./iterations/neb0_image07_iter44_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 18:05:20
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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.105 0.538 0.308- 44 1.68 26 2.35 5 2.36 9 2.36
7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 31 2.37 10 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.343 0.660 0.517- 76 1.62 43 1.63 78 1.69 74 1.77 80 1.85
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.537 0.949- 55 1.68 37 2.35 7 2.36 17 2.36
17 0.102 0.543 0.825- 48 1.63 36 2.35 16 2.36 20 2.41
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.692- 18 2.37 38 2.38 15 2.39 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.541 0.432- 43 1.67 27 2.34 6 2.35 38 2.38
27 0.608 0.539 0.309- 52 1.68 26 2.34 30 2.36 5 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.460 0.195- 25 2.34 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.813- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.35 37 2.35
37 0.598 0.539 0.825- 56 1.66 36 2.35 16 2.35 40 2.38
38 0.350 0.465 0.562- 40 2.38 20 2.38 23 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.691- 38 2.38 18 2.38 35 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.660 0.745- 75 1.59 77 1.59 56 1.63 74 1.73
43 0.368 0.596 0.516- 11 1.63 26 1.67
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.68
48 0.137 0.603 0.773- 63 0.97 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.862 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.66
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.064 0.621 0.714- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.942 0.622 0.521- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.435 0.753 0.658- 79 0.99
74 0.449 0.688 0.646- 42 1.73 11 1.77
75 0.792 0.679 0.718- 42 1.59
76 0.296 0.680 0.378- 11 1.62
77 0.548 0.680 0.879- 42 1.59
78 0.137 0.668 0.569- 11 1.69
79 0.433 0.792 0.662- 73 0.99
80 0.562 0.689 0.492- 11 1.85
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)
0.849073640 0.307543500 0.063024620
0.849817180 0.385189380 0.444591810
0.099074480 0.307351500 0.192704390
0.099242410 0.383472190 0.317661810
0.857139820 0.541400400 0.437198180
0.104639010 0.538240450 0.308050830
0.850101710 0.458744700 0.065891390
0.845359190 0.229657290 0.442090760
0.100348370 0.458871840 0.193622580
0.095223120 0.228913020 0.313904530
0.342935230 0.660345760 0.516984140
0.849423960 0.307935670 0.564983060
0.849642930 0.384111690 0.939090650
0.099405380 0.308935780 0.694008010
0.100168790 0.387462710 0.812665520
0.849763610 0.537370720 0.949162300
0.102093880 0.543185660 0.824838340
0.851032560 0.463963240 0.562296740
0.845370300 0.228924200 0.942571460
0.100198560 0.466558990 0.692292720
0.095568460 0.229958080 0.815042720
0.349044420 0.307587360 0.063003000
0.349146610 0.386051750 0.444626060
0.599044490 0.307630610 0.192608010
0.599763040 0.383710210 0.318169470
0.356796200 0.541207280 0.432032760
0.607549150 0.539161850 0.308874630
0.351654100 0.458526860 0.067774190
0.345300960 0.229562840 0.441878400
0.602086450 0.459526870 0.195132030
0.595389140 0.229227500 0.314003420
0.348949920 0.308186340 0.564519180
0.350139340 0.384299340 0.939727870
0.598986140 0.308291690 0.693531980
0.599567250 0.386274670 0.812555100
0.349622700 0.536607120 0.951713860
0.598072290 0.539288470 0.824924140
0.350157360 0.465430010 0.562115450
0.345578540 0.228899560 0.942683900
0.600317970 0.464600410 0.691484520
0.595392060 0.229593460 0.814783640
0.598178920 0.659665260 0.745028470
0.368096790 0.596392060 0.515811320
0.111652450 0.589593770 0.210368150
0.334559940 0.178139250 0.540707150
0.084217820 0.177179630 0.216009470
0.364331030 0.588778270 0.046712940
0.136899040 0.602621450 0.772887520
0.334350870 0.177338860 0.041015810
0.084525750 0.179277610 0.714191260
0.862268570 0.592024810 0.533448950
0.614685580 0.590920820 0.212331500
0.834289600 0.178295540 0.541017510
0.584549590 0.177575140 0.215896470
0.861070630 0.589738410 0.044384830
0.598115710 0.595351090 0.745184840
0.834469050 0.177358720 0.040873670
0.584441100 0.178718250 0.714535850
0.011810700 0.593399110 0.150041080
0.933395120 0.175130210 0.601266720
0.183100190 0.173727530 0.155806160
0.263794490 0.593880070 0.105558100
0.064487890 0.621489170 0.714496730
0.933333730 0.173851640 0.101079440
0.183932030 0.175649540 0.654321030
0.942082890 0.621978300 0.520770450
0.513829880 0.594210290 0.152765740
0.433606510 0.174730830 0.600906000
0.683437980 0.174083430 0.155717240
0.762126690 0.594273940 0.104681150
0.433245840 0.173933730 0.101217560
0.683681920 0.175336950 0.654426540
0.435293620 0.752589760 0.657624080
0.448753400 0.688286620 0.646166160
0.791731580 0.678972740 0.717568210
0.295538470 0.679581570 0.378229210
0.548076010 0.680205380 0.879073130
0.136996320 0.667597320 0.569485610
0.432788850 0.791596850 0.662189930
0.562115470 0.689159470 0.491637150
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)
0.84907364 0.30754350 0.06302462
0.84981718 0.38518938 0.44459181
0.09907448 0.30735150 0.19270439
0.09924241 0.38347219 0.31766181
0.85713982 0.54140040 0.43719818
0.10463901 0.53824045 0.30805083
0.85010171 0.45874470 0.06589139
0.84535919 0.22965729 0.44209076
0.10034837 0.45887184 0.19362258
0.09522312 0.22891302 0.31390453
0.34293523 0.66034576 0.51698414
0.84942396 0.30793567 0.56498306
0.84964293 0.38411169 0.93909065
0.09940538 0.30893578 0.69400801
0.10016879 0.38746271 0.81266552
0.84976361 0.53737072 0.94916230
0.10209388 0.54318566 0.82483834
0.85103256 0.46396324 0.56229674
0.84537030 0.22892420 0.94257146
0.10019856 0.46655899 0.69229272
0.09556846 0.22995808 0.81504272
0.34904442 0.30758736 0.06300300
0.34914661 0.38605175 0.44462606
0.59904449 0.30763061 0.19260801
0.59976304 0.38371021 0.31816947
0.35679620 0.54120728 0.43203276
0.60754915 0.53916185 0.30887463
0.35165410 0.45852686 0.06777419
0.34530096 0.22956284 0.44187840
0.60208645 0.45952687 0.19513203
0.59538914 0.22922750 0.31400342
0.34894992 0.30818634 0.56451918
0.35013934 0.38429934 0.93972787
0.59898614 0.30829169 0.69353198
0.59956725 0.38627467 0.81255510
0.34962270 0.53660712 0.95171386
0.59807229 0.53928847 0.82492414
0.35015736 0.46543001 0.56211545
0.34557854 0.22889956 0.94268390
0.60031797 0.46460041 0.69148452
0.59539206 0.22959346 0.81478364
0.59817892 0.65966526 0.74502847
0.36809679 0.59639206 0.51581132
0.11165245 0.58959377 0.21036815
0.33455994 0.17813925 0.54070715
0.08421782 0.17717963 0.21600947
0.36433103 0.58877827 0.04671294
0.13689904 0.60262145 0.77288752
0.33435087 0.17733886 0.04101581
0.08452575 0.17927761 0.71419126
0.86226857 0.59202481 0.53344895
0.61468558 0.59092082 0.21233150
0.83428960 0.17829554 0.54101751
