./iterations/neb0_image04_iter65_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 22:44:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.658 0.522- 76 1.58 78 1.62 43 1.64 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.101 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.38
27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.194- 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 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.598 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.604 0.660 0.739- 77 1.59 75 1.60 56 1.65 74 1.70
43 0.353 0.593 0.520- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.125 0.599 0.752- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 42 1.65 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.027 0.623 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.939 0.623 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.434 0.746 0.655- 79 1.01
74 0.471 0.686 0.628- 11 1.69 42 1.70
75 0.805 0.675 0.720- 42 1.60
76 0.363 0.679 0.385- 11 1.58
77 0.557 0.680 0.874- 42 1.59
78 0.132 0.669 0.548- 11 1.62
79 0.416 0.785 0.676- 73 1.01
80 0.588 0.742 0.519-
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)
0.848399190 0.307171430 0.063010060
0.848642120 0.385263060 0.444873450
0.098394150 0.307049680 0.193165600
0.098447710 0.383310010 0.318034540
0.856166960 0.541079440 0.436803700
0.103058350 0.537364000 0.307050890
0.849949630 0.458836930 0.064467030
0.845181540 0.229288600 0.442189970
0.099290880 0.458406920 0.192687460
0.095064580 0.228543610 0.313979440
0.337249640 0.658219300 0.521793130
0.848871720 0.307692550 0.564544660
0.849289780 0.383827060 0.938970700
0.098979930 0.308246360 0.693805370
0.099358800 0.386420010 0.812186170
0.850809020 0.537803560 0.949120720
0.101493420 0.541651290 0.824311870
0.849995030 0.464038860 0.562755230
0.845113640 0.228466120 0.942624920
0.099047860 0.465177960 0.693329530
0.095233160 0.229407180 0.814738050
0.348293260 0.307011630 0.063007110
0.348779250 0.385347040 0.444510590
0.598272560 0.307134350 0.193170990
0.598976720 0.383471690 0.317882710
0.353757440 0.539911810 0.434041220
0.606570990 0.538225690 0.308471990
0.350599890 0.458070380 0.066793230
0.345130370 0.229226840 0.442035610
0.601636400 0.458891390 0.193553200
0.595151810 0.228602150 0.314001960
0.348606700 0.307743210 0.564112160
0.349140730 0.383609160 0.939310460
0.598538560 0.307923780 0.693469200
0.599111720 0.385852840 0.812282480
0.350230260 0.536709310 0.952037070
0.598084330 0.540071280 0.823749110
0.348955860 0.463761530 0.563327030
0.345070440 0.228405360 0.942731950
0.599506380 0.464252370 0.692523170
0.595029390 0.229248350 0.814729170
0.603914250 0.660075250 0.738655490
0.353127100 0.593476100 0.520092450
0.111033230 0.589701820 0.211801060
0.334089510 0.177994430 0.541181910
0.083790600 0.176893020 0.215985010
0.362763290 0.588831040 0.047476030
0.124663540 0.598662830 0.752482790
0.333923340 0.176890390 0.041081670
0.084127020 0.178549790 0.714553820
0.854345810 0.593618720 0.527131160
0.614379230 0.589946510 0.211680840
0.833956220 0.178087340 0.541416470
0.584087240 0.176968610 0.215948350
0.861737570 0.589946930 0.044765470
0.593922140 0.595217230 0.743044790
0.833983840 0.176943490 0.040986220
0.584055990 0.178322860 0.714736700
0.011314500 0.593475060 0.151411680
0.933212480 0.174676230 0.601536060
0.182787720 0.173258010 0.155875860
0.262185970 0.593891170 0.106439730
0.027443480 0.622564570 0.736318140
0.932960320 0.173349520 0.101150180
0.183511020 0.174918640 0.654607060
0.938507810 0.622542760 0.518137480
0.513077710 0.594048410 0.152559760
0.433306710 0.174441070 0.601259150
0.683030790 0.173396960 0.155761080
0.761683110 0.594208180 0.104865510
0.432926810 0.173336720 0.101221500
0.683389410 0.174815120 0.654693000
0.434459210 0.746111240 0.655024540
0.470608020 0.685547200 0.628192730
0.805175930 0.674622840 0.719766530
0.363420600 0.678882290 0.385211260
0.557247710 0.679918510 0.874265870
0.132154440 0.668613380 0.547810320
0.416430370 0.784707240 0.675588460
0.587828380 0.742248760 0.519352390
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)
0.84839919 0.30717143 0.06301006
0.84864212 0.38526306 0.44487345
0.09839415 0.30704968 0.19316560
0.09844771 0.38331001 0.31803454
0.85616696 0.54107944 0.43680370
0.10305835 0.53736400 0.30705089
0.84994963 0.45883693 0.06446703
0.84518154 0.22928860 0.44218997
0.09929088 0.45840692 0.19268746
0.09506458 0.22854361 0.31397944
0.33724964 0.65821930 0.52179313
0.84887172 0.30769255 0.56454466
0.84928978 0.38382706 0.93897070
0.09897993 0.30824636 0.69380537
0.09935880 0.38642001 0.81218617
0.85080902 0.53780356 0.94912072
0.10149342 0.54165129 0.82431187
0.84999503 0.46403886 0.56275523
0.84511364 0.22846612 0.94262492
0.09904786 0.46517796 0.69332953
0.09523316 0.22940718 0.81473805
0.34829326 0.30701163 0.06300711
0.34877925 0.38534704 0.44451059
0.59827256 0.30713435 0.19317099
0.59897672 0.38347169 0.31788271
0.35375744 0.53991181 0.43404122
0.60657099 0.53822569 0.30847199
0.35059989 0.45807038 0.06679323
0.34513037 0.22922684 0.44203561
0.60163640 0.45889139 0.19355320
0.59515181 0.22860215 0.31400196
0.34860670 0.30774321 0.56411216
0.34914073 0.38360916 0.93931046
0.59853856 0.30792378 0.69346920
0.59911172 0.38585284 0.81228248
0.35023026 0.53670931 0.95203707
0.59808433 0.54007128 0.82374911
0.34895586 0.46376153 0.56332703
0.34507044 0.22840536 0.94273195
0.59950638 0.46425237 0.69252317
0.59502939 0.22924835 0.81472917
0.60391425 0.66007525 0.73865549
0.35312710 0.59347610 0.52009245
0.11103323 0.58970182 0.21180106
0.33408951 0.17799443 0.54118191
0.08379060 0.17689302 0.21598501
0.36276329 0.58883104 0.04747603
0.12466354 0.59866283 0.75248279
0.33392334 0.17689039 0.04108167
0.08412702 0.17854979 0.71455382
0.85434581 0.59361872 0.52713116
0.61437923 0.58994651 0.21168084
0.83395622 0.17808734 0.54141647
0.58408724 0.17696861 0.21594835
0.86173757 0.58994693 0.04476547
0.59392214 0.59521723 0.74304479
0.83398384 0.17694349 0.04098622
0.58405599 0.17832286 0.71473670
0.01131450 0.59347506 0.15141168
0.93321248 0.17467623 0.60153606
0.18278772 0.17325801 0.15587586
0.26218597 0.59389117 0.10643973
0.02744348 0.62256457 0.73631814
0.93296032 0.17334952 0.10115018
0.18351102 0.17491864 0.65460706
0.93850781 0.62254276 0.51813748
0.51307771 0.59404841 0.15255976
0.43330671 0.17444107 0.60125915
0.68303079 0.17339696 0.15576108
0.76168311 0.59420818 0.10486551
0.43292681 0.17333672 0.10122150
0.68338941 0.17481512 0.65469300
0.43445921 0.74611124 0.65502454
0.47060802 0.68554720 0.62819273
0.80517593 0.67462284 0.71976653
0.36342060 0.67888229 0.38521126
0.55724771 0.67991851 0.87426587
0.13215444 0.66861338 0.54781032
0.41643037 0.78470724 0.67558846
0.58782838 0.74224876 0.51935239
position of ions in cartesian coordinates (Angst):
6.50136783 7.77948507 0.68285640
6.50322943 9.75724931 4.82120924
0.75400421 7.77640161 2.09338583
0.75441465 9.70778598 3.44662300
6.56089303 13.70348611 4.73375527
0.78974644 13.60938814 3.32759033
6.51324901 11.62059586 0.69864597
6.47671066 5.80700894 4.79212767
0.76087594 11.60970534 2.08820410
0.72848938 5.78814118 3.40267683
2.58437772 16.67019364 5.65480782
6.50498888 7.79268306 6.11811726
6.50819251 9.72088089 10.17586961
0.75849310 7.80670896 7.51894918
0.76139642 9.78655046 8.80187269
6.51983460 13.62052052 10.28586801
