59883473 0.38301325 0.31770428
0.35476435 0.53993034 0.43416456
0.60568287 0.53761573 0.30794600
0.34982396 0.45807394 0.06609758
0.34457678 0.22890859 0.44196771
0.60000121 0.45845171 0.19376342
0.59454104 0.22837761 0.31398658
0.34806460 0.30728586 0.56435874
0.34897623 0.38336087 0.93937753
0.59817551 0.30762901 0.69337354
0.59905253 0.38549836 0.81234719
0.34862677 0.53658597 0.95032514
0.59714805 0.54000442 0.82332067
0.34956029 0.46331260 0.56323674
0.34442818 0.22828626 0.94280146
0.59992683 0.46395449 0.69252191
0.59449006 0.22907816 0.81500912
0.60302937 0.65879121 0.74200712
0.36179181 0.59392804 0.51893197
0.11162006 0.58953438 0.21219156
0.33360975 0.17770794 0.54139204
0.08338274 0.17671727 0.21599292
0.36134698 0.58866302 0.04625736
0.11943962 0.59708465 0.74746470
0.33343815 0.17668304 0.04111309
0.08363912 0.17821506 0.71478026
0.84738562 0.59518549 0.52115616
0.61386345 0.58926524 0.21050642
0.83352993 0.17793560 0.54166391
0.58362591 0.17670155 0.21587914
0.86220303 0.58924095 0.04441144
0.59176784 0.59478662 0.74237510
0.83363569 0.17673084 0.04108580
0.58352193 0.17812612 0.71489148
0.01199530 0.59329018 0.15192079
0.93280420 0.17465096 0.60183351
0.18242331 0.17322722 0.15586881
0.26168537 0.59332447 0.10608701
0.02535249 0.62304160 0.73532068
0.93255443 0.17331073 0.10136180
0.18300862 0.17479149 0.65475577
0.94243887 0.62098854 0.52084586
0.51301659 0.59330989 0.15116360
0.43276070 0.17440748 0.60162725
0.68256613 0.17323351 0.15565162
0.76242378 0.59336833 0.10457351
0.43247112 0.17321814 0.10126122
0.68287611 0.17478953 0.65480786
0.45641246 0.72438679 0.63963922
0.46498116 0.68336469 0.63544673
0.80524678 0.67346184 0.72133693
0.37823461 0.67956736 0.38883910
0.55868754 0.68095663 0.87629208
0.13350433 0.66956254 0.54605597
0.43099021 0.79258891 0.66186124
0.57088159 0.77861245 0.54811705
position of ions in cartesian coordinates (Angst):
6.49889641 7.77199282 0.68466081
6.50146845 9.75244062 4.81964261
0.75063053 7.77115604 2.09269896
0.75271466 9.70076809 3.44542353
6.55106488 13.70483397 4.72110775
0.79207894 13.60553298 3.33752203
6.50430326 11.60293260 0.70783163
6.47150841 5.80140273 4.79066649
0.76009844 11.60481384 2.09092523
0.72401199 5.78403808 3.40444438
2.60067690 16.65520812 5.67638881
6.50017576 7.78763605 6.11607812
6.50706336 9.70863592 10.17673551
0.75263918 7.79440828 7.51614450
0.76025546 9.76935903 8.80052757
6.50147956 13.59594220 10.28774589
0.75228599 13.71322784 8.91854046
6.51299835 11.74967666 6.09431105
6.47193195 5.78216799 10.21640519
0.75785867 11.75730415 7.50691668
0.72467163 5.80359801 8.83178050
2.66633135 7.77133054 0.68526726
2.67203216 9.74461584 4.81479846
4.58259771 7.77105676 2.09088069
4.58893042 9.70027017 3.44304389
2.71859469 13.67438378 4.70515422
4.64140840 13.61576350 3.33729087
2.68073599 11.60127222 0.71631666
2.64052632 5.79738473 4.78971898
4.59786927 11.61083970 2.09986456
4.55602744 5.78393703 3.40275420
2.66725384 7.78238315 6.11610240
2.67423975 9.70907407 10.18027853
4.58387875 7.79107383 7.51426933
4.59059944 9.76320857 8.80361771
2.67156180 13.58968359 10.29892063
4.57600522 13.67625994 8.92254016
2.67871546 11.73394757 6.10394299
2.63938759 5.78162348 10.21738455
4.59729929 11.75020420 7.50503999
4.55563678 5.80167930 8.83246574
4.62107437 16.68467794 8.04132408
2.77244682 15.04194033 5.62380068
0.85535568 14.93066561 2.29957511
2.55648488 4.50066683 5.86720630
0.63897027 4.47557692 2.34077143
2.76903804 14.90859738 0.50130304
0.91527775 15.12188526 8.10046929
2.55516989 4.47471001 0.44555325
0.64093494 4.51351025 7.74625952
6.49360074 15.07378676 5.64790481
4.70409700 14.92384932 2.28131281
6.38742321 4.50643259 5.87015263
4.47238371 4.47517880 2.33953837
6.60714804 14.92323415 0.48129832
4.53477613 15.06368490 8.04531198
6.38823366 4.47592060 0.44525750
4.47158690 4.51125774 7.74746484
0.09192118 15.02578576 1.64640510
7.14817187 4.42324514 6.52222622
1.39792807 4.38718722 1.68919082
2.00532116 15.02665419 1.14969251
0.19427867 15.77927617 7.96886139
7.14625785 4.38930221 1.09848418
1.40241336 4.42680423 7.09575852
7.22200330 15.72727996 5.64454200
3.93129743 15.02628494 1.63819924
3.31628852 4.41707872 6.51999093
5.23057251 4.38734652 1.68683708
5.84252967 15.02776500 1.13329032
3.31406944 4.38695726 1.09739417
5.23294792 4.42675459 7.09632303
3.49753432 18.34596472 6.93193653
3.56319713 17.30703081 6.88650143
6.17068660 17.05622925 7.81731586
2.89844964 17.21085887 4.21395042
4.28127849 17.24604380 9.49660511
1.02305703 16.95747480 5.91775052
3.30272108 20.07326525 7.17276234
4.37472271 19.71929463 5.94008698
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2352
Maximum index for augmentation-charges 4217 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090248E+04 (-0.1160851E+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 = 22065.42868598
-Hartree energ DENC = -36246.76623727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80521119
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01709308
eigenvalues EBANDS = -538.32398516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.24812070 eV
energy without entropy = 2090.23102762 energy(sigma->0) = 2090.24242300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2232449E+04 (-0.2145314E+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 = 22065.42868598
-Hartree energ DENC = -36246.76623727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80521119
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00639609
eigenvalues EBANDS = -2770.76180339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.20039452 eV
energy without entropy = -142.20679062 energy(sigma->0) = -142.20252655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3201673E+03 (-0.3158638E+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 = 22065.42868598