0.58454959 0.17757514 0.21589647
0.86107063 0.58973841 0.04438483
0.59811571 0.59535109 0.74518484
0.83446905 0.17735872 0.04087367
0.58444110 0.17871825 0.71453585
0.01181070 0.59339911 0.15004108
0.93339512 0.17513021 0.60126672
0.18310019 0.17372753 0.15580616
0.26379449 0.59388007 0.10555810
0.06448789 0.62148917 0.71449673
0.93333373 0.17385164 0.10107944
0.18393203 0.17564954 0.65432103
0.94208289 0.62197830 0.52077045
0.51382988 0.59421029 0.15276574
0.43360651 0.17473083 0.60090600
0.68343798 0.17408343 0.15571724
0.76212669 0.59427394 0.10468115
0.43324584 0.17393373 0.10121756
0.68368192 0.17533695 0.65442654
0.43529362 0.75258976 0.65762408
0.44875340 0.68828662 0.64616616
0.79173158 0.67897274 0.71756821
0.29553847 0.67958157 0.37822921
0.54807601 0.68020538 0.87907313
0.13699632 0.66759732 0.56948561
0.43278885 0.79159685 0.66218993
0.56211547 0.68915947 0.49163715
position of ions in cartesian coordinates (Angst):
6.50653621 7.78890819 0.68301419
6.51223403 9.75538328 4.81815704
0.75921765 7.78404556 2.08838758
0.76050451 9.71189338 3.44258363
6.56834815 13.71161481 4.73803035
0.80185920 13.63158528 3.33842694
6.51441441 11.61826002 0.71408213
6.47807201 5.81634646 4.79105251
0.76897959 11.62147999 2.09833824
0.72970429 5.79749693 3.40186501
2.62794696 16.72404879 5.60269154
6.50922075 7.79884037 6.12286832
6.51089874 9.72808948 10.17716954
0.76175337 7.82416935 7.52114525
0.76760345 9.81295809 8.80706753
6.51182352 13.60955833 10.28631863
0.78235561 13.75682866 8.93898755
6.52154761 11.75042581 6.09375597
6.47815715 5.79778007 10.21489198
0.76783159 11.81616629 7.50255620
0.73235067 5.82396433 8.83282987
2.67476229 7.79001900 0.68277989
2.67554539 9.77722383 4.81852821
4.59053783 7.79111435 2.08734308
4.59604415 9.71792152 3.44808527
2.73416496 13.70672381 4.68205135
4.65570989 13.65492085 3.34735467
2.69476053 11.61274296 0.73448652
2.64607579 5.81395440 4.78875111
4.61384867 11.63806941 2.11469654
4.56252652 5.80546151 3.40293670
2.67403813 7.80518888 6.11784113
2.68315278 9.73284194 10.18407526
4.59009069 7.80785700 7.51598639
4.59454379 9.78286955 8.80587088
2.67919371 13.59021924 10.31397055
4.58308777 13.65812765 8.93991739
2.68329087 11.78757352 6.09179128
2.64820291 5.79715604 10.21611052
4.60029664 11.76656290 7.49379753
4.56254889 5.81472989 8.83002215
4.58390488 16.70681431 8.07406724
2.82076251 15.10434459 5.58998139
0.85560389 14.93216974 2.27981434
2.56376628 4.51159027 5.85978397
0.64536958 4.48728675 2.34095079
2.79190512 14.91151622 0.50624028
1.04907103 15.26211137 8.37598300
2.56216415 4.49131944 0.44449900
0.64772927 4.54042061 7.73987637
6.60765028 14.99373874 5.78112497
4.71039707 14.96577887 2.30109167
6.39324463 4.51554851 5.86314742
4.47946196 4.49730351 2.33972618
6.59847034 14.93583292 0.48100994
4.58342050 15.07798078 8.07576186
6.39461978 4.49182241 0.44295859
4.47863059 4.52625414 7.74361079
0.09050658 15.02854454 1.62603419
7.15270014 4.43538272 6.51608377
1.40311507 4.39985817 1.68851187
2.02148356 15.04072543 1.14396057
0.49417715 15.73995902 7.74318683
7.15222971 4.40300140 1.09542417
1.40948954 4.44853538 7.09104713
7.21927539 15.75234682 5.64372477
3.93752975 15.04908865 1.65556204
3.32277005 4.42526795 6.51217456
5.23725358 4.40887176 1.68754822
5.84025304 15.05070066 1.13445684
3.32000620 4.40508043 1.09692101
5.23912292 4.44061866 7.09219056
3.33569854 19.06023878 7.12684314
3.43884218 17.43168460 7.00267068
6.06711827 17.19579941 7.77647326
2.26474085 17.21121876 4.09896829
4.19996127 17.22701749 9.52674407
1.04981650 16.90770325 6.17166362
3.31650424 20.04814014 7.17632444
4.30754706 17.45379057 5.32799962
--------------------------------------------------------------------------------------------------------
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 2357
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2101538E+04 (-0.1160238E+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 = 23567.07550890
-Hartree energ DENC = -37744.41122344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10212640
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01585686
eigenvalues EBANDS = -531.33209521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.53752639 eV
energy without entropy = 2101.52166953 energy(sigma->0) = 2101.53224077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2239302E+04 (-0.2146451E+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 = 23567.07550890
-Hartree energ DENC = -37744.41122344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10212640
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01278536
eigenvalues EBANDS = -2770.63097791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.76442780 eV
energy without entropy = -137.77721316 energy(sigma->0) = -137.76868959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3264030E+03 (-0.3212601E+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 = 23567.07550890
-Hartree energ DENC = -37744.41122344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10212640
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03039322
eigenvalues EBANDS = -3096.99079869
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.16742716 eV
energy without entropy = -464.13703395 energy(sigma->0) = -464.15729609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1284936E+02 (-0.1280101E+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 = 23567.07550890
-Hartree energ DENC = -37744.41122344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10212640
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03059359
eigenvalues EBANDS = -3109.83996134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.01679019 eV
energy without entropy = -476.98619660 energy(sigma->0) = -477.00659232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4817409E+00 (-0.4815071E+00)
number of electron 325.9999795 magnetization
augmentation part 12.2310097 magnetization
Broyden mixing:
rms(total) = 0.42835E+01 rms(broyden)= 0.42801E+01
rms(prec ) = 0.44799E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -37744.41122344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10212640
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03064048
eigenvalues EBANDS = -3110.32165540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.49853113 eV
energy without entropy = -477.46789066 energy(sigma->0) = -477.48831764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2876533E+02 (-0.1485867E+02)
number of electron 325.9999791 magnetization
augmentation part 9.3582259 magnetization
Broyden mixing:
rms(total) = 0.27184E+01 rms(broyden)= 0.27161E+01
rms(prec ) = 0.27760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38152.58198013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57895379