0.77775423 13.71796890 8.93328206
6.51359691 11.75234098 6.09872474
6.47619033 5.78617865 10.21547134
0.75901366 11.78119005 7.51379238
0.72978123 5.81001212 8.82952808
2.66900608 7.77543794 0.68282443
2.67273027 9.75937620 4.81727684
4.58462245 7.77854597 2.09344424
4.59001850 9.71188072 3.44497758
2.71087864 13.67391448 4.70381755
4.64821415 13.63121147 3.34299116
2.68668202 11.60118206 0.72385560
2.64476854 5.80544480 4.79045483
4.61039990 11.62197512 2.09758635
4.56070784 5.78962377 3.40292088
2.67140800 7.79396609 6.11343015
2.67550033 9.71536231 10.17955168
4.58666084 7.79853924 7.51530602
4.59105302 9.77218620 8.80291643
2.68384951 13.59280733 10.31747326
4.58318003 13.67795325 8.92718328
2.67408365 11.74531726 6.10492149
2.64430929 5.78463983 10.21663125
4.59407734 11.75774837 7.50505365
4.55976972 5.80598956 8.82943184
4.62785529 16.71719780 8.00500160
2.70604828 15.03049440 5.63637710
0.85085874 14.93490623 2.29534316
2.56016132 4.50792253 5.86492907
0.64209575 4.48002800 2.34068571
2.77989137 14.91285269 0.51451008
0.95530917 15.16185457 8.15485164
2.55888795 4.47996140 0.44521274
0.64467377 4.52198769 7.74380553
6.54693738 15.03410643 5.71265744
4.70804948 14.94110330 2.29404030
6.39068991 4.51027559 5.86747105
4.47591893 4.48194241 2.34028842
6.60358117 14.94111394 0.48513504
4.55128475 15.07459061 8.05256958
6.39090156 4.48130622 0.44417832
4.47567946 4.51624042 7.74578745
0.08670414 15.03046806 1.64088774
7.15130056 4.42388514 6.51900268
1.40072058 4.38796701 1.68926722
2.00915731 15.04100655 1.15351503
0.21030213 15.76719481 7.97967113
7.14936823 4.39028461 1.09619080
1.40626330 4.43002446 7.09414691
7.19187920 15.76664245 5.61519059
3.93176580 15.04498884 1.65332978
3.32047265 4.41792943 6.51600174
5.23413325 4.39148609 1.68802332
5.83685384 15.04903521 1.13645480
3.31756144 4.38996044 1.09696371
5.23688139 4.42740269 7.09507826
3.32930437 18.89616249 7.09867125
3.60631632 17.36230550 6.80788795
6.17014367 17.08563297 7.80029702
2.78492840 17.19350865 4.17463458
4.27024493 17.21975217 9.47464654
1.01271269 16.93343618 5.93676287
3.19114757 19.87365250 7.32152779
4.50458766 18.79834055 5.62835688
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2350
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090114E+04 (-0.1160992E+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 = 22767.68410068
-Hartree energ DENC = -36948.60943566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64918622
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00454500
eigenvalues EBANDS = -538.70148967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.11425946 eV
energy without entropy = 2090.10971446 energy(sigma->0) = 2090.11274446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230083E+04 (-0.2141454E+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 = 22767.68410068
-Hartree energ DENC = -36948.60943566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64918622
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01527545
eigenvalues EBANDS = -2768.76451799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.96858931 eV
energy without entropy = -139.95331386 energy(sigma->0) = -139.96349749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3250927E+03 (-0.3209957E+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 = 22767.68410068
-Hartree energ DENC = -36948.60943566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64918622
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02972288
eigenvalues EBANDS = -3093.84273354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.06125228 eV
energy without entropy = -465.03152941 energy(sigma->0) = -465.05134466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1270881E+02 (-0.1266049E+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 = 22767.68410068
-Hartree energ DENC = -36948.60943566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64918622
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03030153
eigenvalues EBANDS = -3106.55096197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.77005937 eV
energy without entropy = -477.73975784 energy(sigma->0) = -477.75995886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4556788E+00 (-0.4554224E+00)
number of electron 326.0000020 magnetization
augmentation part 12.2475430 magnetization
Broyden mixing:
rms(total) = 0.43005E+01 rms(broyden)= 0.42973E+01
rms(prec ) = 0.44978E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -36948.60943566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64918622
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03035354
eigenvalues EBANDS = -3107.00658873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.22573814 eV
energy without entropy = -478.19538460 energy(sigma->0) = -478.21562029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2971589E+02 (-0.1471276E+02)
number of electron 325.9999922 magnetization
augmentation part 8.4511417 magnetization
Broyden mixing:
rms(total) = 0.37652E+01 rms(broyden)= 0.37629E+01
rms(prec ) = 0.40531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5980
0.5980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37347.74918340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30742311
PAW double counting = 19932.57565233 -19263.80824288
entropy T*S EENTRO = 0.00884609
eigenvalues EBANDS = -2698.41031362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.50984348 eV
energy without entropy = -448.51868957 energy(sigma->0) = -448.51279218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5083975E+01 (-0.2289029E+02)
number of electron 326.0000049 magnetization
augmentation part 9.4359129 magnetization
Broyden mixing:
rms(total) = 0.20632E+01 rms(broyden)= 0.20603E+01
rms(prec ) = 0.21846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
1.1639 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37374.70636472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24297013
PAW double counting = 24068.61069577 -23398.57003097
entropy T*S EENTRO = -0.02358351
eigenvalues EBANDS = -2677.71348023
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.59381865 eV
energy without entropy = -453.57023513 energy(sigma->0) = -453.58595748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.6143866E+01 (-0.9005803E+00)
number of electron 326.0000048 magnetization
augmentation part 9.5043971 magnetization
Broyden mixing:
rms(total) = 0.12843E+01 rms(broyden)= 0.12841E+01
rms(prec ) = 0.13924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
0.4628 0.9646 2.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37419.16293711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.57606904
PAW double counting = 29336.97036855 -28667.50317715
entropy T*S EENTRO = 0.00563614
eigenvalues EBANDS = -2630.90188738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.44995302 eV
energy without entropy = -447.45558916 energy(sigma->0) = -447.45183173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5771041E+00 (-0.3575070E+01)
number of electron 325.9999995 magnetization
augmentation part 8.9296811 magnetization
Broyden mixing:
rms(total) = 0.10465E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.11099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
2.0516 0.9963 0.4358 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37445.16557599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49498884