-Hartree energ DENC = -36246.76623727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80521119
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02884534
eigenvalues EBANDS = -3090.89385649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.36768905 eV
energy without entropy = -462.33884371 energy(sigma->0) = -462.35807394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1363429E+02 (-0.1349420E+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 = 22065.42868598
-Hartree energ DENC = -36246.76623727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80521119
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03155404
eigenvalues EBANDS = -3104.52543824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.00197950 eV
energy without entropy = -475.97042546 energy(sigma->0) = -475.99146149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4942880E+00 (-0.4939383E+00)
number of electron 325.9999835 magnetization
augmentation part 12.3531152 magnetization
Broyden mixing:
rms(total) = 0.43458E+01 rms(broyden)= 0.43428E+01
rms(prec ) = 0.45496E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36246.76623727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80521119
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03129982
eigenvalues EBANDS = -3105.01998043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.49626747 eV
energy without entropy = -476.46496765 energy(sigma->0) = -476.48583420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2071017E+02 (-0.1722976E+02)
number of electron 325.9999867 magnetization
augmentation part 7.8889874 magnetization
Broyden mixing:
rms(total) = 0.40762E+01 rms(broyden)= 0.40744E+01
rms(prec ) = 0.44736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5462
0.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36634.12509082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.08733055
PAW double counting = 19980.26714412 -19311.87310182
entropy T*S EENTRO = 0.01838475
eigenvalues EBANDS = -2717.47132767
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.78610071 eV
energy without entropy = -455.80448546 energy(sigma->0) = -455.79222896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3028333E+01 (-0.4225345E+01)
number of electron 325.9999858 magnetization
augmentation part 9.6241841 magnetization
Broyden mixing:
rms(total) = 0.21988E+01 rms(broyden)= 0.21964E+01
rms(prec ) = 0.23404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
1.1646 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36673.83563878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50355189
PAW double counting = 23651.83109458 -22981.39346596
entropy T*S EENTRO = -0.02205393
eigenvalues EBANDS = -2675.15181603
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.75776804 eV
energy without entropy = -452.73571411 energy(sigma->0) = -452.75041673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.7000280E+01 (-0.9692291E+00)
number of electron 325.9999860 magnetization
augmentation part 9.6779339 magnetization
Broyden mixing:
rms(total) = 0.13342E+01 rms(broyden)= 0.13340E+01
rms(prec ) = 0.14806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
0.4089 0.9415 2.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36720.79436764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38411510
PAW double counting = 29165.28600049 -28495.81986369
entropy T*S EENTRO = -0.00123817
eigenvalues EBANDS = -2625.12269449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75748821 eV
energy without entropy = -445.75625004 energy(sigma->0) = -445.75707548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2807954E+01 (-0.6507537E+01)
number of electron 325.9999879 magnetization
augmentation part 8.0705242 magnetization
Broyden mixing:
rms(total) = 0.21981E+01 rms(broyden)= 0.21936E+01
rms(prec ) = 0.24732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9095
1.9134 1.0010 0.3618 0.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36745.08486052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02126610
PAW double counting = 34975.80892836 -34307.53868888
entropy T*S EENTRO = -0.04492138
eigenvalues EBANDS = -2609.03772601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.56544216 eV
energy without entropy = -448.52052077 energy(sigma->0) = -448.55046836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2668575E+01 (-0.3066707E+01)
number of electron 325.9999880 magnetization
augmentation part 8.8658964 magnetization
Broyden mixing:
rms(total) = 0.10282E+01 rms(broyden)= 0.10235E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
1.9356 0.9895 0.3735 0.2670 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36752.76758029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08955468
PAW double counting = 34689.21610491 -34020.36285077
entropy T*S EENTRO = 0.00314323
eigenvalues EBANDS = -2598.38579885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89686691 eV
energy without entropy = -445.90001014 energy(sigma->0) = -445.89791465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1575652E+00 (-0.2944166E-01)
number of electron 325.9999880 magnetization
augmentation part 8.9101379 magnetization
Broyden mixing:
rms(total) = 0.97875E+00 rms(broyden)= 0.97858E+00
rms(prec ) = 0.10219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8355
1.9279 0.6842 0.6842 0.9172 0.3998 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36752.33466785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27793879
PAW double counting = 34739.68901900 -34070.80677638
entropy T*S EENTRO = 0.00321359
eigenvalues EBANDS = -2598.87858900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.73930168 eV
energy without entropy = -445.74251527 energy(sigma->0) = -445.74037287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2153156E+00 (-0.1455459E-01)
number of electron 325.9999881 magnetization