PAW double counting = 19884.74846236 -19215.85843212
entropy T*S EENTRO = 0.01949179
eigenvalues EBANDS = -2693.59707935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.73320056 eV
energy without entropy = -448.75269235 energy(sigma->0) = -448.73969782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2892871E+01 (-0.2673960E+01)
number of electron 325.9999795 magnetization
augmentation part 8.8299628 magnetization
Broyden mixing:
rms(total) = 0.12855E+01 rms(broyden)= 0.12852E+01
rms(prec ) = 0.13174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38193.70579417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28823587
PAW double counting = 26742.20673239 -26073.16195221
entropy T*S EENTRO = -0.02160632
eigenvalues EBANDS = -2653.40332796
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84032930 eV
energy without entropy = -445.81872298 energy(sigma->0) = -445.83312719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5614457E+00 (-0.1278937E+01)
number of electron 325.9999822 magnetization
augmentation part 9.4765643 magnetization
Broyden mixing:
rms(total) = 0.10075E+01 rms(broyden)= 0.10032E+01
rms(prec ) = 0.11239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
1.5582 0.7606 0.7606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38198.24863892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.72598198
PAW double counting = 30659.05681631 -29989.19639797
entropy T*S EENTRO = -0.02472423
eigenvalues EBANDS = -2651.67219527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.40177499 eV
energy without entropy = -446.37705076 energy(sigma->0) = -446.39353358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.1171579E+00 (-0.5283804E+00)
number of electron 325.9999791 magnetization
augmentation part 9.1078283 magnetization
Broyden mixing:
rms(total) = 0.63071E+00 rms(broyden)= 0.62477E+00
rms(prec ) = 0.68134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
2.1387 0.8820 0.8820 0.4194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38226.24828685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.61636942
PAW double counting = 32492.79941756 -31823.40073434
entropy T*S EENTRO = 0.00343073
eigenvalues EBANDS = -2626.01219674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28461711 eV
energy without entropy = -446.28804784 energy(sigma->0) = -446.28576069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3510112E+00 (-0.1469526E+00)
number of electron 325.9999789 magnetization
augmentation part 9.0194460 magnetization
Broyden mixing:
rms(total) = 0.52071E+00 rms(broyden)= 0.52017E+00
rms(prec ) = 0.57714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
2.2657 0.9804 0.9804 0.5286 0.5286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38254.09373425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09821081
PAW double counting = 34490.05871445 -33820.84504146
entropy T*S EENTRO = 0.00330622
eigenvalues EBANDS = -2600.11244476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93360589 eV
energy without entropy = -445.93691211 energy(sigma->0) = -445.93470796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.3940233E+00 (-0.3286806E-01)
number of electron 325.9999791 magnetization
augmentation part 9.0554074 magnetization
Broyden mixing:
rms(total) = 0.40974E+00 rms(broyden)= 0.40966E+00
rms(prec ) = 0.46669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
2.3577 1.1529 1.1529 0.6747 0.6747 0.4547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38255.97249787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30156834
PAW double counting = 34643.38405862 -33973.93327291
entropy T*S EENTRO = 0.02046306
eigenvalues EBANDS = -2598.29728498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53958264 eV
energy without entropy = -445.56004570 energy(sigma->0) = -445.54640366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.2220903E+00 (-0.2235138E+00)
number of electron 325.9999807 magnetization
augmentation part 9.2785186 magnetization
Broyden mixing:
rms(total) = 0.25469E+00 rms(broyden)= 0.24963E+00
rms(prec ) = 0.28272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
2.5237 1.2682 1.0019 1.0019 0.6342 0.6342 0.4301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38257.93820712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33124543
PAW double counting = 34544.06444938 -33874.41239338
entropy T*S EENTRO = -0.06708847
eigenvalues EBANDS = -2596.25288127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31749232 eV
energy without entropy = -445.25040385 energy(sigma->0) = -445.29512950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5323123E-02 (-0.1644189E-01)
number of electron 325.9999797 magnetization
augmentation part 9.1646411 magnetization
Broyden mixing:
rms(total) = 0.11593E+00 rms(broyden)= 0.11361E+00
rms(prec ) = 0.13035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
2.5374 1.3179 0.9820 0.9820 0.6395 0.6395 0.4476 0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38260.97210590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70638513
PAW double counting = 34722.52117164 -34052.93237200
entropy T*S EENTRO = -0.02139976
eigenvalues EBANDS = -2593.58187766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32281544 eV
energy without entropy = -445.30141568 energy(sigma->0) = -445.31568219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6994678E-02 (-0.2787555E-02)
number of electron 325.9999798 magnetization
augmentation part 9.1614181 magnetization
Broyden mixing:
rms(total) = 0.86333E-01 rms(broyden)= 0.86321E-01
rms(prec ) = 0.98617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
2.5131 1.9686 0.9868 0.9868 0.6989 0.6989 0.6039 0.6039 0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38261.38324184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72209034
PAW double counting = 34723.08236714 -34053.48598293
entropy T*S EENTRO = -0.01846322
eigenvalues EBANDS = -2593.18997335
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31582077 eV
energy without entropy = -445.29735754 energy(sigma->0) = -445.30966636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5641939E-02 (-0.8926153E-03)
number of electron 325.9999800 magnetization
augmentation part 9.1854685 magnetization
Broyden mixing:
rms(total) = 0.26962E-01 rms(broyden)= 0.26326E-01
rms(prec ) = 0.29855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
2.6489 2.3676 1.0411 1.0411 0.8693 0.8693 0.6084 0.6084 0.6443 0.4048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38261.49176368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71971696
PAW double counting = 34620.83358309 -33951.18323495