PAW double counting = 35137.13987668 -34468.77151036
entropy T*S EENTRO = 0.02053761
eigenvalues EBANDS = -2609.15714059
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.87284893 eV
energy without entropy = -446.89338654 energy(sigma->0) = -446.87969480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.8288088E+00 (-0.3959611E+00)
number of electron 325.9999989 magnetization
augmentation part 8.9165632 magnetization
Broyden mixing:
rms(total) = 0.10085E+01 rms(broyden)= 0.10081E+01
rms(prec ) = 0.10710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
1.9441 0.9784 0.4605 0.5368 0.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37446.77315433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59492858
PAW double counting = 35306.27198180 -34637.69143730
entropy T*S EENTRO = 0.01440021
eigenvalues EBANDS = -2607.02673397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04404012 eV
energy without entropy = -446.05844033 energy(sigma->0) = -446.04884019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1214708E+01 (-0.1369001E+00)
number of electron 326.0000003 magnetization
augmentation part 9.0292291 magnetization
Broyden mixing:
rms(total) = 0.62354E+00 rms(broyden)= 0.62320E+00
rms(prec ) = 0.67790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
1.8191 0.9697 0.9697 0.9510 0.4306 0.4637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37446.24319346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12001512
PAW double counting = 34641.47455729 -33972.49274881
entropy T*S EENTRO = 0.02072024
eigenvalues EBANDS = -2606.27465777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82933251 eV
energy without entropy = -444.85005275 energy(sigma->0) = -444.83623925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1821628E+00 (-0.8320443E+00)
number of electron 326.0000036 magnetization
augmentation part 9.4648469 magnetization
Broyden mixing:
rms(total) = 0.79196E+00 rms(broyden)= 0.78599E+00
rms(prec ) = 0.90510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9166
2.1346 0.8575 0.8575 0.9121 0.9121 0.4586 0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37448.38081947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.94252007
PAW double counting = 34177.44380626 -33508.13488107
entropy T*S EENTRO = -0.00968409
eigenvalues EBANDS = -2604.43841193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01149534 eV
energy without entropy = -445.00181125 energy(sigma->0) = -445.00826731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4904228E+00 (-0.7911406E-01)
number of electron 325.9999999 magnetization
augmentation part 9.0344571 magnetization
Broyden mixing:
rms(total) = 0.50486E+00 rms(broyden)= 0.49738E+00
rms(prec ) = 0.53679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
2.1868 1.1148 1.1148 0.8090 0.5730 0.5730 0.4443 0.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37450.61467405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00895913
PAW double counting = 34952.04796901 -34282.77122489
entropy T*S EENTRO = 0.00869489
eigenvalues EBANDS = -2602.76677148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52107250 eV
energy without entropy = -444.52976739 energy(sigma->0) = -444.52397080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1415730E+00 (-0.1573274E+00)
number of electron 326.0000019 magnetization
augmentation part 9.2520648 magnetization
Broyden mixing:
rms(total) = 0.18940E+00 rms(broyden)= 0.18649E+00
rms(prec ) = 0.21988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
2.0751 2.0751 1.0369 0.7871 0.7871 0.6537 0.5873 0.4214 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37451.18757721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00279628
PAW double counting = 34792.74623913 -34123.31050637
entropy T*S EENTRO = -0.03726319
eigenvalues EBANDS = -2602.15916303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37949950 eV
energy without entropy = -444.34223631 energy(sigma->0) = -444.36707844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2257930E+00 (-0.1436417E+00)
number of electron 326.0000013 magnetization
augmentation part 9.1629563 magnetization
Broyden mixing:
rms(total) = 0.98115E+00 rms(broyden)= 0.97605E+00
rms(prec ) = 0.10410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
2.1900 2.1900 0.8131 0.8131 0.9633 0.7319 0.5449 0.4191 0.2606 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37447.84882189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12655320
PAW double counting = 34648.43945423 -33978.90125045
entropy T*S EENTRO = -0.06238205
eigenvalues EBANDS = -2605.92482044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60529252 eV
energy without entropy = -444.54291047 energy(sigma->0) = -444.58449850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.2875657E+00 (-0.5861709E-01)
number of electron 326.0000022 magnetization
augmentation part 9.2890223 magnetization
Broyden mixing:
rms(total) = 0.52749E+00 rms(broyden)= 0.52572E+00
rms(prec ) = 0.57327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
2.2196 2.2196 0.9332 0.9332 0.9938 0.5819 0.5819 0.4876 0.4511 0.2681
0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37447.75370708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17910516
PAW double counting = 34645.80431758 -33976.23818706
entropy T*S EENTRO = -0.07616541
eigenvalues EBANDS = -2605.79906487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31772679 eV
energy without entropy = -444.24156138 energy(sigma->0) = -444.29233832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1255800E-01 (-0.3752553E-01)
number of electron 326.0000013 magnetization
augmentation part 9.1837572 magnetization
Broyden mixing:
rms(total) = 0.18521E+00 rms(broyden)= 0.18150E+00
rms(prec ) = 0.19188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
2.1109 2.1109 2.1271 0.8819 0.8819 0.9527 0.6008 0.5558 0.5558 0.4261
0.2684 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37445.96913750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18738500
PAW double counting = 34693.47484594 -34023.92112537
entropy T*S EENTRO = -0.05727576
eigenvalues EBANDS = -2607.58583598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30516879 eV
energy without entropy = -444.24789303 energy(sigma->0) = -444.28607687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8150869E-01 (-0.1663794E-01)
number of electron 326.0000008 magnetization
augmentation part 9.1364901 magnetization
Broyden mixing:
rms(total) = 0.16962E+00 rms(broyden)= 0.16554E+00
rms(prec ) = 0.18379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
2.5027 1.8169 1.5646 1.0891 1.0891 0.9254 0.9254 0.5852 0.5852 0.5109
0.4250 0.2679 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37445.16719067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25772254
PAW double counting = 34855.55422874 -34186.06342745
entropy T*S EENTRO = -0.00357784
eigenvalues EBANDS = -2608.53040771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38667748 eV
energy without entropy = -444.38309965 energy(sigma->0) = -444.38548487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1513680E-03 (-0.4291045E-02)
number of electron 326.0000009 magnetization
augmentation part 9.1438361 magnetization
Broyden mixing:
rms(total) = 0.88856E-01 rms(broyden)= 0.87953E-01
rms(prec ) = 0.96634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