augmentation part 8.8600012 magnetization
Broyden mixing:
rms(total) = 0.85732E+00 rms(broyden)= 0.85731E+00
rms(prec ) = 0.90276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.4197 2.4197 1.0619 1.0619 0.4620 0.4620 0.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36755.86370502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80495650
PAW double counting = 34561.18960556 -33892.34976221
entropy T*S EENTRO = 0.00450272
eigenvalues EBANDS = -2595.62014382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52398610 eV
energy without entropy = -445.52848882 energy(sigma->0) = -445.52548701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1855041E+00 (-0.1297716E+00)
number of electron 325.9999881 magnetization
augmentation part 8.6144355 magnetization
Broyden mixing:
rms(total) = 0.10364E+01 rms(broyden)= 0.10348E+01
rms(prec ) = 0.11620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0869
2.4400 2.4400 0.9255 0.9255 0.5394 0.5394 0.4428 0.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36749.17527928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.58649223
PAW double counting = 34120.36636474 -33451.31700862
entropy T*S EENTRO = -0.07818589
eigenvalues EBANDS = -2604.40243359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70949024 eV
energy without entropy = -445.63130434 energy(sigma->0) = -445.68342827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6094960E+00 (-0.5030346E-01)
number of electron 325.9999883 magnetization
augmentation part 8.8224042 magnetization
Broyden mixing:
rms(total) = 0.52732E+00 rms(broyden)= 0.52526E+00
rms(prec ) = 0.58256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
2.2345 2.2345 1.0441 0.8600 0.8600 0.6163 0.4540 0.4540 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36752.23134292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39491348
PAW double counting = 34188.49642635 -33519.29049172
entropy T*S EENTRO = 0.01590559
eigenvalues EBANDS = -2600.79596522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09999427 eV
energy without entropy = -445.11589986 energy(sigma->0) = -445.10529614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3026713E+00 (-0.1815765E-01)
number of electron 325.9999882 magnetization
augmentation part 8.8773659 magnetization
Broyden mixing:
rms(total) = 0.40090E+00 rms(broyden)= 0.40075E+00
rms(prec ) = 0.45790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9843
2.1902 2.0515 0.9550 0.9550 1.1933 0.7422 0.4534 0.4534 0.4244 0.4244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36752.44364944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85451907
PAW double counting = 34337.45653957 -33668.09516845
entropy T*S EENTRO = 0.00458722
eigenvalues EBANDS = -2599.88471113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79732297 eV
energy without entropy = -444.80191019 energy(sigma->0) = -444.79885204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2223683E+00 (-0.9895852E-02)
number of electron 325.9999882 magnetization
augmentation part 8.9225014 magnetization
Broyden mixing:
rms(total) = 0.34484E+00 rms(broyden)= 0.34482E+00
rms(prec ) = 0.40284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9943
2.5286 1.4902 1.4902 1.0651 1.0651 0.6908 0.6908 0.6268 0.4672 0.4672
0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36754.63638607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64045479
PAW double counting = 34384.12157351 -33714.70055687
entropy T*S EENTRO = 0.01962971
eigenvalues EBANDS = -2597.33022988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57495464 eV
energy without entropy = -444.59458434 energy(sigma->0) = -444.58149787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1756324E+00 (-0.3570888E-02)
number of electron 325.9999878 magnetization
augmentation part 9.0694443 magnetization
Broyden mixing:
rms(total) = 0.24133E+00 rms(broyden)= 0.23960E+00
rms(prec ) = 0.25126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9808
2.4659 1.4405 1.4405 1.1683 1.0213 1.0213 0.8587 0.5187 0.5187 0.4763
0.4763 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36760.95166481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59476769
PAW double counting = 34621.12955506 -33951.68621374
entropy T*S EENTRO = -0.02306900
eigenvalues EBANDS = -2590.77325761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39932223 eV
energy without entropy = -444.37625323 energy(sigma->0) = -444.39163256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5234238E-01 (-0.4070597E-02)
number of electron 325.9999878 magnetization
augmentation part 9.0447993 magnetization
Broyden mixing:
rms(total) = 0.16947E+00 rms(broyden)= 0.16945E+00
rms(prec ) = 0.19505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
2.4734 1.9968 1.9968 1.5623 0.9344 0.9344 0.7917 0.7917 0.5492 0.5492
0.4649 0.4649 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36764.34212883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55638996
PAW double counting = 34805.80324983 -34136.35565624
entropy T*S EENTRO = -0.02433635
eigenvalues EBANDS = -2587.29505840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.34697985 eV
energy without entropy = -444.32264350 energy(sigma->0) = -444.33886773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.3389205E-01 (-0.3943768E-01)
number of electron 325.9999873 magnetization
augmentation part 9.2148550 magnetization
Broyden mixing:
rms(total) = 0.23714E+00 rms(broyden)= 0.23439E+00
rms(prec ) = 0.24992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
2.4342 2.0727 2.0727 1.6397 0.9080 0.9080 0.8197 0.8197 0.7715 0.4831
0.4831 0.4827 0.4315 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36771.89188945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45403545
PAW double counting = 34973.97978088 -34304.47285324
entropy T*S EENTRO = -0.04653671