entropy T*S EENTRO = -0.02792550
eigenvalues EBANDS = -2593.11793784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31017883 eV
energy without entropy = -445.28225332 energy(sigma->0) = -445.30087033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4090460E-02 (-0.4506818E-03)
number of electron 325.9999800 magnetization
augmentation part 9.1903607 magnetization
Broyden mixing:
rms(total) = 0.19833E-01 rms(broyden)= 0.19688E-01
rms(prec ) = 0.21532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0584
2.6716 2.4184 1.0856 1.0856 0.8838 0.8838 0.6056 0.6056 0.4129 0.4947
0.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38262.31732212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77497103
PAW double counting = 34605.82465297 -33936.16617415
entropy T*S EENTRO = -0.03104995
eigenvalues EBANDS = -2592.35673016
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31426929 eV
energy without entropy = -445.28321934 energy(sigma->0) = -445.30391930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1324228E-02 (-0.9558730E-04)
number of electron 325.9999799 magnetization
augmentation part 9.1856762 magnetization
Broyden mixing:
rms(total) = 0.18137E-01 rms(broyden)= 0.18099E-01
rms(prec ) = 0.21443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
2.9092 2.4136 1.4033 1.0826 1.0826 0.6131 0.6131 0.7725 0.7725 0.9068
0.7320 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38262.64399181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79810473
PAW double counting = 34612.16181301 -33942.51141622
entropy T*S EENTRO = -0.02735552
eigenvalues EBANDS = -2592.05013081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31559352 eV
energy without entropy = -445.28823799 energy(sigma->0) = -445.30647501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2189136E-02 (-0.8749341E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1943062 magnetization
Broyden mixing:
rms(total) = 0.17640E-01 rms(broyden)= 0.17439E-01
rms(prec ) = 0.19734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
2.8987 2.3882 1.8309 1.2372 1.0701 1.0701 0.6062 0.6062 0.7601 0.7601
0.6978 0.6978 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.28931022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83345455
PAW double counting = 34624.67562794 -33955.03467235
entropy T*S EENTRO = -0.03360128
eigenvalues EBANDS = -2591.42666440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31778265 eV
energy without entropy = -445.28418137 energy(sigma->0) = -445.30658223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1427079E-02 (-0.6534204E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1905296 magnetization
Broyden mixing:
rms(total) = 0.80831E-02 rms(broyden)= 0.80781E-02
rms(prec ) = 0.95362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
2.9501 2.4139 1.6090 1.6090 0.9958 0.9958 0.8583 0.8583 0.6030 0.6030
0.6801 0.6801 0.6849 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.63204006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85316411
PAW double counting = 34641.05885189 -33971.43038971
entropy T*S EENTRO = -0.03188710
eigenvalues EBANDS = -2591.09429197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.31920973 eV
energy without entropy = -445.28732263 energy(sigma->0) = -445.30858070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.9496164E-03 (-0.2583902E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1917506 magnetization
Broyden mixing:
rms(total) = 0.75168E-02 rms(broyden)= 0.75161E-02
rms(prec ) = 0.89520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.9986 2.4294 2.4294 1.6652 1.0807 1.0807 0.9702 0.9702 0.6060 0.6060
0.4057 0.7218 0.7218 0.6930 0.6930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.53462121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84892693
PAW double counting = 34640.12343039 -33970.49326344
entropy T*S EENTRO = -0.03199423
eigenvalues EBANDS = -2591.19002088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32015935 eV
energy without entropy = -445.28816511 energy(sigma->0) = -445.30949460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1772987E-02 (-0.4839877E-04)
number of electron 325.9999799 magnetization
augmentation part 9.1849224 magnetization
Broyden mixing:
rms(total) = 0.13080E-01 rms(broyden)= 0.12968E-01
rms(prec ) = 0.14486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
3.3698 2.5504 2.5504 1.1142 1.1142 1.0984 1.0984 1.1415 0.6063 0.6063
0.4057 0.7087 0.7087 0.8977 0.7155 0.7155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.61912926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86523043
PAW double counting = 34651.78198417 -33982.16081435
entropy T*S EENTRO = -0.02806277
eigenvalues EBANDS = -2591.11852367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32193233 eV
energy without entropy = -445.29386957 energy(sigma->0) = -445.31257808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2819989E-03 (-0.1380832E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1879770 magnetization
Broyden mixing:
rms(total) = 0.54301E-02 rms(broyden)= 0.54012E-02
rms(prec ) = 0.57377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
4.0512 2.5159 2.5159 1.5528 1.4212 1.4212 1.1194 1.1194 0.6067 0.6067
0.4057 0.7405 0.7405 0.7972 0.7972 0.6719 0.6719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.57693338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86345382
PAW double counting = 34650.92591700 -33981.30356346
entropy T*S EENTRO = -0.03004977
eigenvalues EBANDS = -2591.15842165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32221433 eV
energy without entropy = -445.29216457 energy(sigma->0) = -445.31219774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5656418E-03 (-0.1923205E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1887354 magnetization
Broyden mixing:
rms(total) = 0.31595E-02 rms(broyden)= 0.31505E-02
rms(prec ) = 0.33127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
5.0428 2.9554 2.4232 1.7193 1.7193 1.0507 1.0507 1.0479 1.0479 0.6065
0.6065 0.4057 0.7211 0.7211 0.7767 0.7767 0.7022 0.7022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.47577208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86533267
PAW double counting = 34653.04273580 -33983.41944858
entropy T*S EENTRO = -0.03034148
eigenvalues EBANDS = -2591.26266941
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32277998 eV
energy without entropy = -445.29243849 energy(sigma->0) = -445.31266615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2003411E-03 (-0.3419301E-05)
number of electron 325.9999800 magnetization
augmentation part 9.1882525 magnetization
Broyden mixing:
rms(total) = 0.30903E-02 rms(broyden)= 0.30890E-02