2.5462 1.4661 1.4661 1.3412 1.3412 0.9492 0.9492 0.7236 0.5543 0.5543
0.4552 0.4196 0.2679 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37445.26867352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28915805
PAW double counting = 34813.22546997 -34143.70705897
entropy T*S EENTRO = -0.04102343
eigenvalues EBANDS = -2608.45067585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38682885 eV
energy without entropy = -444.34580543 energy(sigma->0) = -444.37315438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.8094844E-04 (-0.1241817E-02)
number of electron 326.0000011 magnetization
augmentation part 9.1628374 magnetization
Broyden mixing:
rms(total) = 0.73195E-01 rms(broyden)= 0.73100E-01
rms(prec ) = 0.78080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
2.5790 2.1457 2.1457 1.0439 1.0439 0.9201 0.9201 0.7670 0.7670 0.5647
0.5647 0.4988 0.4246 0.2679 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37445.17894539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27807927
PAW double counting = 34806.61289442 -34137.08534535
entropy T*S EENTRO = -0.04190841
eigenvalues EBANDS = -2608.53749734
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38674790 eV
energy without entropy = -444.34483949 energy(sigma->0) = -444.37277843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2342154E-02 (-0.5348106E-03)
number of electron 326.0000010 magnetization
augmentation part 9.1596738 magnetization
Broyden mixing:
rms(total) = 0.48757E-01 rms(broyden)= 0.47944E-01
rms(prec ) = 0.54467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0292
2.6727 2.2106 2.2106 1.4422 0.9888 0.9888 1.1555 0.7983 0.7983 0.7687
0.5857 0.5857 0.4985 0.4249 0.2679 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37444.73101362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29205822
PAW double counting = 34823.09726747 -34153.57594619
entropy T*S EENTRO = -0.02230005
eigenvalues EBANDS = -2609.01513079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38909006 eV
energy without entropy = -444.36679001 energy(sigma->0) = -444.38165671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3189667E-02 (-0.5045802E-03)
number of electron 326.0000011 magnetization
augmentation part 9.1743703 magnetization
Broyden mixing:
rms(total) = 0.11292E-01 rms(broyden)= 0.11075E-01
rms(prec ) = 0.12480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
3.0950 2.4493 2.0919 2.0919 0.9972 0.9972 1.0523 0.7748 0.7748 0.8344
0.8344 0.5780 0.5780 0.4990 0.4248 0.2679 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37444.65052262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29480971
PAW double counting = 34806.57792530 -34137.05152041
entropy T*S EENTRO = -0.02864283
eigenvalues EBANDS = -2609.10030375
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39227973 eV
energy without entropy = -444.36363689 energy(sigma->0) = -444.38273211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3357804E-02 (-0.2947182E-03)
number of electron 326.0000012 magnetization
augmentation part 9.1879882 magnetization
Broyden mixing:
rms(total) = 0.18784E-01 rms(broyden)= 0.18643E-01
rms(prec ) = 0.22193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
3.3309 2.5583 2.0863 2.0863 1.1212 1.1212 0.9436 0.9436 0.9849 0.7763
0.7763 0.7353 0.5795 0.5795 0.5001 0.4249 0.2679 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37444.44804425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29062976
PAW double counting = 34795.28687774 -34125.75674128
entropy T*S EENTRO = -0.02972803
eigenvalues EBANDS = -2609.30460635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39563753 eV
energy without entropy = -444.36590950 energy(sigma->0) = -444.38572818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5226675E-03 (-0.9367101E-04)
number of electron 326.0000012 magnetization
augmentation part 9.1828167 magnetization
Broyden mixing:
rms(total) = 0.12794E-01 rms(broyden)= 0.12687E-01
rms(prec ) = 0.13525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
3.6544 2.3457 2.3457 2.2376 1.2911 1.2911 0.9401 0.9401 1.1464 0.7501
0.7501 0.8017 0.8017 0.5793 0.5793 0.4994 0.4248 0.2679 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37444.11286174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29060148
PAW double counting = 34796.32332098 -34126.79482637
entropy T*S EENTRO = -0.02554751
eigenvalues EBANDS = -2609.64282192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39616020 eV
energy without entropy = -444.37061269 energy(sigma->0) = -444.38764436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7142713E-03 (-0.2394981E-04)
number of electron 326.0000012 magnetization
augmentation part 9.1851061 magnetization
Broyden mixing:
rms(total) = 0.11856E-01 rms(broyden)= 0.11842E-01
rms(prec ) = 0.13419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
3.9635 2.6254 2.6254 1.5383 1.5383 1.2253 1.2253 0.9663 0.9663 1.1342
0.7629 0.7629 0.7774 0.7774 0.5793 0.5793 0.4995 0.4248 0.2679 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37444.02228353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29315278
PAW double counting = 34800.63524851 -34131.11046047
entropy T*S EENTRO = -0.02740739
eigenvalues EBANDS = -2609.73109925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39687447 eV
energy without entropy = -444.36946708 energy(sigma->0) = -444.38773867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3360404E-03 (-0.3112841E-04)
number of electron 326.0000012 magnetization
augmentation part 9.1802411 magnetization
Broyden mixing:
rms(total) = 0.12423E-01 rms(broyden)= 0.12378E-01
rms(prec ) = 0.13150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
4.6208 2.4099 2.4099 1.9659 1.9659 1.2197 1.2197 0.9601 0.9601 1.0880
0.7564 0.7564 0.8428 0.8428 0.8204 0.5799 0.5799 0.4994 0.4248 0.2679
0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37443.89258622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29576458
PAW double counting = 34809.23789738 -34139.71641856
entropy T*S EENTRO = -0.02502288
eigenvalues EBANDS = -2609.86281969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39721051 eV
energy without entropy = -444.37218763 energy(sigma->0) = -444.38886955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1154997E-03 (-0.7545398E-05)
number of electron 326.0000012 magnetization
augmentation part 9.1809167 magnetization
Broyden mixing:
rms(total) = 0.54955E-02 rms(broyden)= 0.54578E-02
rms(prec ) = 0.59102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
5.1738 2.4557 2.4557 2.2330 2.2330 1.2218 1.2218 0.9663 0.9663 1.0237
1.0237 0.7642 0.7642 0.8936 0.7451 0.7451 0.5799 0.5799 0.4994 0.4248
0.2679 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37443.80166465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29474574
PAW double counting = 34809.72786630 -34140.20633398
entropy T*S EENTRO = -0.02688969
eigenvalues EBANDS = -2609.95102460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39732601 eV
energy without entropy = -444.37043631 energy(sigma->0) = -444.38836278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2992441E-03 (-0.6900458E-05)
number of electron 326.0000012 magnetization
augmentation part 9.1792041 magnetization
Broyden mixing:
rms(total) = 0.48830E-02 rms(broyden)= 0.48739E-02
rms(prec ) = 0.53419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