eigenvalues EBANDS = -2579.64618491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31308780 eV
energy without entropy = -444.26655109 energy(sigma->0) = -444.29757557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2769631E-01 (-0.2637812E-02)
number of electron 325.9999874 magnetization
augmentation part 9.2050414 magnetization
Broyden mixing:
rms(total) = 0.15517E+00 rms(broyden)= 0.15517E+00
rms(prec ) = 0.16510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
2.1645 2.1645 2.4087 1.6783 0.9320 0.9320 0.8117 0.7510 0.7510 0.6048
0.4622 0.4622 0.3606 0.4170 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36771.77323944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40984880
PAW double counting = 34970.32646974 -34300.79851316
entropy T*S EENTRO = -0.03688214
eigenvalues EBANDS = -2579.72363547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28539149 eV
energy without entropy = -444.24850935 energy(sigma->0) = -444.27309744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2337184E-02 (-0.4209449E-03)
number of electron 325.9999874 magnetization
augmentation part 9.2034968 magnetization
Broyden mixing:
rms(total) = 0.11596E+00 rms(broyden)= 0.11595E+00
rms(prec ) = 0.12544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
2.2404 2.2404 2.3580 2.3580 1.0150 1.0150 0.9557 0.9557 0.6760 0.6760
0.6317 0.4948 0.4948 0.4564 0.4564 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36772.73460680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37570997
PAW double counting = 34996.26679348 -34326.72901369
entropy T*S EENTRO = -0.03449767
eigenvalues EBANDS = -2578.74267414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28772867 eV
energy without entropy = -444.25323100 energy(sigma->0) = -444.27622945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5487596E-02 (-0.3830678E-03)
number of electron 325.9999875 magnetization
augmentation part 9.1708438 magnetization
Broyden mixing:
rms(total) = 0.24939E-01 rms(broyden)= 0.23223E-01
rms(prec ) = 0.25480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
2.1916 2.1916 2.4774 2.4774 1.0047 1.0047 1.0293 1.0293 0.7761 0.7761
0.7381 0.5805 0.4922 0.4922 0.4539 0.4539 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36774.56835587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37534865
PAW double counting = 34992.38217611 -34322.82317046
entropy T*S EENTRO = -0.02142395
eigenvalues EBANDS = -2576.94835094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29321627 eV
energy without entropy = -444.27179232 energy(sigma->0) = -444.28607495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5486722E-02 (-0.9686408E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1763459 magnetization
Broyden mixing:
rms(total) = 0.28585E-01 rms(broyden)= 0.28579E-01
rms(prec ) = 0.32142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
2.2169 2.2169 2.4436 2.4436 1.0185 1.0185 1.1049 1.1049 0.8006 0.8006
0.7597 0.7597 0.4945 0.4945 0.5732 0.4555 0.4555 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36775.47420567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38228413
PAW double counting = 35000.73217216 -34331.17104296
entropy T*S EENTRO = -0.02322507
eigenvalues EBANDS = -2576.05524577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29870299 eV
energy without entropy = -444.27547792 energy(sigma->0) = -444.29096130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9678601E-03 (-0.6002596E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1661981 magnetization
Broyden mixing:
rms(total) = 0.13253E-01 rms(broyden)= 0.13043E-01
rms(prec ) = 0.13915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
2.2230 2.2230 2.5115 2.3362 1.3870 1.0190 1.0190 1.0345 1.0345 1.0233
0.6874 0.6874 0.7508 0.4945 0.4945 0.5556 0.4554 0.4554 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36775.57977936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41165299
PAW double counting = 34983.64621836 -34314.09395546
entropy T*S EENTRO = -0.02067464
eigenvalues EBANDS = -2575.97175720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29773513 eV
energy without entropy = -444.27706049 energy(sigma->0) = -444.29084358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9265887E-03 (-0.7808900E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1626693 magnetization
Broyden mixing:
rms(total) = 0.71516E-02 rms(broyden)= 0.71317E-02
rms(prec ) = 0.77569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
2.2451 2.2451 2.5244 2.5244 2.1044 1.0496 1.0496 1.0644 1.0644 1.0511
0.7293 0.7293 0.8659 0.8659 0.4946 0.4946 0.5668 0.4554 0.4554 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36776.32671428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43748218
PAW double counting = 34980.99583529 -34311.45096833
entropy T*S EENTRO = -0.02081464
eigenvalues EBANDS = -2575.24404214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29866172 eV
energy without entropy = -444.27784708 energy(sigma->0) = -444.29172351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7057464E-03 (-0.1893173E-04)
number of electron 325.9999875 magnetization
augmentation part 9.1599408 magnetization
Broyden mixing:
rms(total) = 0.54500E-02 rms(broyden)= 0.54345E-02
rms(prec ) = 0.56860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
2.2589 2.2589 2.7001 2.5203 2.5203 1.0357 1.0357 1.2494 1.1186 1.1186
0.8632 0.8632 0.7226 0.7226 0.6890 0.4946 0.4946 0.5552 0.4554 0.4554
0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36776.82017932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44087767
PAW double counting = 34979.04998778 -34309.50647079
entropy T*S EENTRO = -0.02050235
eigenvalues EBANDS = -2574.75364065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29936747 eV