rms(prec ) = 0.32825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
5.2077 2.8648 2.3920 1.8827 1.8827 1.1214 1.1214 1.0096 1.0096 0.6066
0.6066 0.4057 0.7351 0.7351 0.8471 0.8471 0.7665 0.6637 0.6637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.36897798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86371466
PAW double counting = 34651.52855179 -33981.90543691
entropy T*S EENTRO = -0.03001488
eigenvalues EBANDS = -2591.36820009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32298032 eV
energy without entropy = -445.29296544 energy(sigma->0) = -445.31297536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.5579670E-04 (-0.3578627E-05)
number of electron 325.9999800 magnetization
augmentation part 9.1882458 magnetization
Broyden mixing:
rms(total) = 0.25588E-02 rms(broyden)= 0.25579E-02
rms(prec ) = 0.27955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
5.5997 2.6382 2.3326 2.3326 1.3635 1.3635 1.0022 1.0022 0.9807 0.9807
0.6067 0.6067 0.4057 0.9251 0.9251 0.7225 0.7225 0.7356 0.7356 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.27346419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86137723
PAW double counting = 34649.25304105 -33979.62882818
entropy T*S EENTRO = -0.02996049
eigenvalues EBANDS = -2591.46258464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32303611 eV
energy without entropy = -445.29307562 energy(sigma->0) = -445.31304928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4415042E-04 (-0.7347564E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1885365 magnetization
Broyden mixing:
rms(total) = 0.14157E-02 rms(broyden)= 0.14137E-02
rms(prec ) = 0.15356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
6.7592 2.6637 2.6637 2.5657 1.7873 1.7873 1.0232 1.0232 1.0192 1.0192
0.6066 0.6066 0.4057 0.7292 0.7292 0.8734 0.8734 0.8986 0.7479 0.7098
0.7098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.20435084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86001491
PAW double counting = 34647.83151894 -33978.20642415
entropy T*S EENTRO = -0.03016740
eigenvalues EBANDS = -2591.53105483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32308026 eV
energy without entropy = -445.29291286 energy(sigma->0) = -445.31302446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.6043182E-04 (-0.1282163E-05)
number of electron 325.9999800 magnetization
augmentation part 9.1888222 magnetization
Broyden mixing:
rms(total) = 0.85842E-03 rms(broyden)= 0.85761E-03
rms(prec ) = 0.96273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
6.9976 2.8250 2.8250 2.5679 2.2381 1.3737 1.0147 1.0147 1.0896 1.0896
0.9002 0.9002 0.6066 0.6066 0.4057 0.7259 0.7259 0.8531 0.8531 0.7070
0.7070 0.6845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.08039043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85744935
PAW double counting = 34646.87463725 -33977.24879641
entropy T*S EENTRO = -0.03020426
eigenvalues EBANDS = -2591.65321929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32314070 eV
energy without entropy = -445.29293643 energy(sigma->0) = -445.31307261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1114243E-04 (-0.3169017E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1891996 magnetization
Broyden mixing:
rms(total) = 0.71240E-03 rms(broyden)= 0.69957E-03
rms(prec ) = 0.78906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
7.4567 3.0737 3.0737 2.5021 2.5021 0.9471 0.9471 1.2340 1.2340 1.0633
1.0633 1.1155 1.1155 0.6066 0.6066 0.4057 0.7283 0.7283 0.8304 0.8304
0.6934 0.6934 0.6599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.04847068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85677499
PAW double counting = 34646.47347206 -33976.84776394
entropy T*S EENTRO = -0.03049562
eigenvalues EBANDS = -2591.68405175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32315184 eV
energy without entropy = -445.29265622 energy(sigma->0) = -445.31298663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1259364E-04 (-0.2091642E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1892320 magnetization
Broyden mixing:
rms(total) = 0.63160E-03 rms(broyden)= 0.63142E-03
rms(prec ) = 0.70194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
7.6164 2.8386 2.8386 2.8854 2.4919 1.3569 1.3569 0.9686 0.9686 1.1471
1.1471 1.0040 1.0040 0.6066 0.6066 0.4057 0.7294 0.7294 0.8216 0.8216
0.7062 0.7062 0.7577 0.6954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38263.00253297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85610909
PAW double counting = 34646.38452157 -33976.75873081
entropy T*S EENTRO = -0.03047005
eigenvalues EBANDS = -2591.72944437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32316443 eV
energy without entropy = -445.29269438 energy(sigma->0) = -445.31300775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3193974E-05 (-0.1130690E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1892320 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.07550890
-Hartree energ DENC = -38262.98980329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85593009
PAW double counting = 34646.39579576 -33976.76999882
entropy T*S EENTRO = -0.03043504
eigenvalues EBANDS = -2591.74203943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32316763 eV
energy without entropy = -445.29273258 energy(sigma->0) = -445.31302261
--------------------------------------------------------------------------------------------------------
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 -89.7247 2 -89.7446 3 -89.7205 4 -89.7173 5 -89.8638
6 -89.8592 7 -89.5776 8 -90.0634 9 -89.5852 10 -90.0579
11 -90.6104 12 -89.6871 13 -89.7326 14 -89.7062 15 -89.8017
16 -89.8204 17 -89.8237 18 -89.6975 19 -90.0531 20 -89.7360
21 -90.0655 22 -89.7163 23 -89.7793 24 -89.7230 25 -89.7199
26 -89.9714 27 -89.8420 28 -89.5486 29 -90.0741 30 -89.5793
31 -90.0571 32 -89.7035 33 -89.7277 34 -89.6978 35 -89.7805
36 -89.7720 37 -89.9866 38 -89.7477 39 -90.0505 40 -89.7463
41 -90.0625 42 -90.6306 43 -76.4454 44 -76.6239 45 -76.8553
46 -76.8514 47 -76.5789 48 -76.4672 49 -76.8496 50 -76.8545
51 -76.4604 52 -76.6391 53 -76.8418 54 -76.8494 55 -76.6406
56 -76.6174 57 -76.8520 58 -76.8462 59 -39.8228 60 -40.1606
61 -40.1916 62 -39.8016 63 -40.3500 64 -40.1912 65 -40.1660
66 -40.2255 67 -39.8106 68 -40.1725 69 -40.1903 70 -39.8562
71 -40.1904 72 -40.1581 73 -37.8570 74 -69.4234 75 -80.8897
76 -80.0357 77 -80.7310 78 -80.3055 79 -78.0550 80 -80.5588
E-fermi : -0.7482 XC(G=0): -5.5307 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2770 2.00000
2 -24.7466 2.00000
3 -24.6948 2.00000
4 -24.1656 2.00000
5 -23.7999 2.00000
6 -22.2766 2.00000
7 -21.5898 2.00000
8 -21.5465 2.00000