5.5277 2.5628 2.5628 2.1003 2.1003 1.5087 1.5087 0.9651 0.9651 1.0764
1.0764 1.0422 0.7592 0.7592 0.7828 0.7828 0.2679 0.5799 0.5799 0.4248
0.4994 0.6683 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37443.71318986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29594106
PAW double counting = 34812.69451715 -34143.17470052
entropy T*S EENTRO = -0.02676086
eigenvalues EBANDS = -2610.03940711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39762525 eV
energy without entropy = -444.37086439 energy(sigma->0) = -444.38870496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.9433797E-04 (-0.1708528E-05)
number of electron 326.0000012 magnetization
augmentation part 9.1791041 magnetization
Broyden mixing:
rms(total) = 0.34307E-02 rms(broyden)= 0.34237E-02
rms(prec ) = 0.37380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
6.1856 2.7747 2.3991 2.3991 2.1039 1.5210 1.5210 1.0878 1.0878 0.9532
0.9532 0.9562 0.9562 0.9424 0.7630 0.7630 0.7588 0.7588 0.5799 0.5799
0.4994 0.4248 0.2679 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37443.68618199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29578971
PAW double counting = 34811.87897165 -34142.35883679
entropy T*S EENTRO = -0.02721439
eigenvalues EBANDS = -2610.06622267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39771959 eV
energy without entropy = -444.37050520 energy(sigma->0) = -444.38864813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.6910958E-04 (-0.2451040E-05)
number of electron 326.0000012 magnetization
augmentation part 9.1801990 magnetization
Broyden mixing:
rms(total) = 0.21787E-02 rms(broyden)= 0.21070E-02
rms(prec ) = 0.22902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
6.3064 2.8743 2.4526 2.4526 1.6765 1.5752 1.5752 1.1595 1.1595 0.9646
0.9646 1.0742 1.0742 0.7657 0.7657 0.8805 0.7812 0.7812 0.2679 0.5800
0.5800 0.4248 0.4994 0.5985 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37443.63747261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29373523
PAW double counting = 34810.10864669 -34140.58691637
entropy T*S EENTRO = -0.02838095
eigenvalues EBANDS = -2610.11337559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39778870 eV
energy without entropy = -444.36940775 energy(sigma->0) = -444.38832838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3118038E-04 (-0.1074514E-05)
number of electron 326.0000012 magnetization
augmentation part 9.1804535 magnetization
Broyden mixing:
rms(total) = 0.32273E-02 rms(broyden)= 0.32178E-02
rms(prec ) = 0.34776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
6.3904 3.0243 2.4181 2.4181 1.8394 1.5757 1.5757 1.1720 1.1720 1.1379
1.1379 0.9654 0.9654 0.8446 0.8446 0.7599 0.7599 0.8424 0.7444 0.7444
0.5799 0.5799 0.2679 0.4994 0.4248 0.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37443.61966126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29344723
PAW double counting = 34809.95367749 -34140.43165183
entropy T*S EENTRO = -0.02869122
eigenvalues EBANDS = -2610.13091518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39781988 eV
energy without entropy = -444.36912866 energy(sigma->0) = -444.38825614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.5532605E-05 (-0.5121863E-06)
number of electron 326.0000012 magnetization
augmentation part 9.1804535 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22767.68410068
-Hartree energ DENC = -37443.59773728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29414923
PAW double counting = 34810.30096943 -34140.77931268
entropy T*S EENTRO = -0.02838306
eigenvalues EBANDS = -2610.15348593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39782541 eV
energy without entropy = -444.36944235 energy(sigma->0) = -444.38836439
--------------------------------------------------------------------------------------------------------
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 -89.8661 2 -89.8976 3 -89.8626 4 -89.8727 5 -90.0070
6 -90.0154 7 -89.7439 8 -90.2010 9 -89.7380 10 -90.1933
11 -90.6008 12 -89.8352 13 -89.8750 14 -89.8452 15 -89.9174
16 -90.0074 17 -89.9817 18 -89.8480 19 -90.1942 20 -89.8564
21 -90.2022 22 -89.8597 23 -89.9123 24 -89.8631 25 -89.8684
26 -90.1116 27 -90.0053 28 -89.7123 29 -90.2038 30 -89.7312
31 -90.1933 32 -89.8433 33 -89.8730 34 -89.8432 35 -89.9177
36 -89.9475 37 -90.1184 38 -89.8677 39 -90.1891 40 -89.8846
41 -90.2014 42 -90.6157 43 -76.6535 44 -76.8102 45 -76.9750
46 -76.9788 47 -76.7398 48 -76.5353 49 -76.9763 50 -76.9777
51 -76.5263 52 -76.7630 53 -76.9703 54 -76.9770 55 -76.8020
56 -76.6826 57 -76.9804 58 -76.9719 59 -40.0022 60 -40.2801
61 -40.3117 62 -39.9534 63 -40.4179 64 -40.3103 65 -40.2831
66 -40.3304 67 -39.9172 68 -40.2869 69 -40.3090 70 -39.9552
71 -40.3094 72 -40.2779 73 -37.2115 74 -68.9782 75 -80.9026
76 -80.5430 77 -80.5989 78 -81.0163 79 -77.3905 80 -78.2548
E-fermi : -0.8974 XC(G=0): -5.5410 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3004 2.00000
2 -25.2337 2.00000
3 -24.6419 2.00000
4 -24.6336 2.00000
5 -21.7153 2.00000
6 -21.6719 2.00000
7 -21.6547 2.00000
8 -21.5952 2.00000
9 -21.1846 2.00000
10 -21.1844 2.00000
11 -21.1814 2.00000
12 -21.1789 2.00000
13 -21.0142 2.00000
14 -20.9970 2.00000
15 -20.9459 2.00000
16 -20.8652 2.00000
17 -20.7736 2.00000
18 -20.7459 2.00000
19 -20.7295 2.00000
20 -20.6848 2.00000
21 -20.6453 2.00000
22 -20.4387 2.00000
23 -15.7570 2.00000
24 -12.3758 2.00000
25 -11.6927 2.00000
26 -11.3783 2.00000
27 -11.3019 2.00000
28 -10.9532 2.00000
29 -10.9424 2.00000
30 -10.7476 2.00000
31 -10.6388 2.00000
32 -10.4508 2.00000
33 -10.4217 2.00000
34 -10.3196 2.00000
35 -10.3113 2.00000
36 -10.2211 2.00000
37 -10.1918 2.00000
38 -10.0856 2.00000
39 -10.0659 2.00000
40 -10.0450 2.00000
41 -9.7421 2.00000
42 -9.6781 2.00000
43 -9.6468 2.00000
44 -9.6329 2.00000
45 -9.4977 2.00000
46 -9.3542 2.00000
47 -9.3160 2.00000
48 -9.1663 2.00000
49 -9.0873 2.00000
50 -8.8931 2.00000
51 -8.8567 2.00000
52 -8.7267 2.00000
53 -8.6807 2.00000
54 -8.4850 2.00000
55 -8.3577 2.00000
56 -8.1501 2.00000
57 -8.1115 2.00000
58 -7.9947 2.00000
59 -7.8257 2.00000
60 -7.8094 2.00000
61 -7.6946 2.00000
62 -7.6434 2.00000
63 -7.5972 2.00000
64 -7.5121 2.00000
65 -7.1679 2.00000
66 -7.1139 2.00000
67 -7.0576 2.00000
68 -7.0245 2.00000
69 -6.9805 2.00000
70 -6.9314 2.00000
71 -6.9007 2.00000
72 -6.8751 2.00000
73 -6.8264 2.00000
74 -6.7676 2.00000
75 -6.6860 2.00000
76 -6.5637 2.00000
77 -6.4186 2.00000
78 -6.3299 2.00000
79 -6.2738 2.00000
80 -6.2051 2.00000
81 -5.9661 2.00000
82 -5.8905 2.00000
83 -5.8262 2.00000
84 -5.8132 2.00000
85 -5.7334 2.00000
86 -5.7136 2.00000
87 -5.6957 2.00000
88 -5.6487 2.00000
89 -5.5793 2.00000
90 -5.5697 2.00000
91 -5.4017 2.00000
92 -5.3796 2.00000
93 -5.2515 2.00000
94 -5.1907 2.00000
95 -5.1114 2.00000
96 -5.0318 2.00000
97 -5.0006 2.00000
98 -4.9997 2.00000
99 -4.9916 2.00000
100 -4.9180 2.00000
101 -4.8365 2.00000
102 -4.7966 2.00000
103 -4.7563 2.00000
104 -4.7167 2.00000
105 -4.6996 2.00000
106 -4.6539 2.00000
107 -4.6399 2.00000
108 -4.5936 2.00000
109 -4.5634 2.00000
110 -4.5449 2.00000
111 -4.5067 2.00000
112 -4.4597 2.00000
113 -4.4319 2.00000
114 -4.4183 2.00000
115 -4.3840 2.00000
116 -4.2581 2.00000
117 -4.2154 2.00000
118 -4.1427 2.00000
119 -4.1322 2.00000
120 -4.1057 2.00000
121 -4.0813 2.00000
122 -4.0009 2.00000
123 -3.8716 2.00000
124 -3.7721 2.00000
125 -3.7378 2.00000
126 -3.7300 2.00000
127 -3.7184 2.00000