energy without entropy = -444.27886512 energy(sigma->0) = -444.29253335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3771129E-03 (-0.9151999E-05)
number of electron 325.9999876 magnetization
augmentation part 9.1560049 magnetization
Broyden mixing:
rms(total) = 0.56294E-02 rms(broyden)= 0.55765E-02
rms(prec ) = 0.62333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
3.1525 2.2542 2.2542 2.4651 2.4651 1.5967 1.0344 1.0344 1.0819 1.0819
1.1364 0.9456 0.9456 0.7245 0.7245 0.7721 0.4946 0.4946 0.5634 0.4554
0.4554 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36777.22820112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45738459
PAW double counting = 34976.31778999 -34306.77890676
entropy T*S EENTRO = -0.01991585
eigenvalues EBANDS = -2574.35845561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29974458 eV
energy without entropy = -444.27982873 energy(sigma->0) = -444.29310596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3335690E-03 (-0.1288775E-04)
number of electron 325.9999876 magnetization
augmentation part 9.1528423 magnetization
Broyden mixing:
rms(total) = 0.78743E-02 rms(broyden)= 0.78642E-02
rms(prec ) = 0.88527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
3.5937 2.2649 2.2649 2.5053 2.3925 2.3925 1.0370 1.0370 1.0448 1.0448
0.9933 0.9933 0.7215 0.7215 0.8107 0.8107 0.6689 0.4946 0.4946 0.3561
0.4554 0.4554 0.5602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36777.68902720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46816424
PAW double counting = 34976.70372201 -34307.16820440
entropy T*S EENTRO = -0.01973379
eigenvalues EBANDS = -2573.90555920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30007815 eV
energy without entropy = -444.28034436 energy(sigma->0) = -444.29350022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.7751019E-04 (-0.2390921E-05)
number of electron 325.9999875 magnetization
augmentation part 9.1575320 magnetization
Broyden mixing:
rms(total) = 0.43710E-02 rms(broyden)= 0.42573E-02
rms(prec ) = 0.44615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
3.6175 2.2601 2.2601 2.6521 2.6521 2.5831 1.0306 1.0306 0.9621 0.9621
1.0464 1.0464 0.9685 0.8883 0.8883 0.7243 0.7243 0.7396 0.4946 0.4946
0.5617 0.4554 0.4554 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36777.89361496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46544495
PAW double counting = 34974.14840470 -34304.61095429
entropy T*S EENTRO = -0.02059859
eigenvalues EBANDS = -2573.69939766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30015566 eV
energy without entropy = -444.27955707 energy(sigma->0) = -444.29328946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.7935737E-04 (-0.1686776E-05)
number of electron 325.9999875 magnetization
augmentation part 9.1567582 magnetization
Broyden mixing:
rms(total) = 0.19776E-02 rms(broyden)= 0.19758E-02
rms(prec ) = 0.20472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
4.6893 2.2678 2.2678 2.5909 2.2091 2.2091 1.6939 1.0369 1.0369 1.0847
1.0847 1.1431 1.1431 0.7229 0.7229 0.8508 0.8508 0.4946 0.4946 0.3561
0.4554 0.4554 0.7543 0.6799 0.5601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36777.96706099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46316093
PAW double counting = 34970.77065284 -34301.23211601
entropy T*S EENTRO = -0.02032471
eigenvalues EBANDS = -2573.62510727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30023502 eV
energy without entropy = -444.27991031 energy(sigma->0) = -444.29346011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.8060242E-04 (-0.2511462E-05)
number of electron 325.9999875 magnetization
augmentation part 9.1568161 magnetization
Broyden mixing:
rms(total) = 0.15897E-02 rms(broyden)= 0.15854E-02
rms(prec ) = 0.17050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
5.0544 2.2687 2.2687 2.5714 2.2233 2.2233 2.2242 1.0352 1.0352 1.0344
1.0344 1.1362 1.1362 0.7217 0.7217 0.8152 0.8152 0.7320 0.7320 0.7157
0.4946 0.4946 0.3561 0.4554 0.4554 0.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36778.08645765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45962062
PAW double counting = 34969.23809565 -34299.69868052
entropy T*S EENTRO = -0.02022910
eigenvalues EBANDS = -2573.50322481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30031562 eV
energy without entropy = -444.28008652 energy(sigma->0) = -444.29357259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1954669E-04 (-0.4685210E-06)
number of electron 325.9999875 magnetization
augmentation part 9.1577721 magnetization
Broyden mixing:
rms(total) = 0.64510E-03 rms(broyden)= 0.63036E-03
rms(prec ) = 0.68938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
5.9720 2.2651 2.2651 2.3395 2.3395 2.5969 2.3266 1.0357 1.0357 1.1852
1.1852 1.0731 1.0731 0.9735 0.9735 0.7221 0.7221 0.8044 0.8044 0.7536
0.7536 0.4946 0.4946 0.3561 0.4554 0.4554 0.5609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36778.12169650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45882454
PAW double counting = 34968.23626072 -34298.69648281
entropy T*S EENTRO = -0.02038165
eigenvalues EBANDS = -2573.46741965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30033517 eV
energy without entropy = -444.27995352 energy(sigma->0) = -444.29354128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2467450E-04 (-0.4398098E-06)
number of electron 325.9999875 magnetization
augmentation part 9.1586403 magnetization
Broyden mixing:
rms(total) = 0.17657E-02 rms(broyden)= 0.17565E-02
rms(prec ) = 0.20089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
6.1389 2.2666 2.2666 2.4807 2.4807 2.5358 2.5358 1.2468 1.2468 1.0365
1.0365 1.0971 1.0971 0.9835 0.9835 0.7220 0.7220 0.7946 0.7946 0.4946
0.4946 0.3561 0.4554 0.4554 0.7482 0.7482 0.5608 0.6988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36778.18504949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45722682