9 -21.4468 2.00000
10 -21.0599 2.00000
11 -21.0589 2.00000
12 -21.0573 2.00000
13 -21.0528 2.00000
14 -20.8677 2.00000
15 -20.8506 2.00000
16 -20.8175 2.00000
17 -20.7181 2.00000
18 -20.6397 2.00000
19 -20.6209 2.00000
20 -20.5602 2.00000
21 -20.4594 2.00000
22 -20.2947 2.00000
23 -15.7267 2.00000
24 -12.2312 2.00000
25 -11.5603 2.00000
26 -11.2398 2.00000
27 -11.1560 2.00000
28 -10.8512 2.00000
29 -10.8165 2.00000
30 -10.6057 2.00000
31 -10.5161 2.00000
32 -10.3070 2.00000
33 -10.2935 2.00000
34 -10.1935 2.00000
35 -10.1782 2.00000
36 -10.0987 2.00000
37 -10.0685 2.00000
38 -9.9707 2.00000
39 -9.9235 2.00000
40 -9.9102 2.00000
41 -9.6110 2.00000
42 -9.5457 2.00000
43 -9.5096 2.00000
44 -9.4963 2.00000
45 -9.3692 2.00000
46 -9.2659 2.00000
47 -9.2149 2.00000
48 -9.0366 2.00000
49 -8.9587 2.00000
50 -8.7642 2.00000
51 -8.7196 2.00000
52 -8.6041 2.00000
53 -8.5425 2.00000
54 -8.3926 2.00000
55 -8.2606 2.00000
56 -7.9984 2.00000
57 -7.9513 2.00000
58 -7.8544 2.00000
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60 -7.6637 2.00000
61 -7.5685 2.00000
62 -7.5137 2.00000
63 -7.4901 2.00000
64 -7.3564 2.00000
65 -7.1943 2.00000
66 -7.0630 2.00000
67 -6.9964 2.00000
68 -6.9138 2.00000
69 -6.8468 2.00000
70 -6.8099 2.00000
71 -6.7560 2.00000
72 -6.7282 2.00000
73 -6.7071 2.00000
74 -6.6103 2.00000
75 -6.5497 2.00000
76 -6.4595 2.00000
77 -6.3481 2.00000
78 -6.2422 2.00000
79 -6.2020 2.00000
80 -6.1318 2.00000
81 -6.0832 2.00000
82 -5.8699 2.00000
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84 -5.7117 2.00000
85 -5.6744 2.00000
86 -5.6141 2.00000
87 -5.5867 2.00000
88 -5.5346 2.00000
89 -5.4829 2.00000
90 -5.4468 2.00000
91 -5.4326 2.00000
92 -5.2383 2.00000
93 -5.1518 2.00000
94 -5.1270 2.00000
95 -5.0210 2.00000
96 -5.0106 2.00000
97 -4.9612 2.00000
98 -4.8979 2.00000
99 -4.8759 2.00000
100 -4.8728 2.00000
101 -4.7636 2.00000
102 -4.7292 2.00000
103 -4.6786 2.00000
104 -4.6192 2.00000
105 -4.5889 2.00000
106 -4.5737 2.00000
107 -4.5514 2.00000
108 -4.5072 2.00000
109 -4.4960 2.00000
110 -4.4662 2.00000
111 -4.3738 2.00000
112 -4.3309 2.00000
113 -4.3157 2.00000
114 -4.3104 2.00000
115 -4.2730 2.00000
116 -4.2259 2.00000
117 -4.1398 2.00000
118 -4.0985 2.00000
119 -4.0435 2.00000
120 -3.9987 2.00000
121 -3.9776 2.00000
122 -3.9657 2.00000
123 -3.9317 2.00000
124 -3.8634 2.00000
125 -3.6932 2.00000
126 -3.6626 2.00000
127 -3.6036 2.00000
128 -3.5855 2.00000
129 -3.5693 2.00000
130 -3.5054 2.00000
131 -3.4186 2.00000
132 -3.3842 2.00000
133 -3.3539 2.00000
134 -3.3318 2.00000
135 -3.3046 2.00000
136 -3.0644 2.00000
137 -3.0291 2.00000
138 -2.5425 2.00000
139 -2.5313 2.00000
140 -2.5091 2.00000
141 -2.3711 2.00000
142 -2.3167 2.00000
143 -2.2547 2.00000
144 -2.2504 2.00000
145 -2.2196 2.00000
146 -2.2130 2.00000
147 -2.1978 2.00000
148 -2.1691 2.00000
149 -2.1228 2.00000
150 -2.1126 2.00000
151 -2.0911 2.00000
152 -2.0494 2.00000
153 -1.9543 2.00000
154 -1.9392 2.00000
155 -1.8378 2.00000
156 -1.8226 2.00000
157 -1.7029 2.00000
158 -1.6268 2.00000
159 -1.5239 2.00000
160 -1.3242 2.00036
161 -1.0836 2.03909
162 -0.8554 1.77866
163 -0.6930 0.55211
164 -0.5385 -0.05890
165 0.4326 -0.00000
166 0.7542 -0.00000
167 0.7610 -0.00000
168 0.8201 -0.00000
169 0.8331 -0.00000
170 0.8357 -0.00000
171 1.0059 -0.00000
172 1.0293 -0.00000
173 1.0768 -0.00000
174 1.1111 -0.00000
175 1.1627 -0.00000
176 1.3195 -0.00000
177 1.3431 -0.00000
178 1.4923 -0.00000
179 1.6634 -0.00000
180 1.7105 -0.00000
181 1.8194 -0.00000
182 1.8256 -0.00000
183 2.1890 -0.00000
184 2.1957 -0.00000
185 2.2653 -0.00000
186 2.3536 -0.00000
187 2.3666 -0.00000
188 2.3956 -0.00000
189 2.5142 -0.00000
190 2.5584 -0.00000
191 2.5874 -0.00000
192 2.6106 -0.00000
193 2.6382 -0.00000
194 2.6778 -0.00000
195 2.6989 -0.00000
196 2.9260 -0.00000
197 2.9406 -0.00000
198 2.9860 -0.00000
199 3.0969 -0.00000
200 3.2264 -0.00000
201 3.2882 -0.00000
202 3.3043 -0.00000
203 3.3250 -0.00000
204 3.3410 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2758 2.00000
2 -24.7442 2.00000
3 -24.6974 2.00000
4 -24.1643 2.00000
5 -23.7994 2.00000
6 -22.2756 2.00000
7 -21.4331 2.00000
8 -21.4311 2.00000
9 -21.3997 2.00000
10 -21.3980 2.00000
11 -21.2889 2.00000
12 -21.2570 2.00000
13 -20.8135 2.00000
14 -20.7413 2.00000
15 -20.7391 2.00000
16 -20.7259 2.00000
17 -20.7022 2.00000
18 -20.6983 2.00000
19 -20.6375 2.00000
20 -20.4785 2.00000
21 -20.4629 2.00000
22 -20.4273 2.00000
23 -15.7258 2.00000
24 -11.7070 2.00000
25 -11.6936 2.00000
26 -11.0953 2.00000
27 -11.0655 2.00000
28 -10.8749 2.00000
29 -10.8137 2.00000
30 -10.7001 2.00000
31 -10.6838 2.00000
32 -10.6416 2.00000
33 -10.5195 2.00000
34 -10.4368 2.00000
35 -10.4030 2.00000
36 -10.2375 2.00000
37 -10.1766 2.00000
38 -10.1554 2.00000
39 -10.1365 2.00000
40 -9.6702 2.00000
41 -9.6072 2.00000
42 -9.5669 2.00000
43 -9.4645 2.00000
44 -9.4361 2.00000
45 -9.3378 2.00000
46 -9.2711 2.00000
47 -9.2677 2.00000
48 -9.2413 2.00000
49 -9.1839 2.00000
50 -8.6765 2.00000
51 -8.5533 2.00000
52 -8.5370 2.00000
53 -8.3241 2.00000
54 -8.3129 2.00000
55 -8.2496 2.00000
56 -8.1712 2.00000
57 -7.9724 2.00000
58 -7.8154 2.00000
59 -7.6914 2.00000
60 -7.4259 2.00000
61 -7.4125 2.00000
62 -7.3857 2.00000
63 -7.3193 2.00000
64 -7.2760 2.00000
65 -7.2111 2.00000
66 -7.1459 2.00000
67 -7.0063 2.00000
68 -6.7599 2.00000
69 -6.7227 2.00000
70 -6.7136 2.00000
71 -6.5327 2.00000
72 -6.5037 2.00000
73 -6.3738 2.00000
74 -6.3403 2.00000
75 -6.2410 2.00000
76 -6.1196 2.00000
77 -5.9644 2.00000
78 -5.9149 2.00000
79 -5.8470 2.00000
80 -5.8266 2.00000
81 -5.7998 2.00000
82 -5.7666 2.00000
83 -5.7288 2.00000
84 -5.6585 2.00000
85 -5.6102 2.00000
86 -5.5146 2.00000
87 -5.3915 2.00000
88 -5.3643 2.00000
89 -5.3379 2.00000
90 -5.3167 2.00000
91 -5.2548 2.00000
92 -5.2450 2.00000
93 -5.2406 2.00000
94 -5.1605 2.00000
95 -5.1301 2.00000
96 -5.0780 2.00000
97 -5.0618 2.00000
98 -5.0276 2.00000
99 -4.9402 2.00000
100 -4.8735 2.00000
101 -4.8629 2.00000
102 -4.8215 2.00000
103 -4.7878 2.00000
104 -4.7860 2.00000
105 -4.7624 2.00000
106 -4.6508 2.00000
107 -4.6461 2.00000
108 -4.5703 2.00000
109 -4.4924 2.00000
110 -4.4495 2.00000
111 -4.4224 2.00000
112 -4.3946 2.00000
113 -4.3696 2.00000
114 -4.3443 2.00000
115 -4.2735 2.00000
116 -4.2211 2.00000
117 -4.1943 2.00000
118 -4.1655 2.00000
119 -4.1268 2.00000
120 -4.1040 2.00000
121 -4.0648 2.00000
122 -3.9565 2.00000
123 -3.9080 2.00000
124 -3.8308 2.00000
125 -3.8015 2.00000
126 -3.7779 2.00000
127 -3.7631 2.00000
128 -3.6941 2.00000
129 -3.6859 2.00000
130 -3.6621 2.00000
131 -3.5526 2.00000
132 -3.5124 2.00000
133 -3.3134 2.00000
134 -3.2749 2.00000
135 -3.2380 2.00000
136 -3.2167 2.00000
137 -3.1405 2.00000
138 -3.1221 2.00000
139 -2.9731 2.00000