128 -3.6172 2.00000
129 -3.5506 2.00000
130 -3.5123 2.00000
131 -3.5036 2.00000
132 -3.4624 2.00000
133 -3.4563 2.00000
134 -3.2106 2.00000
135 -3.1700 2.00000
136 -2.6691 2.00000
137 -2.6400 2.00000
138 -2.5843 2.00000
139 -2.4805 2.00000
140 -2.4434 2.00000
141 -2.3469 2.00000
142 -2.3458 2.00000
143 -2.3341 2.00000
144 -2.3102 2.00000
145 -2.2722 2.00000
146 -2.2581 2.00000
147 -2.2535 2.00000
148 -2.2363 2.00000
149 -2.1851 2.00000
150 -2.1346 2.00000
151 -2.0894 2.00000
152 -2.0372 2.00000
153 -1.9798 2.00000
154 -1.9604 2.00000
155 -1.8250 2.00000
156 -1.7733 2.00000
157 -1.6612 2.00000
158 -1.5657 2.00002
159 -1.4559 2.00057
160 -1.2191 2.04536
161 -1.0563 1.97734
162 -0.9881 1.68677
163 -0.8509 0.61783
164 -0.6711 -0.06790
165 0.2921 -0.00000
166 0.6132 -0.00000
167 0.6203 -0.00000
168 0.6863 -0.00000
169 0.6874 -0.00000
170 0.6921 -0.00000
171 0.8698 -0.00000
172 0.8956 -0.00000
173 0.9367 -0.00000
174 0.9770 -0.00000
175 1.0359 -0.00000
176 1.1863 -0.00000
177 1.2033 -0.00000
178 1.3548 -0.00000
179 1.5405 -0.00000
180 1.5644 -0.00000
181 1.6835 -0.00000
182 1.6864 -0.00000
183 2.0493 -0.00000
184 2.0611 -0.00000
185 2.1233 -0.00000
186 2.2025 -0.00000
187 2.2220 -0.00000
188 2.2582 -0.00000
189 2.3871 -0.00000
190 2.4247 -0.00000
191 2.4437 -0.00000
192 2.4680 -0.00000
193 2.4949 -0.00000
194 2.5278 -0.00000
195 2.5368 -0.00000
196 2.7902 -0.00000
197 2.7945 -0.00000
198 2.8577 -0.00000
199 2.9655 -0.00000
200 3.1289 -0.00000
201 3.1504 -0.00000
202 3.1596 -0.00000
203 3.1747 -0.00000
204 3.1853 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2980 2.00000
2 -25.2349 2.00000
3 -24.6414 2.00000
4 -24.6330 2.00000
5 -21.6542 2.00000
6 -21.5585 2.00000
7 -21.5563 2.00000
8 -21.5253 2.00000
9 -21.5231 2.00000
10 -21.4388 2.00000
11 -21.4028 2.00000
12 -20.9450 2.00000
13 -20.8661 2.00000
14 -20.8645 2.00000
15 -20.8557 2.00000
16 -20.8263 2.00000
17 -20.8238 2.00000
18 -20.7925 2.00000
19 -20.7240 2.00000
20 -20.6499 2.00000
21 -20.6172 2.00000
22 -20.5748 2.00000
23 -15.7563 2.00000
24 -11.8469 2.00000
25 -11.8424 2.00000
26 -11.2178 2.00000
27 -11.2048 2.00000
28 -10.9983 2.00000
29 -10.9527 2.00000
30 -10.8414 2.00000
31 -10.8340 2.00000
32 -10.7585 2.00000
33 -10.6359 2.00000
34 -10.5560 2.00000
35 -10.5256 2.00000
36 -10.3693 2.00000
37 -10.3113 2.00000
38 -10.3031 2.00000
39 -10.2565 2.00000
40 -9.7771 2.00000
41 -9.7253 2.00000
42 -9.6922 2.00000
43 -9.5927 2.00000
44 -9.5657 2.00000
45 -9.4553 2.00000
46 -9.4014 2.00000
47 -9.3985 2.00000
48 -9.3568 2.00000
49 -9.3214 2.00000
50 -8.7323 2.00000
51 -8.6877 2.00000
52 -8.6649 2.00000
53 -8.4723 2.00000
54 -8.4680 2.00000
55 -8.3751 2.00000
56 -8.2872 2.00000
57 -8.0738 2.00000
58 -8.0016 2.00000
59 -7.8059 2.00000
60 -7.5567 2.00000
61 -7.5428 2.00000
62 -7.5030 2.00000
63 -7.4566 2.00000
64 -7.3684 2.00000
65 -7.2867 2.00000
66 -7.1968 2.00000
67 -6.9878 2.00000
68 -6.9349 2.00000
69 -6.8726 2.00000
70 -6.8319 2.00000
71 -6.6848 2.00000
72 -6.6484 2.00000
73 -6.5231 2.00000
74 -6.3864 2.00000
75 -6.2317 2.00000
76 -6.0512 2.00000
77 -6.0492 2.00000
78 -5.9989 2.00000
79 -5.9603 2.00000
80 -5.9030 2.00000
81 -5.8709 2.00000
82 -5.8435 2.00000
83 -5.8025 2.00000
84 -5.7386 2.00000
85 -5.6729 2.00000
86 -5.6436 2.00000
87 -5.5493 2.00000
88 -5.4656 2.00000
89 -5.4440 2.00000
90 -5.4213 2.00000
91 -5.3800 2.00000
92 -5.3599 2.00000
93 -5.3177 2.00000
94 -5.2783 2.00000
95 -5.2080 2.00000
96 -5.1708 2.00000
97 -5.0484 2.00000
98 -5.0261 2.00000
99 -4.9995 2.00000
100 -4.9842 2.00000
101 -4.9621 2.00000
102 -4.9186 2.00000
103 -4.8991 2.00000
104 -4.8731 2.00000
105 -4.8590 2.00000
106 -4.7278 2.00000
107 -4.7014 2.00000
108 -4.6737 2.00000
109 -4.5932 2.00000
110 -4.5732 2.00000
111 -4.5216 2.00000
112 -4.4964 2.00000
113 -4.4757 2.00000
114 -4.3621 2.00000
115 -4.3410 2.00000
116 -4.3166 2.00000
117 -4.2890 2.00000
118 -4.2293 2.00000
119 -4.2038 2.00000
120 -4.0919 2.00000
121 -4.0660 2.00000
122 -3.9894 2.00000
123 -3.9648 2.00000
124 -3.9176 2.00000
125 -3.8960 2.00000
126 -3.8533 2.00000
127 -3.8439 2.00000
128 -3.7905 2.00000
129 -3.6957 2.00000
130 -3.6555 2.00000
131 -3.4759 2.00000
132 -3.4255 2.00000
133 -3.3687 2.00000
134 -3.3518 2.00000
135 -3.2707 2.00000
136 -3.2670 2.00000
137 -3.1148 2.00000
138 -3.1003 2.00000
139 -3.0923 2.00000
140 -3.0419 2.00000
141 -2.9150 2.00000
142 -2.8890 2.00000
143 -2.7071 2.00000
144 -2.6440 2.00000
145 -2.4449 2.00000
146 -2.3477 2.00000
147 -2.3422 2.00000
148 -2.2836 2.00000
149 -2.2358 2.00000
150 -2.2144 2.00000
151 -2.1822 2.00000
152 -2.1576 2.00000
153 -2.0777 2.00000
154 -2.0521 2.00000
155 -2.0442 2.00000
156 -1.9429 2.00000
157 -1.9336 2.00000
158 -1.8705 2.00000
159 -1.8583 2.00000
160 -1.7188 2.00000
161 -1.7115 2.00000
162 -1.5637 2.00003
163 -1.0536 1.97004
164 -0.8571 0.66603
165 0.3586 -0.00000
166 0.3724 -0.00000
167 0.8305 -0.00000
168 0.8327 -0.00000
169 1.5302 -0.00000
170 1.5483 -0.00000
171 1.5988 -0.00000
172 1.6047 -0.00000
173 1.6187 -0.00000
174 1.6379 -0.00000
175 1.7686 -0.00000
176 1.7774 -0.00000
177 1.9673 -0.00000
178 1.9819 -0.00000
179 2.1815 -0.00000
180 2.1861 -0.00000
181 2.2353 -0.00000
182 2.2454 -0.00000
183 2.3484 -0.00000
184 2.3546 -0.00000
185 2.3659 -0.00000
186 2.3736 -0.00000
187 2.3920 -0.00000
188 2.4033 -0.00000
189 2.5832 -0.00000
190 2.5940 -0.00000
191 2.6150 -0.00000
192 2.6263 -0.00000
193 2.7866 -0.00000
194 2.8161 -0.00000
195 3.3155 -0.00000
196 3.3202 -0.00000
197 3.4027 -0.00000
198 3.4078 -0.00000
199 3.4790 -0.00000
200 3.4841 -0.00000
201 3.5068 -0.00000
202 3.5104 -0.00000
203 3.6046 -0.00000
204 3.6626 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2999 2.00000
2 -25.2331 2.00000
3 -24.6413 2.00000
4 -24.6336 2.00000
5 -21.6987 2.00000
6 -21.6893 2.00000
7 -21.6544 2.00000
8 -21.5949 2.00000
9 -21.1842 2.00000
10 -21.1839 2.00000
11 -21.1819 2.00000
12 -21.1791 2.00000
13 -21.0141 2.00000
14 -20.9969 2.00000
15 -20.9453 2.00000
16 -20.8691 2.00000
17 -20.7710 2.00000
18 -20.7307 2.00000
19 -20.7237 2.00000
20 -20.7053 2.00000
21 -20.6394 2.00000
22 -20.4413 2.00000
23 -15.7570 2.00000
24 -12.1269 2.00000
25 -12.0959 2.00000
26 -11.4833 2.00000
27 -11.4406 2.00000
28 -10.8513 2.00000
29 -10.7794 2.00000
30 -10.4844 2.00000
31 -10.3794 2.00000
32 -10.3482 2.00000
33 -10.3437 2.00000
34 -10.2807 2.00000
35 -10.1901 2.00000
36 -10.1760 2.00000
37 -10.1614 2.00000
38 -10.1443 2.00000
39 -10.1044 2.00000
40 -10.0746 2.00000
41 -10.0564 2.00000
42 -9.7621 2.00000
43 -9.7013 2.00000
44 -9.6657 2.00000
45 -9.6576 2.00000
46 -9.3771 2.00000
47 -9.3299 2.00000
48 -9.3002 2.00000
49 -9.2237 2.00000
50 -8.8677 2.00000
51 -8.8058 2.00000
52 -8.7903 2.00000
53 -8.7551 2.00000
54 -8.3889 2.00000
55 -8.2796 2.00000
56 -8.2732 2.00000
57 -8.2672 2.00000
58 -8.0766 2.00000
59 -7.9120 2.00000
60 -7.7407 2.00000
61 -7.7265 2.00000
62 -7.5353 2.00000
63 -7.4763 2.00000
64 -7.1512 2.00000
65 -7.0800 2.00000
66 -7.0107 2.00000
67 -6.9527 2.00000
68 -6.9276 2.00000
69 -6.8744 2.00000
70 -6.8596 2.00000
71 -6.8551 2.00000
72 -6.8404 2.00000
73 -6.8063 2.00000
74 -6.7714 2.00000
75 -6.6265 2.00000
76 -6.6088 2.00000
77 -6.5335 2.00000
78 -6.3615 2.00000
79 -6.2270 2.00000
80 -6.1615 2.00000
81 -6.1272 2.00000
82 -6.0363 2.00000
83 -5.9404 2.00000
84 -5.8282 2.00000
85 -5.6978 2.00000
86 -5.6471 2.00000
87 -5.6161 2.00000
88 -5.5928 2.00000
89 -5.4588 2.00000