PAW double counting = 34968.69293021 -34299.15251822
entropy T*S EENTRO = -0.02052589
eigenvalues EBANDS = -2573.40298345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30035984 eV
energy without entropy = -444.27983394 energy(sigma->0) = -444.29351787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6608941E-05 (-0.2054939E-06)
number of electron 325.9999875 magnetization
augmentation part 9.1586403 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22065.42868598
-Hartree energ DENC = -36778.19487812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45792092
PAW double counting = 34969.23978842 -34299.69972328
entropy T*S EENTRO = -0.02032983
eigenvalues EBANDS = -2573.39370475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30036645 eV
energy without entropy = -444.28003662 energy(sigma->0) = -444.29358984
--------------------------------------------------------------------------------------------------------
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 -89.6137 2 -89.6577 3 -89.6152 4 -89.6303 5 -89.7580
6 -89.7751 7 -89.5044 8 -89.9621 9 -89.5083 10 -89.9545
11 -90.5141 12 -89.5914 13 -89.6313 14 -89.5948 15 -89.6690
16 -89.7478 17 -89.7439 18 -89.5934 19 -89.9509 20 -89.5918
21 -89.9598 22 -89.6117 23 -89.6708 24 -89.6129 25 -89.6232
26 -89.8966 27 -89.7380 28 -89.4726 29 -89.9647 30 -89.4859
31 -89.9550 32 -89.5964 33 -89.6293 34 -89.5976 35 -89.6759
36 -89.6929 37 -89.8801 38 -89.6255 39 -89.9503 40 -89.6327
41 -89.9616 42 -90.4715 43 -76.5690 44 -76.6089 45 -76.7542
46 -76.7582 47 -76.5195 48 -76.4237 49 -76.7561 50 -76.7551
51 -76.3574 52 -76.5522 53 -76.7513 54 -76.7556 55 -76.5772
56 -76.5739 57 -76.7565 58 -76.7527 59 -39.8267 60 -40.0601
61 -40.0930 62 -39.7533 63 -40.2495 64 -40.0886 65 -40.0647
66 -40.2451 67 -39.7304 68 -40.0666 69 -40.0894 70 -39.7591
71 -40.0910 72 -40.0604 73 -38.4529 74 -68.2858 75 -80.9076
76 -80.6187 77 -80.5775 78 -81.0392 79 -79.6283 80 -79.4672
E-fermi : -0.6048 XC(G=0): -5.5648 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2947 2.00000
2 -25.2114 2.00000
3 -24.6861 2.00000
4 -24.6152 2.00000
5 -23.6763 2.00000
6 -21.4949 2.00000
7 -21.4516 2.00000
8 -21.3816 2.00000
9 -20.9627 2.00000
10 -20.9618 2.00000
11 -20.9591 2.00000
12 -20.9577 2.00000
13 -20.8203 2.00000
14 -20.8096 2.00000
15 -20.7766 2.00000
16 -20.7638 2.00000
17 -20.6910 2.00000
18 -20.6362 2.00000
19 -20.6125 2.00000
20 -20.5216 2.00000
21 -20.4610 2.00000
22 -20.2299 2.00000
23 -16.3927 2.00000
24 -12.1372 2.00000
25 -11.4648 2.00000
26 -11.1451 2.00000
27 -11.0628 2.00000
28 -10.7568 2.00000
29 -10.7471 2.00000
30 -10.5117 2.00000
31 -10.4472 2.00000
32 -10.2516 2.00000
33 -10.2280 2.00000
34 -10.1184 2.00000
35 -10.1058 2.00000
36 -10.0141 2.00000
37 -10.0125 2.00000
38 -9.8770 2.00000
39 -9.8332 2.00000
40 -9.8245 2.00000
41 -9.5356 2.00000
42 -9.4985 2.00000
43 -9.4280 2.00000
44 -9.4061 2.00000
45 -9.2918 2.00000
46 -9.2001 2.00000
47 -9.1251 2.00000
48 -8.9399 2.00000
49 -8.8629 2.00000
50 -8.7027 2.00000
51 -8.6536 2.00000
52 -8.5154 2.00000
53 -8.4670 2.00000
54 -8.2783 2.00000
55 -8.1724 2.00000
56 -8.0626 2.00000
57 -7.9438 2.00000
58 -7.7962 2.00000
59 -7.6108 2.00000
60 -7.5817 2.00000
61 -7.4825 2.00000
62 -7.4433 2.00000
63 -7.4023 2.00000
64 -7.3805 2.00000
65 -7.1306 2.00000
66 -7.0596 2.00000
67 -6.9741 2.00000
68 -6.8991 2.00000
69 -6.8821 2.00000
70 -6.8014 2.00000
71 -6.7487 2.00000
72 -6.6957 2.00000
73 -6.6187 2.00000
74 -6.6046 2.00000
75 -6.5389 2.00000
76 -6.4665 2.00000
77 -6.3562 2.00000
78 -6.1925 2.00000
79 -6.1240 2.00000
80 -6.0993 2.00000
81 -6.0601 2.00000
82 -5.9110 2.00000
83 -5.8207 2.00000
84 -5.7789 2.00000
85 -5.6561 2.00000
86 -5.6014 2.00000
87 -5.5432 2.00000
88 -5.5175 2.00000
89 -5.4816 2.00000
90 -5.4578 2.00000
91 -5.3531 2.00000
92 -5.2550 2.00000
93 -5.2308 2.00000
94 -5.1808 2.00000
95 -5.0725 2.00000
96 -4.9624 2.00000
97 -4.9231 2.00000
98 -4.8433 2.00000
99 -4.7819 2.00000
100 -4.7801 2.00000
101 -4.7636 2.00000
102 -4.7526 2.00000
103 -4.6052 2.00000
104 -4.5857 2.00000
105 -4.5237 2.00000
106 -4.4937 2.00000
107 -4.4714 2.00000
108 -4.4368 2.00000
109 -4.4355 2.00000
110 -4.4106 2.00000
111 -4.3599 2.00000
112 -4.3452 2.00000
113 -4.2881 2.00000
114 -4.2269 2.00000
115 -4.2053 2.00000
116 -4.1813 2.00000
117 -4.1240 2.00000
118 -4.0017 2.00000
119 -3.9705 2.00000
120 -3.9598 2.00000
121 -3.9369 2.00000
122 -3.8753 2.00000
123 -3.8738 2.00000
124 -3.8055 2.00000
125 -3.7557 2.00000
126 -3.5736 2.00000
127 -3.5153 2.00000
128 -3.4944 2.00000
129 -3.4932 2.00000
130 -3.4069 2.00000
131 -3.3394 2.00000
132 -3.2991 2.00000
133 -3.2619 2.00000
134 -3.2416 2.00000
135 -3.2320 2.00000
136 -2.9711 2.00000
137 -2.9330 2.00000
138 -2.5519 2.00000
139 -2.4405 2.00000
140 -2.4199 2.00000
141 -2.3397 2.00000
142 -2.2362 2.00000
143 -2.1641 2.00000
144 -2.1123 2.00000
145 -2.1068 2.00000
146 -2.0990 2.00000
147 -2.0674 2.00000
148 -2.0305 2.00000
149 -2.0205 2.00000
150 -1.9917 2.00000
151 -1.9845 2.00000
152 -1.9420 2.00000
153 -1.8619 2.00000
154 -1.8264 2.00000
155 -1.7384 2.00000
156 -1.7229 2.00000
157 -1.5853 2.00000
158 -1.5493 2.00000
159 -1.4282 2.00000
160 -1.2252 2.00010
161 -0.9911 2.01982
162 -0.7554 1.95403
163 -0.5396 0.47919
164 -0.4366 0.00035
165 0.5319 -0.00000
166 0.8529 -0.00000
167 0.8592 -0.00000
168 0.9192 -0.00000
169 0.9244 -0.00000
170 0.9279 -0.00000
171 1.1075 -0.00000
172 1.1322 -0.00000
173 1.1630 -0.00000
174 1.2197 -0.00000
175 1.2669 -0.00000
176 1.4254 -0.00000
177 1.4401 -0.00000
178 1.5921 -0.00000
179 1.7644 -0.00000
180 1.7993 -0.00000
181 1.9205 -0.00000
182 1.9233 -0.00000
183 2.2871 -0.00000
184 2.2928 -0.00000
185 2.3648 -0.00000
186 2.4428 -0.00000
187 2.4460 -0.00000
188 2.4920 -0.00000
189 2.6148 -0.00000
190 2.6593 -0.00000
191 2.6756 -0.00000
192 2.7037 -0.00000