140 -2.9595 2.00000
141 -2.9448 2.00000
142 -2.9024 2.00000
143 -2.7894 2.00000
144 -2.7786 2.00000
145 -2.5713 2.00000
146 -2.5201 2.00000
147 -2.4152 2.00000
148 -2.2541 2.00000
149 -2.2495 2.00000
150 -2.2074 2.00000
151 -2.2034 2.00000
152 -2.0912 2.00000
153 -2.0896 2.00000
154 -2.0398 2.00000
155 -2.0270 2.00000
156 -1.9152 2.00000
157 -1.9081 2.00000
158 -1.8060 2.00000
159 -1.7937 2.00000
160 -1.7333 2.00000
161 -1.7094 2.00000
162 -1.5785 2.00000
163 -1.5744 2.00000
164 -0.6955 0.57102
165 0.5016 -0.00000
166 0.5070 -0.00000
167 0.9758 -0.00000
168 0.9781 -0.00000
169 1.6129 -0.00000
170 1.6762 -0.00000
171 1.7362 -0.00000
172 1.7455 -0.00000
173 1.7593 -0.00000
174 1.7891 -0.00000
175 1.9089 -0.00000
176 1.9261 -0.00000
177 2.1088 -0.00000
178 2.1280 -0.00000
179 2.3011 -0.00000
180 2.3119 -0.00000
181 2.3759 -0.00000
182 2.3912 -0.00000
183 2.4855 -0.00000
184 2.4944 -0.00000
185 2.5022 -0.00000
186 2.5195 -0.00000
187 2.5285 -0.00000
188 2.5474 -0.00000
189 2.7181 -0.00000
190 2.7267 -0.00000
191 2.7650 -0.00000
192 2.7775 -0.00000
193 2.9405 -0.00000
194 2.9698 -0.00000
195 3.4425 -0.00000
196 3.4647 -0.00000
197 3.5327 -0.00000
198 3.5414 -0.00000
199 3.6076 -0.00000
200 3.6309 -0.00000
201 3.6379 -0.00000
202 3.6489 -0.00000
203 3.7453 -0.00000
204 3.7882 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2766 2.00000
2 -24.7463 2.00000
3 -24.6943 2.00000
4 -24.1651 2.00000
5 -23.7994 2.00000
6 -22.2761 2.00000
7 -21.5731 2.00000
8 -21.5640 2.00000
9 -21.4465 2.00000
10 -21.0590 2.00000
11 -21.0583 2.00000
12 -21.0582 2.00000
13 -21.0530 2.00000
14 -20.8675 2.00000
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16 -20.8201 2.00000
17 -20.7165 2.00000
18 -20.6395 2.00000
19 -20.5983 2.00000
20 -20.5810 2.00000
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22 -20.2970 2.00000
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25 -11.9481 2.00000
26 -11.3521 2.00000
27 -11.3122 2.00000
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34 -10.1520 2.00000
35 -10.0777 2.00000
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37 -10.0290 2.00000
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102 -4.7697 2.00000
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105 -4.6639 2.00000
106 -4.6507 2.00000
107 -4.5784 2.00000
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111 -4.4124 2.00000
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113 -4.3213 2.00000
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116 -4.2006 2.00000
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118 -4.1529 2.00000
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120 -4.0445 2.00000
121 -3.9839 2.00000
122 -3.9022 2.00000
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124 -3.6807 2.00000
125 -3.5190 2.00000
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128 -3.4433 2.00000
129 -3.3429 2.00000
130 -3.3155 2.00000
131 -3.3017 2.00000
132 -3.2962 2.00000
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134 -3.2586 2.00000
135 -3.0367 2.00000
136 -3.0093 2.00000
137 -2.8487 2.00000
138 -2.8160 2.00000
139 -2.7161 2.00000
140 -2.6775 2.00000
141 -2.5858 2.00000
142 -2.5643 2.00000
143 -2.5422 2.00000
144 -2.5028 2.00000
145 -2.4011 2.00000
146 -2.2532 2.00000
147 -2.2499 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29686.34699-35375.91118 29256.57381 115.66936 28.39199 86.48270
Hartree 34086.98618-29026.24173 33202.11748 45.02606 37.91763 67.10034
E(xc) -1328.17997 -1329.63703 -1327.40072 0.31224 -0.04019 0.00387
Local -68032.03806 60133.07916-66680.01951 -159.44654 -72.51936 -157.95601
n-local 894.89495 906.44672 909.01321 -0.73156 -0.58555 1.35451
augment -23.20861 -20.05224 -24.46271 -0.35215 0.24965 1.03046
Kinetic 4566.98833 4547.67832 4501.76495 -2.25897 5.43259 0.54903
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6535543 -20.0813294 -17.8568360 -1.7815751 -1.1532453 -1.4351047
in kB -2.7831213 -15.2970971 -13.6025733 -1.3571276 -0.8784929 -1.0932014
external PRESSURE = -10.5609305 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.413E+02 0.109E+03 -.311E+02 0.466E+02 -.110E+03 0.358E+02 -.528E+01 0.793E+00 -.469E+01 -.373E-04 0.425E-03 -.716E-04
-.417E+02 0.110E+03 0.313E+02 0.470E+02 -.111E+03 -.360E+02 -.531E+01 0.851E+00 0.472E+01 0.535E-05 0.282E-03 0.385E-05
0.423E+02 -.856E+02 -.284E+02 -.476E+02 0.868E+02 0.328E+02 0.519E+01 -.113E+01 -.443E+01 -.111E-03 -.715E-03 -.237E-04
0.456E+02 -.102E+03 0.241E+02 -.505E+02 0.107E+03 -.299E+02 0.469E+01 -.443E+01 0.553E+01 -.201E-03 -.945E-03 0.233E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.860E+00 -.471E+01 -.192E-04 0.289E-03 0.101E-04
-.413E+02 0.109E+03 0.304E+02 0.466E+02 -.110E+03 -.350E+02 -.529E+01 0.874E+00 0.465E+01 0.309E-05 0.422E-03 -.133E-05
-.316E+02 -.122E+03 0.289E+02 0.364E+02 0.129E+03 -.299E+02 -.484E+01 -.628E+01 0.900E+00 0.252E-03 -.781E-03 -.115E-03
0.372E+02 -.812E+02 0.306E+02 -.424E+02 0.821E+02 -.350E+02 0.516E+01 -.812E+00 0.443E+01 0.896E-04 -.737E-03 -.208E-04
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.529E+01 0.839E+00 -.469E+01 -.333E-04 0.421E-03 -.696E-04
-.416E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.360E+02 -.531E+01 0.858E+00 0.471E+01 0.155E-04 0.280E-03 -.559E-05
0.351E+02 -.855E+02 -.331E+02 -.404E+02 0.865E+02 0.377E+02 0.513E+01 -.103E+01 -.454E+01 0.942E-04 -.759E-03 -.193E-03
-.417E+02 0.110E+03 -.312E+02 0.470E+02 -.111E+03 0.359E+02 -.531E+01 0.841E+00 -.472E+01 -.159E-04 0.284E-03 0.995E-05
-.412E+02 0.109E+03 0.306E+02 0.465E+02 -.110E+03 -.352E+02 -.528E+01 0.830E+00 0.467E+01 0.174E-04 0.422E-03 -.162E-04
0.596E+01 -.568E+02 -.664E+01 -.589E+01 0.509E+02 0.639E+01 -.106E+00 0.660E+01 0.319E+00 -.266E-03 0.156E-02 0.322E-03
0.598E+02 -.558E+03 -.106E+03 -.679E+02 0.572E+03 0.110E+03 0.774E+01 -.138E+02 -.316E+01 -.318E-02 -.161E-02 0.304E-02
-.224E+03 -.796E+03 -.702E+02 0.268E+03 0.812E+03 0.610E+02 -.441E+02 -.166E+02 0.903E+01 0.477E-02 -.432E-02 0.312E-02
0.912E+02 -.806E+03 0.357E+03 -.101E+03 0.821E+03 -.398E+03 0.994E+01 -.149E+02 0.419E+02 -.310E-02 -.410E-02 -.417E-02
0.445E+02 -.800E+03 -.332E+03 -.566E+02 0.817E+03 0.376E+03 0.121E+02 -.171E+02 -.438E+02 0.169E-02 -.412E-02 0.588E-02
0.204E+03 -.745E+03 -.132E+02 -.236E+03 0.754E+03 0.253E+02 0.322E+02 -.955E+01 -.122E+02 -.442E-02 -.492E-02 -.177E-02
0.231E+02 -.826E+03 -.405E+02 -.240E+02 0.872E+03 0.428E+02 0.883E+00 -.467E+02 -.231E+01 -.708E-03 0.512E-02 0.923E-03
-.238E+03 -.799E+03 0.260E+03 0.263E+03 0.811E+03 -.271E+03 -.240E+02 -.126E+02 0.993E+01 0.419E-02 -.313E-02 -.120E-01
-----------------------------------------------------------------------------------------------