90 -5.4382 2.00000
91 -5.4318 2.00000
92 -5.4263 2.00000
93 -5.4164 2.00000
94 -5.3848 2.00000
95 -5.3422 2.00000
96 -5.2766 2.00000
97 -5.1402 2.00000
98 -5.1372 2.00000
99 -5.0239 2.00000
100 -4.9639 2.00000
101 -4.9278 2.00000
102 -4.8346 2.00000
103 -4.8072 2.00000
104 -4.7915 2.00000
105 -4.7742 2.00000
106 -4.6734 2.00000
107 -4.6516 2.00000
108 -4.6046 2.00000
109 -4.5860 2.00000
110 -4.5366 2.00000
111 -4.4879 2.00000
112 -4.4623 2.00000
113 -4.4539 2.00000
114 -4.3420 2.00000
115 -4.3146 2.00000
116 -4.2943 2.00000
117 -4.2777 2.00000
118 -4.2242 2.00000
119 -4.2187 2.00000
120 -3.9974 2.00000
121 -3.9348 2.00000
122 -3.8407 2.00000
123 -3.6644 2.00000
124 -3.6384 2.00000
125 -3.6049 2.00000
126 -3.5860 2.00000
127 -3.4703 2.00000
128 -3.4575 2.00000
129 -3.4456 2.00000
130 -3.4430 2.00000
131 -3.4235 2.00000
132 -3.3792 2.00000
133 -3.1684 2.00000
134 -3.1540 2.00000
135 -2.9910 2.00000
136 -2.9634 2.00000
137 -2.8306 2.00000
138 -2.7924 2.00000
139 -2.7152 2.00000
140 -2.7067 2.00000
141 -2.6658 2.00000
142 -2.6482 2.00000
143 -2.4428 2.00000
144 -2.2960 2.00000
145 -2.2752 2.00000
146 -2.2341 2.00000
147 -2.2133 2.00000
148 -2.1963 2.00000
149 -2.0919 2.00000
150 -2.0837 2.00000
151 -2.0474 2.00000
152 -1.9949 2.00000
153 -1.9892 2.00000
154 -1.6817 2.00000
155 -1.6666 2.00000
156 -1.6085 2.00001
157 -1.5922 2.00001
158 -1.5646 2.00003
159 -1.2651 2.02600
160 -1.2522 2.03092
161 -1.0974 2.05029
162 -1.0608 1.98855
163 -1.0136 1.82238
164 -0.8447 0.57095
165 0.3364 -0.00000
166 0.3939 -0.00000
167 0.9422 -0.00000
168 0.9535 -0.00000
169 0.9711 -0.00000
170 0.9788 -0.00000
171 1.0475 -0.00000
172 1.0632 -0.00000
173 1.0741 -0.00000
174 1.0829 -0.00000
175 1.0991 -0.00000
176 1.1087 -0.00000
177 1.1527 -0.00000
178 1.1858 -0.00000
179 1.4885 -0.00000
180 1.5058 -0.00000
181 1.6420 -0.00000
182 1.6901 -0.00000
183 1.7352 -0.00000
184 1.7962 -0.00000
185 1.8330 -0.00000
186 1.8560 -0.00000
187 1.9513 -0.00000
188 1.9764 -0.00000
189 2.0796 -0.00000
190 2.0910 -0.00000
191 2.3439 -0.00000
192 2.4480 -0.00000
193 2.4655 -0.00000
194 2.4736 -0.00000
195 2.5053 -0.00000
196 2.5333 -0.00000
197 2.5911 -0.00000
198 2.6345 -0.00000
199 2.8663 -0.00000
200 2.9483 -0.00000
201 3.0607 -0.00000
202 3.1291 -0.00000
203 3.1331 -0.00000
204 3.1534 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2982 2.00000
2 -25.2353 2.00000
3 -24.6417 2.00000
4 -24.6329 2.00000
5 -21.6543 2.00000
6 -21.5459 2.00000
7 -21.5431 2.00000
8 -21.5398 2.00000
9 -21.5374 2.00000
10 -21.4390 2.00000
11 -21.4030 2.00000
12 -20.9454 2.00000
13 -20.8595 2.00000
14 -20.8522 2.00000
15 -20.8508 2.00000
16 -20.8393 2.00000
17 -20.8359 2.00000
18 -20.7937 2.00000
19 -20.7203 2.00000
20 -20.6411 2.00000
21 -20.6183 2.00000
22 -20.5812 2.00000
23 -15.7564 2.00000
24 -11.6166 2.00000
25 -11.6116 2.00000
26 -11.5925 2.00000
27 -11.5797 2.00000
28 -11.0626 2.00000
29 -11.0367 2.00000
30 -11.0224 2.00000
31 -11.0034 2.00000
32 -10.5903 2.00000
33 -10.4761 2.00000
34 -10.4404 2.00000
35 -10.4326 2.00000
36 -10.1396 2.00000
37 -9.9012 2.00000
38 -9.8781 2.00000
39 -9.8632 2.00000
40 -9.8542 2.00000
41 -9.8523 2.00000
42 -9.8268 2.00000
43 -9.8172 2.00000
44 -9.5310 2.00000
45 -9.4851 2.00000
46 -9.4441 2.00000
47 -9.4304 2.00000
48 -9.4059 2.00000
49 -9.3556 2.00000
50 -9.2754 2.00000
51 -9.2458 2.00000
52 -8.7045 2.00000
53 -8.2787 2.00000
54 -8.2329 2.00000
55 -8.2291 2.00000
56 -8.2223 2.00000
57 -8.2104 2.00000
58 -8.1663 2.00000
59 -7.9410 2.00000
60 -7.8083 2.00000
61 -7.5957 2.00000
62 -7.2392 2.00000
63 -7.0773 2.00000
64 -7.0588 2.00000
65 -7.0153 2.00000
66 -6.9704 2.00000
67 -6.9559 2.00000
68 -6.9021 2.00000
69 -6.8564 2.00000
70 -6.8037 2.00000
71 -6.7922 2.00000
72 -6.7580 2.00000
73 -6.5271 2.00000
74 -6.4828 2.00000
75 -6.4741 2.00000
76 -6.4538 2.00000
77 -6.2114 2.00000
78 -6.0942 2.00000
79 -6.0411 2.00000
80 -5.9596 2.00000
81 -5.8986 2.00000
82 -5.7958 2.00000
83 -5.7623 2.00000
84 -5.6943 2.00000
85 -5.6570 2.00000
86 -5.6451 2.00000
87 -5.5492 2.00000
88 -5.5225 2.00000
89 -5.4674 2.00000
90 -5.4149 2.00000
91 -5.3252 2.00000
92 -5.2790 2.00000
93 -5.2600 2.00000
94 -5.1968 2.00000
95 -5.1816 2.00000
96 -5.1389 2.00000
97 -5.1358 2.00000
98 -5.1126 2.00000
99 -5.0963 2.00000
100 -5.0508 2.00000
101 -4.9814 2.00000
102 -4.9089 2.00000
103 -4.8742 2.00000
104 -4.8573 2.00000
105 -4.7674 2.00000
106 -4.7461 2.00000
107 -4.6688 2.00000
108 -4.5970 2.00000
109 -4.4669 2.00000
110 -4.3449 2.00000
111 -4.3425 2.00000
112 -4.3365 2.00000
113 -4.3303 2.00000
114 -4.2663 2.00000
115 -4.2012 2.00000
116 -4.1698 2.00000
117 -4.1310 2.00000
118 -4.0884 2.00000
119 -4.0832 2.00000
120 -4.0574 2.00000
121 -4.0376 2.00000
122 -4.0237 2.00000
123 -4.0044 2.00000
124 -3.9759 2.00000
125 -3.9586 2.00000
126 -3.8811 2.00000
127 -3.8633 2.00000
128 -3.8599 2.00000
129 -3.7994 2.00000
130 -3.7548 2.00000
131 -3.6530 2.00000
132 -3.6462 2.00000
133 -3.5856 2.00000
134 -3.5173 2.00000
135 -3.3386 2.00000
136 -3.2782 2.00000
137 -3.2687 2.00000
138 -3.2438 2.00000
139 -2.9630 2.00000
140 -2.9575 2.00000
141 -2.8992 2.00000
142 -2.8883 2.00000
143 -2.5718 2.00000
144 -2.5181 2.00000
145 -2.4855 2.00000
146 -2.4581 2.00000
147 -2.4461 2.00000
148 -2.4305 2.00000
149 -2.4159 2.00000
150 -2.4017 2.00000
151 -2.3864 2.00000
152 -2.2187 2.00000
153 -2.0775 2.00000
154 -1.9506 2.00000
155 -1.9211 2.00000
156 -1.8614 2.00000
157 -1.8334 2.00000
158 -1.7597 2.00000
159 -1.7469 2.00000
160 -1.7198 2.00000
161 -1.6971 2.00000
162 -1.5639 2.00003
163 -1.0534 1.96949
164 -0.8544 0.64527
165 1.1308 -0.00000
166 1.1339 -0.00000
167 1.1445 -0.00000
168 1.1465 -0.00000
169 1.2241 -0.00000
170 1.2362 -0.00000
171 1.2490 -0.00000
172 1.2564 -0.00000
173 1.3050 -0.00000
174 1.3161 -0.00000
175 1.3671 -0.00000
176 1.3681 -0.00000
177 1.7507 -0.00000
178 1.7545 -0.00000
179 1.7697 -0.00000
180 1.7716 -0.00000
181 2.1197 -0.00000
182 2.1244 -0.00000
183 2.1352 -0.00000
184 2.1467 -0.00000
185 2.6478 -0.00000
186 2.6522 -0.00000
187 2.6873 -0.00000
188 2.7026 -0.00000
189 2.7554 -0.00000
190 2.7738 -0.00000
191 2.8223 -0.00000
192 2.8788 -0.00000
193 3.1202 -0.00000
194 3.1249 -0.00000
195 3.1290 -0.00000
196 3.1338 -0.00000
197 3.2911 -0.00000
198 3.3162 -0.00000
199 3.3253 -0.00000
200 3.3504 -0.00000
201 3.7404 -0.00000
202 3.7519 -0.00000
203 3.7723 -0.00000
204 3.7827 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.195 26.785 0.001 0.001 0.000 0.003 0.002 0.000
26.785 37.381 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.296 -0.000 -0.000 8.010 -0.001 -0.000
0.001 0.002 -0.000 4.296 -0.000 -0.001 8.011 -0.000
0.000 0.000 -0.000 -0.000 4.296 -0.000 -0.000 8.011
0.003 0.004 8.010 -0.001 -0.000 14.948 -0.001 -0.000
0.002 0.003 -0.001 8.011 -0.000 -0.001 14.948 -0.000
0.000 0.000 -0.000 -0.000 8.011 -0.000 -0.000 14.948
total augmentation occupancy for first ion, spin component: 1
5.512 -2.053 -0.004 0.022 -0.001 0.005 -0.005 0.001
-2.053 0.878 -0.015 -0.029 0.001 0.001 0.006 -0.000
-0.004 -0.015 2.975 0.006 0.007 -0.664 0.003 -0.002
0.022 -0.029 0.006 2.887 0.006 0.003 -0.646 -0.002
-0.001 0.001 0.007 0.006 2.853 -0.002 -0.002 -0.632
0.005 0.001 -0.664 0.003 -0.002 0.157 -0.001 0.001
-0.005 0.006 0.003 -0.646 -0.002 -0.001 0.152 0.000
0.001 -0.000 -0.002 -0.002 -0.632 0.001 0.000 0.149
------------------------ 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 28787.98537-34248.32456 28227.95767 80.45085 -32.75295 -63.34384