193 2.7323 -0.00000
194 2.7563 -0.00000
195 2.7730 -0.00000
196 3.0304 -0.00000
197 3.0363 -0.00000
198 3.0986 -0.00000
199 3.2070 -0.00000
200 3.3712 -0.00000
201 3.3832 -0.00000
202 3.3932 -0.00000
203 3.4204 -0.00000
204 3.4395 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2926 2.00000
2 -25.2122 2.00000
3 -24.6856 2.00000
4 -24.6147 2.00000
5 -23.6759 2.00000
6 -21.3374 2.00000
7 -21.3358 2.00000
8 -21.3044 2.00000
9 -21.3026 2.00000
10 -21.2262 2.00000
11 -21.1889 2.00000
12 -20.8193 2.00000
13 -20.7437 2.00000
14 -20.7224 2.00000
15 -20.6426 2.00000
16 -20.6406 2.00000
17 -20.6219 2.00000
18 -20.6161 2.00000
19 -20.6030 2.00000
20 -20.6006 2.00000
21 -20.4120 2.00000
22 -20.3669 2.00000
23 -16.3921 2.00000
24 -11.6119 2.00000
25 -11.6023 2.00000
26 -11.0117 2.00000
27 -10.9712 2.00000
28 -10.8027 2.00000
29 -10.7179 2.00000
30 -10.6116 2.00000
31 -10.5968 2.00000
32 -10.5722 2.00000
33 -10.4285 2.00000
34 -10.3727 2.00000
35 -10.3050 2.00000
36 -10.1618 2.00000
37 -10.0910 2.00000
38 -10.0644 2.00000
39 -10.0332 2.00000
40 -9.6242 2.00000
41 -9.5900 2.00000
42 -9.4723 2.00000
43 -9.4018 2.00000
44 -9.3492 2.00000
45 -9.2771 2.00000
46 -9.1805 2.00000
47 -9.1737 2.00000
48 -9.1719 2.00000
49 -9.1257 2.00000
50 -8.5907 2.00000
51 -8.4847 2.00000
52 -8.4421 2.00000
53 -8.2387 2.00000
54 -8.2354 2.00000
55 -8.1549 2.00000
56 -8.0809 2.00000
57 -7.9894 2.00000
58 -7.8467 2.00000
59 -7.6327 2.00000
60 -7.3474 2.00000
61 -7.3375 2.00000
62 -7.2976 2.00000
63 -7.2941 2.00000
64 -7.2001 2.00000
65 -7.1656 2.00000
66 -7.1558 2.00000
67 -7.0172 2.00000
68 -6.8920 2.00000
69 -6.8797 2.00000
70 -6.6566 2.00000
71 -6.5488 2.00000
72 -6.4433 2.00000
73 -6.4260 2.00000
74 -6.3183 2.00000
75 -6.1803 2.00000
76 -6.1019 2.00000
77 -5.9613 2.00000
78 -5.8621 2.00000
79 -5.8389 2.00000
80 -5.8024 2.00000
81 -5.7715 2.00000
82 -5.7510 2.00000
83 -5.6850 2.00000
84 -5.6636 2.00000
85 -5.6255 2.00000
86 -5.5469 2.00000
87 -5.4565 2.00000
88 -5.4257 2.00000
89 -5.2765 2.00000
90 -5.2457 2.00000
91 -5.2329 2.00000
92 -5.2036 2.00000
93 -5.1541 2.00000
94 -5.1403 2.00000
95 -5.1190 2.00000
96 -4.9979 2.00000
97 -4.9749 2.00000
98 -4.9557 2.00000
99 -4.9060 2.00000
100 -4.8671 2.00000
101 -4.8021 2.00000
102 -4.7808 2.00000
103 -4.7615 2.00000
104 -4.7105 2.00000
105 -4.6919 2.00000
106 -4.6713 2.00000
107 -4.5869 2.00000
108 -4.5377 2.00000
109 -4.4687 2.00000
110 -4.4020 2.00000
111 -4.3822 2.00000
112 -4.3442 2.00000
113 -4.3285 2.00000
114 -4.2795 2.00000
115 -4.2357 2.00000
116 -4.1464 2.00000
117 -4.1173 2.00000
118 -4.0815 2.00000
119 -4.0173 2.00000
120 -4.0096 2.00000
121 -3.9542 2.00000
122 -3.8911 2.00000
123 -3.8521 2.00000
124 -3.7879 2.00000
125 -3.7532 2.00000
126 -3.7186 2.00000
127 -3.6763 2.00000
128 -3.6705 2.00000
129 -3.6115 2.00000
130 -3.6014 2.00000
131 -3.4699 2.00000
132 -3.4323 2.00000
133 -3.2540 2.00000
134 -3.2186 2.00000
135 -3.1400 2.00000
136 -3.1211 2.00000
137 -3.0429 2.00000
138 -3.0404 2.00000
139 -2.8822 2.00000
140 -2.8660 2.00000
141 -2.8565 2.00000
142 -2.8133 2.00000
143 -2.6973 2.00000
144 -2.6572 2.00000
145 -2.5468 2.00000
146 -2.4793 2.00000
147 -2.4228 2.00000
148 -2.1616 2.00000
149 -2.1121 2.00000
150 -2.1091 2.00000
151 -2.0078 2.00000
152 -2.0048 2.00000
153 -1.9656 2.00000
154 -1.9526 2.00000
155 -1.9053 2.00000
156 -1.8192 2.00000
157 -1.8102 2.00000
158 -1.7107 2.00000
159 -1.6984 2.00000
160 -1.6340 2.00000
161 -1.6131 2.00000
162 -1.4987 2.00000
163 -1.4710 2.00000
164 -0.5388 0.47403
165 0.5936 -0.00000
166 0.6026 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 32448.36176-27142.90825 31472.91575 47.82481 -54.57184 -82.92809
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Total -4.0797319 -15.8400773 -19.6920625 0.1716164 -1.0091124 -1.2920355
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VOLUME and BASIS-vectors are now :
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0.448E+02 -.118E+03 -.106E+02 -.503E+02 0.124E+03 0.950E+01 0.566E+01 -.550E+01 0.117E+01 -.165E-03 0.238E-03 -.880E-04
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0.377E+02 -.822E+02 0.298E+02 -.429E+02 0.831E+02 -.342E+02 0.515E+01 -.938E+00 0.441E+01 -.275E-04 0.130E-04 0.309E-04
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0.350E+02 -.846E+02 -.333E+02 -.401E+02 0.855E+02 0.379E+02 0.509E+01 -.945E+00 -.446E+01 -.140E-03 -.189E-05 0.131E-03
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0.134E+02 -.138E+03 -.129E+02 -.138E+02 0.145E+03 0.132E+02 0.393E+00 -.670E+01 -.266E+00 0.133E-03 0.806E-03 -.925E-04
0.122E+02 -.476E+03 -.156E+02 -.120E+02 0.473E+03 0.159E+02 -.282E+00 0.314E+01 -.934E-01 0.179E-03 0.311E-03 -.479E-04
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-.376E+02 -.765E+03 0.333E+03 0.472E+02 0.783E+03 -.377E+03 -.967E+01 -.177E+02 0.439E+02 0.705E-03 0.108E-02 0.847E-03
0.501E+02 -.781E+03 -.329E+03 -.608E+02 0.799E+03 0.372E+03 0.108E+02 -.176E+02 -.433E+02 -.183E-03 0.141E-02 -.821E-03
0.197E+03 -.744E+03 0.498E+02 -.237E+03 0.755E+03 -.424E+02 0.399E+02 -.120E+02 -.758E+01 0.729E-03 0.547E-03 0.283E-03
0.161E+03 -.770E+03 -.192E+03 -.170E+03 0.779E+03 0.202E+03 0.851E+01 -.889E+01 -.980E+01 0.842E-02 -.493E-03 -.861E-02
-.193E+03 -.708E+03 0.240E+03 0.203E+03 0.709E+03 -.251E+03 -.979E+01 -.832E-01 0.111E+02 -.780E-02 0.459E-02 0.880E-02
-----------------------------------------------------------------------------------------------
-.709E+02 0.874E+00 0.428E+01 -.568E-13 -.125E-11 -.313E-12 0.709E+02 -.880E+00 -.428E+01 0.257E-02 0.982E-02 0.134E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49890 7.77199 0.68466 -0.000390 -0.000058 0.013116
6.50147 9.75244 4.81964 -0.006156 0.008240 -0.014291
0.75063 7.77116 2.09270 -0.000271 -0.002612 -0.014454
0.75271 9.70077 3.44542 -0.001355 -0.005499 0.008627
6.55106 13.70483 4.72111 -0.027853 -0.110071 -0.073960