-.637E+02 0.537E+02 0.343E+02 0.227E-12 0.102E-11 -.171E-12 0.637E+02 -.536E+02 -.342E+02 -.275E-02 -.771E-01 -.504E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50654 7.78891 0.68301 0.006956 -0.000451 -0.017025
6.51223 9.75538 4.81816 -0.015877 0.008883 0.019175
0.75922 7.78405 2.08839 0.008900 -0.001481 0.023935
0.76050 9.71189 3.44258 0.011880 0.011677 0.021719
6.56835 13.71161 4.73803 0.032395 -0.150581 -0.037098
0.80186 13.63159 3.33843 -0.065118 -0.027143 -0.029126
6.51441 11.61826 0.71408 0.028661 0.035221 -0.033275
6.47807 5.81635 4.79105 0.005458 0.006526 0.014870
0.76898 11.62148 2.09834 0.000006 0.006410 0.027681
0.72970 5.79750 3.40187 0.003421 0.001836 -0.002082
2.62795 16.72405 5.60269 -0.322597 1.040816 0.011871
6.50922 7.79884 6.12287 0.002713 -0.004755 -0.022981
6.51090 9.72809 10.17717 0.026538 0.013292 0.008210
0.76175 7.82417 7.52115 0.006749 0.015055 0.033064
0.76760 9.81296 8.80707 0.004903 0.015678 -0.055079
6.51182 13.60956 10.28632 0.107877 0.024620 0.013805
0.78236 13.75683 8.93899 -0.060548 -0.614461 0.264276
6.52155 11.75043 6.09376 -0.001751 0.028608 -0.050419
6.47816 5.79778 10.21489 0.006215 -0.001464 0.007413
0.76783 11.81617 7.50256 0.004217 0.063789 0.073198
0.73235 5.82396 8.83283 0.006470 0.017140 -0.023262
2.67476 7.79002 0.68278 -0.000385 -0.016097 -0.023232
2.67555 9.77722 4.81853 0.020135 0.008898 0.006297
4.59054 7.79111 2.08734 -0.007082 0.018698 0.037644
4.59604 9.71792 3.44809 -0.006351 0.023897 0.011522
2.73416 13.70672 4.68205 0.040237 0.469015 0.321886
4.65571 13.65492 3.34735 0.087458 -0.056701 -0.006420
2.69476 11.61274 0.73449 0.010545 -0.004841 -0.009005
2.64608 5.81395 4.78875 -0.001433 0.024572 0.016183
4.61385 11.63807 2.11470 0.034886 -0.013820 -0.016742
4.56253 5.80546 3.40294 0.000879 0.000535 -0.006758
2.67404 7.80519 6.11784 -0.002762 0.018370 -0.033343
2.68315 9.73284 10.18408 -0.018422 -0.019095 0.012403
4.59009 7.80786 7.51599 -0.002575 -0.001143 0.016547
4.59454 9.78287 8.80587 -0.000369 0.012925 -0.043794
2.67919 13.59022 10.31397 0.013667 -0.056261 0.077369
4.58309 13.65813 8.93992 0.021305 0.258395 -0.197199
2.68329 11.78757 6.09179 -0.020468 -0.088989 0.023065
2.64820 5.79716 10.21611 -0.002694 0.004326 0.012362
4.60030 11.76656 7.49380 0.000400 -0.023788 0.053950
4.56255 5.81473 8.83002 0.000417 0.005174 -0.014782
4.58390 16.70681 8.07407 -0.154533 -0.007459 0.041898
2.82076 15.10434 5.58998 0.035342 -0.779493 -0.316910
0.85560 14.93217 2.27981 -0.016856 0.040574 -0.045333
2.56377 4.51159 5.85978 -0.008831 0.028270 -0.009741
0.64537 4.48729 2.34095 -0.009372 0.006662 0.010830
2.79191 14.91152 0.50624 0.049630 0.018865 0.032561
1.04907 15.26211 8.37598 0.229844 0.096321 -0.052750
2.56216 4.49132 0.44450 -0.011315 0.001140 -0.008445
0.64773 4.54042 7.73988 -0.011088 0.008418 0.015017
6.60765 14.99374 5.78112 0.143864 0.183995 0.085215
4.71040 14.96578 2.30109 0.027714 0.009102 -0.004007
6.39324 4.51555 5.86315 -0.010967 0.000001 -0.011061
4.47946 4.49730 2.33973 -0.010940 -0.001211 0.010802
6.59847 14.93583 0.48101 0.052344 0.003407 -0.055939
4.58342 15.07798 8.07576 -0.035186 -0.149823 0.107953
6.39462 4.49182 0.44296 -0.012135 -0.000917 -0.007734
4.47863 4.52625 7.74361 -0.006351 -0.001059 0.009049
0.09051 15.02854 1.62603 0.001085 -0.012861 0.019961
7.15270 4.43538 6.51608 0.012542 -0.004505 0.008825
1.40312 4.39986 1.68851 0.012578 -0.003884 -0.008380
2.02148 15.04073 1.14396 -0.037273 0.019115 0.026627
0.49418 15.73996 7.74319 -0.211103 0.309345 -0.279180
7.15223 4.40300 1.09542 0.012128 -0.004389 0.007386
1.40949 4.44854 7.09105 0.011530 0.000901 -0.005519
7.21928 15.75235 5.64372 -0.102173 -0.007617 -0.035650
3.93753 15.04909 1.65556 -0.027128 0.029089 -0.032711
3.32277 4.42527 6.51217 0.012402 0.003418 0.007016
5.23725 4.40887 1.68755 0.012793 -0.005788 -0.010535
5.84025 15.05070 1.13446 -0.080576 0.023458 0.063763
3.32001 4.40508 1.09692 0.013461 -0.005331 0.009758
5.23912 4.44062 7.09219 0.012107 -0.005625 -0.006520
3.33570 19.06024 7.12684 -0.028291 0.732521 0.067302
3.43884 17.43168 7.00267 -0.428582 -0.184741 0.277652
6.06712 17.19580 7.77647 0.113378 0.038016 -0.080105
2.26474 17.21122 4.09897 0.003333 -0.112235 0.282140
4.19996 17.22702 9.52674 -0.034055 -0.009839 0.196680
1.04982 16.90770 6.17166 0.386518 -0.223719 -0.216318
3.31650 20.04814 7.17632 -0.013518 -0.557048 -0.011670
4.30755 17.45379 5.32800 0.142824 -0.528359 -0.568751
-----------------------------------------------------------------------------------
total drift: 0.039658 -0.000514 0.049692
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.3231676257 eV
energy without entropy= -445.2927325813 energy(sigma->0) = -445.31302261
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.705 0.924 0.164 1.793
6 0.709 0.927 0.154 1.790
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.597 0.893 0.462 1.952
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.724 0.916 0.059 1.699
16 0.712 0.926 0.151 1.788
17 0.706 0.928 0.176 1.810
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.690
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.707
23 0.724 0.921 0.060 1.704
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.704 0.913 0.160 1.777
27 0.711 0.927 0.154 1.791
28 0.726 0.943 0.060 1.729
29 0.706 0.914 0.148 1.768
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.771
32 0.725 0.924 0.057 1.705
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.711 0.933 0.154 1.798
37 0.705 0.914 0.161 1.780
38 0.725 0.918 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.629 0.958 0.491 2.078
43 1.237 2.967 0.005 4.209
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.246 2.955 0.010 4.211
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.245 2.941 0.010 4.195
52 1.247 2.936 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.937 0.009 4.193
56 1.236 2.969 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.143
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 0.149 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.137 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 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.035 2.000 0.008 3.043
75 1.474 3.752 0.006 5.232
76 1.474 3.747 0.005 5.226
77 1.475 3.749 0.006 5.230
78 1.471 3.745 0.004 5.220
79 1.471 3.739 0.006 5.216
80 1.492 3.649 0.004 5.146
--------------------------------------------------
tot 61.83 110.31 5.00 177.14
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): 780.374
User time (sec): 778.431
System time (sec): 1.944
Elapsed time (sec): 780.370
Maximum memory used (kb): 1587988.
Average memory used (kb): N/A
Minor page faults: 174564
Major page faults: 0
Voluntary context switches: 8568