0.79208 13.60553 3.33752 0.029344 0.035851 0.074286
6.50430 11.60293 0.70783 0.023040 0.012550 -0.014664
6.47151 5.80140 4.79067 0.001923 -0.004178 -0.005854
0.76010 11.60481 2.09093 0.016565 0.014992 -0.003728
0.72401 5.78404 3.40444 -0.000833 -0.003589 0.004536
2.60068 16.65521 5.67639 -0.003299 -0.131323 0.148816
6.50018 7.78764 6.11608 0.002234 -0.001964 0.011820
6.50706 9.70864 10.17674 0.001915 -0.011768 -0.013485
0.75264 7.79441 7.51614 0.002610 -0.007594 -0.018201
0.76026 9.76936 8.80053 -0.000388 0.005660 0.030815
6.50148 13.59594 10.28775 0.084529 0.055460 -0.105130
0.75229 13.71323 8.91854 0.043234 -0.545574 0.248269
6.51300 11.74968 6.09431 0.002973 0.011527 0.016342
6.47193 5.78217 10.21641 0.001713 -0.002423 -0.005195
0.75786 11.75730 7.50692 -0.002681 0.135056 0.059585
0.72467 5.80360 8.83178 0.001510 -0.011838 0.008841
2.66633 7.77133 0.68527 0.000021 -0.000678 0.010661
2.67203 9.74462 4.81480 0.001997 0.034423 -0.009898
4.58260 7.77106 2.09088 0.001574 -0.003811 -0.012504
4.58893 9.70027 3.44304 -0.001195 -0.018233 0.015934
2.71859 13.67438 4.70515 0.029749 -0.167084 -0.102107
4.64141 13.61576 3.33729 -0.034111 0.034046 0.066059
2.68074 11.60127 0.71632 -0.007610 0.006241 -0.013148
2.64053 5.79738 4.78972 0.002372 -0.002426 -0.005487
4.59787 11.61084 2.09986 -0.000166 -0.013996 -0.027627
4.55603 5.78394 3.40275 0.002425 0.000616 0.006736
2.66725 7.78238 6.11610 0.005098 0.004864 0.010684
2.67424 9.70907 10.18028 -0.002624 -0.003465 -0.009985
4.58388 7.79107 7.51427 0.002331 0.001454 -0.015258
4.59060 9.76321 8.80362 -0.002497 0.017618 0.016100
2.67156 13.58968 10.29892 -0.084561 0.015013 -0.052774
4.57601 13.67626 8.92254 -0.026910 -0.284131 0.132685
2.67872 11.73395 6.10394 -0.017781 0.089082 -0.003205
2.63939 5.78162 10.21738 0.005436 -0.003423 -0.005921
4.59730 11.75020 7.50504 -0.003150 0.035614 0.008750
4.55564 5.80168 8.83247 0.001214 -0.006665 0.007678
4.62107 16.68468 8.04132 -0.272198 0.002044 -0.119795
2.77245 15.04194 5.62380 -0.104367 -0.268186 0.011011
0.85536 14.93067 2.29958 0.015145 0.019581 0.020605
2.55648 4.50067 5.86721 0.000277 -0.000999 -0.002318
0.63897 4.47558 2.34077 0.001510 -0.001994 0.003492
2.76904 14.90860 0.50130 0.046633 0.015173 -0.004676
0.91528 15.12189 8.10047 -0.244132 0.645583 -0.293530
2.55517 4.47471 0.44555 0.000847 -0.002061 -0.004983
0.64093 4.51351 7.74626 0.000928 -0.005009 0.001491
6.49360 15.07379 5.64790 -0.040120 0.009249 0.042039
4.70410 14.92385 2.28131 0.030838 0.002268 0.022043
6.38742 4.50643 5.87015 -0.000008 -0.002362 -0.002559
4.47238 4.47518 2.33954 -0.000684 -0.002950 0.003924
6.60715 14.92323 0.48130 0.001149 0.023144 -0.005194
4.53478 15.06368 8.04531 0.063930 -0.126642 -0.002627
6.38823 4.47592 0.44526 0.000633 -0.001487 -0.005034
4.47159 4.51126 7.74746 0.001118 -0.001807 0.002233
0.09192 15.02579 1.64641 -0.024684 -0.012384 -0.013424
7.14817 4.42325 6.52223 0.003753 0.000770 0.000543
1.39793 4.38719 1.68919 0.002997 0.001150 -0.003130
2.00532 15.02665 1.14969 -0.014460 -0.006507 0.010135
0.19428 15.77928 7.96886 0.185155 -0.282712 0.118344
7.14626 4.38930 1.09848 0.003317 0.001479 -0.000262
1.40241 4.42680 7.09576 0.003394 -0.001473 -0.002546
7.22200 15.72728 5.64454 0.019240 0.050144 -0.047154
3.93130 15.02628 1.63820 -0.027953 -0.009725 0.007459
3.31629 4.41708 6.51999 0.005341 0.002405 0.000674
5.23057 4.38735 1.68684 0.003125 0.003298 -0.000160
5.84253 15.02776 1.13329 -0.039993 0.029471 0.044761
3.31407 4.38696 1.09739 0.002949 0.002700 0.000970
5.23295 4.42675 7.09632 0.003995 -0.001151 -0.002128
3.49753 18.34596 6.93194 0.013545 -0.002173 0.015050
3.56320 17.30703 6.88650 -0.031725 0.090134 0.143065
6.17069 17.05623 7.81732 0.075537 0.047126 0.016464
2.89845 17.21086 4.21395 -0.043946 0.163854 -0.043237
4.28128 17.24604 9.49661 0.074471 0.022378 0.024020
1.02306 16.95747 5.91775 0.125866 0.005833 -0.172252
3.30272 20.07327 7.17276 0.097292 0.022796 -0.113385
4.37472 19.71929 5.94009 0.021312 0.393136 -0.023396
-----------------------------------------------------------------------------------
total drift: -0.017621 0.004185 0.001591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3003664484 eV
energy without entropy= -444.2800366202 energy(sigma->0) = -444.29358984
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.706
2 0.724 0.925 0.061 1.710
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.925 0.164 1.794
6 0.709 0.927 0.151 1.787
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.629 0.958 0.488 2.075
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.923 0.060 1.707
16 0.710 0.927 0.151 1.788
17 0.705 0.926 0.171 1.801
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.703 0.916 0.167 1.786
27 0.710 0.925 0.151 1.786
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.928 0.152 1.789
37 0.703 0.921 0.170 1.794
38 0.725 0.918 0.055 1.698
39 0.706 0.917 0.148 1.772
40 0.725 0.918 0.055 1.697
41 0.706 0.916 0.148 1.770
42 0.628 0.960 0.491 2.079
43 1.236 2.980 0.005 4.221
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.243 2.948 0.010 4.201
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.191
56 1.236 2.982 0.005 4.223
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.145 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.960 2.271 0.008 3.239
75 1.472 3.755 0.005 5.232
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.472 3.753 0.005 5.230
79 1.503 3.556 0.003 5.062
80 1.504 3.552 0.003 5.059
--------------------------------------------------
tot 61.82 110.43 5.03 177.28
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 845.724
User time (sec): 843.812
System time (sec): 1.912
Elapsed time (sec): 845.778
Maximum memory used (kb): 1595572.
Average memory used (kb): N/A
Minor page faults: 190797
Major page faults: 0
Voluntary context switches: 9553