Hartree 33186.05224-27941.69780 32199.03468 50.73791 -21.86374 -46.22925
E(xc) -1327.76507 -1329.15335 -1327.23573 0.01052 0.12215 -0.18881
Local -66228.53845 57931.37449-64664.32250 -135.05298 46.63407 101.82097
n-local 894.47539 910.62238 908.44930 1.62528 -3.19258 3.29727
augment -23.27632 -22.06895 -23.00050 -0.35956 1.39118 1.44239
Kinetic 4562.95343 4533.46265 4515.42353 1.14836 11.27188 1.72966
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5567564 -21.2284781 -19.1368983 -1.4396242 1.6100216 -1.4716090
in kB -2.7093848 -16.1709459 -14.5776700 -1.0966441 1.2264456 -1.1210087
external PRESSURE = -11.1526669 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.208E+00 0.142E+03 0.273E+01 0.188E+00 -.143E+03 -.318E+01 0.166E-01 0.571E+00 0.454E+00 0.111E-04 0.187E-02 0.185E-04
0.231E-01 0.835E+02 -.223E+01 -.346E-01 -.838E+02 0.192E+01 0.841E-02 0.249E+00 0.312E+00 0.177E-04 0.949E-03 -.390E-03
-.153E+00 0.142E+03 -.229E+01 0.121E+00 -.143E+03 0.278E+01 0.258E-01 0.542E+00 -.490E+00 0.446E-05 0.187E-02 -.952E-04
0.361E+00 0.888E+02 -.888E+00 -.392E+00 -.884E+02 0.819E+00 0.194E-01 -.439E+00 0.650E-01 -.173E-04 0.121E-02 -.298E-03
0.324E+01 -.314E+02 0.555E+02 -.233E+01 0.320E+02 -.571E+02 -.929E+00 -.533E+00 0.160E+01 0.413E-03 -.540E-02 -.162E-02
0.109E+02 -.376E+02 -.328E+02 -.111E+02 0.366E+02 0.345E+02 0.217E+00 0.100E+01 -.165E+01 -.289E-03 -.470E-02 -.665E-03
-.791E+00 0.286E+02 0.115E+01 0.793E+00 -.280E+02 -.184E+01 -.105E-01 -.653E+00 0.695E+00 0.521E-04 -.653E-03 0.153E-03
-.289E+01 0.210E+03 0.519E+02 0.290E+01 -.209E+03 -.534E+02 -.670E-02 -.105E+01 0.149E+01 -.149E-05 0.181E-02 -.236E-03
0.182E+01 0.295E+02 -.754E+00 -.170E+01 -.288E+02 0.146E+01 -.106E+00 -.705E+00 -.695E+00 0.610E-05 -.889E-03 -.757E-03
-.290E+01 0.212E+03 -.503E+02 0.290E+01 -.210E+03 0.518E+02 -.382E-02 -.130E+01 -.147E+01 -.635E-06 0.161E-02 -.307E-03
-.934E+01 -.343E+03 0.133E+02 0.124E+02 0.343E+03 -.130E+02 -.308E+01 -.225E-01 -.480E+00 -.836E-02 -.980E-02 -.701E-02
-.369E+00 0.141E+03 0.299E+01 0.343E+00 -.142E+03 -.332E+01 0.254E-01 0.237E+00 0.328E+00 -.226E-05 0.181E-02 -.522E-04
-.271E+00 0.884E+02 0.956E+00 0.283E+00 -.879E+02 -.898E+00 -.158E-01 -.502E+00 -.582E-01 0.256E-04 0.138E-02 0.198E-03
-.206E+00 0.141E+03 -.364E+01 0.179E+00 -.141E+03 0.390E+01 0.226E-01 0.324E+00 -.272E+00 -.101E-04 0.180E-02 0.129E-03
0.189E+00 0.822E+02 0.239E+01 -.208E+00 -.825E+02 -.204E+01 0.174E-01 0.249E+00 -.343E+00 -.119E-04 0.112E-02 0.512E-03
-.407E+01 -.395E+02 0.353E+02 0.413E+01 0.387E+02 -.370E+02 -.629E-01 0.874E+00 0.160E+01 0.185E-03 -.446E-02 0.393E-04
0.107E+02 -.243E+02 -.435E+02 -.109E+02 0.252E+02 0.457E+02 0.225E+00 -.980E+00 -.222E+01 -.361E-03 -.525E-02 0.222E-02
0.538E-02 0.264E+02 0.123E+01 0.149E+00 -.256E+02 -.163E+01 -.155E+00 -.793E+00 0.405E+00 0.135E-03 -.169E-02 0.332E-04
-.291E+01 0.212E+03 0.505E+02 0.291E+01 -.211E+03 -.520E+02 -.185E-02 -.130E+01 0.150E+01 -.191E-05 0.153E-02 0.284E-03
0.164E+01 0.235E+02 -.257E+01 -.173E+01 -.229E+02 0.292E+01 0.897E-01 -.620E+00 -.319E+00 -.135E-03 -.150E-02 0.567E-03
-.281E+01 0.210E+03 -.522E+02 0.283E+01 -.209E+03 0.538E+02 -.193E-01 -.106E+01 -.156E+01 0.121E-04 0.175E-02 0.284E-03
-.188E+00 0.142E+03 0.262E+01 0.175E+00 -.143E+03 -.311E+01 0.171E-01 0.539E+00 0.500E+00 -.579E-05 0.188E-02 0.143E-04
0.309E-01 0.843E+02 -.196E+01 -.288E-01 -.845E+02 0.168E+01 -.170E-02 0.245E+00 0.264E+00 -.184E-04 0.895E-03 -.420E-03
-.348E+00 0.142E+03 -.232E+01 0.316E+00 -.143E+03 0.281E+01 0.357E-01 0.549E+00 -.486E+00 -.961E-05 0.186E-02 -.895E-04
-.171E+00 0.887E+02 -.770E+00 0.230E+00 -.882E+02 0.701E+00 -.458E-01 -.463E+00 0.658E-01 0.207E-04 0.117E-02 -.292E-03
-.294E+01 -.170E+01 0.529E+02 0.307E+01 0.142E+01 -.552E+02 -.107E+00 0.258E+00 0.229E+01 -.389E-03 -.603E-02 -.202E-02
-.758E+01 -.412E+02 -.378E+02 0.741E+01 0.403E+02 0.394E+02 0.126E+00 0.935E+00 -.154E+01 0.238E-03 -.505E-02 -.915E-03
0.594E+00 0.319E+02 0.553E+00 -.637E+00 -.310E+02 -.147E+01 0.491E-01 -.914E+00 0.890E+00 -.572E-04 -.642E-03 0.137E-03
-.283E+01 0.210E+03 0.517E+02 0.284E+01 -.209E+03 -.532E+02 -.288E-02 -.105E+01 0.152E+01 0.303E-05 0.178E-02 -.222E-03
-.111E+01 0.292E+02 -.200E+01 0.116E+01 -.286E+02 0.272E+01 -.715E-01 -.641E+00 -.682E+00 -.270E-06 -.947E-03 -.773E-03
-.292E+01 0.212E+03 -.503E+02 0.292E+01 -.210E+03 0.518E+02 0.523E-02 -.129E+01 -.147E+01 0.559E-06 0.161E-02 -.307E-03
-.203E+00 0.142E+03 0.314E+01 0.176E+00 -.142E+03 -.343E+01 0.271E-01 0.259E+00 0.300E+00 0.527E-06 0.178E-02 -.435E-04
0.319E+00 0.887E+02 0.122E+01 -.304E+00 -.883E+02 -.110E+01 -.763E-02 -.425E+00 -.115E+00 -.173E-04 0.139E-02 0.229E-03
-.271E+00 0.141E+03 -.342E+01 0.261E+00 -.141E+03 0.371E+01 0.164E-01 0.329E+00 -.290E+00 0.708E-05 0.180E-02 0.123E-03
-.250E+00 0.835E+02 0.213E+01 0.266E+00 -.838E+02 -.178E+01 -.135E-01 0.276E+00 -.331E+00 0.298E-05 0.108E-02 0.515E-03
0.111E+02 -.339E+02 0.346E+02 -.113E+02 0.329E+02 -.362E+02 0.246E+00 0.102E+01 0.157E+01 -.298E-03 -.478E-02 0.249E-03
-.520E+01 -.148E+01 -.471E+02 0.521E+01 0.116E+01 0.498E+02 -.437E-01 0.382E+00 -.274E+01 0.440E-03 -.594E-02 0.267E-02
0.873E+00 0.300E+02 0.383E+00 -.887E+00 -.294E+02 -.710E+00 0.184E-01 -.608E+00 0.314E+00 -.118E-03 -.198E-02 0.708E-04
-.288E+01 0.213E+03 0.506E+02 0.289E+01 -.211E+03 -.521E+02 0.965E-03 -.134E+01 0.147E+01 0.308E-05 0.154E-02 0.275E-03
-.184E+01 0.281E+02 -.571E+00 0.179E+01 -.276E+02 0.836E+00 0.694E-01 -.496E+00 -.246E+00 0.115E-03 -.177E-02 0.553E-03
-.283E+01 0.211E+03 -.522E+02 0.284E+01 -.209E+03 0.538E+02 -.155E-02 -.107E+01 -.153E+01 -.101E-04 0.171E-02 0.261E-03
0.157E+02 -.349E+03 -.254E+02 -.175E+02 0.349E+03 0.244E+02 0.186E+01 -.333E-01 0.912E+00 0.610E-02 -.840E-02 0.969E-02
-.165E+02 -.187E+03 0.124E+02 0.190E+02 0.182E+03 0.581E+01 -.245E+01 0.510E+01 -.183E+02 -.339E-02 -.160E-01 -.548E-02
0.904E+00 -.446E+03 -.304E+01 0.212E+02 0.467E+03 0.958E+01 -.221E+02 -.216E+02 -.653E+01 -.430E-03 -.843E-02 -.179E-02
0.260E+02 0.621E+03 0.501E+02 -.497E+02 -.642E+03 -.564E+02 0.237E+02 0.208E+02 0.623E+01 0.889E-04 0.290E-02 -.304E-03
0.262E+02 0.624E+03 -.500E+02 -.501E+02 -.645E+03 0.565E+02 0.239E+02 0.209E+02 -.648E+01 0.707E-04 0.174E-02 -.559E-03
-.326E+01 -.430E+03 0.125E+02 0.262E+02 0.451E+03 -.189E+02 -.229E+02 -.206E+02 0.636E+01 -.441E-03 -.883E-02 0.459E-03
-.261E+02 -.352E+03 -.800E+02 0.600E+02 0.357E+03 0.718E+02 -.338E+02 -.560E+01 0.818E+01 -.304E-02 -.113E-01 0.421E-02
0.263E+02 0.624E+03 0.504E+02 -.501E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.638E+01 0.704E-04 0.159E-02 0.297E-03
0.259E+02 0.619E+03 -.504E+02 -.496E+02 -.640E+03 0.563E+02 0.237E+02 0.206E+02 -.596E+01 0.122E-03 0.281E-02 0.542E-03
0.368E+02 -.304E+03 0.441E+02 -.626E+02 0.303E+03 -.206E+02 0.258E+02 0.128E+01 -.234E+02 0.245E-02 -.108E-01 -.218E-02
-.482E+02 -.440E+03 -.198E+02 0.703E+02 0.461E+03 0.258E+02 -.221E+02 -.213E+02 -.596E+01 0.794E-04 -.859E-02 -.218E-02
0.259E+02 0.621E+03 0.502E+02 -.495E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.620E+01 0.514E-04 0.296E-02 -.320E-03
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.647E+01 0.615E-04 0.174E-02 -.545E-03
-.446E+02 -.451E+03 0.731E+01 0.669E+02 0.472E+03 -.136E+02 -.223E+02 -.211E+02 0.634E+01 0.138E-03 -.876E-02 0.879E-04
0.244E+01 -.201E+03 -.169E+02 -.429E+01 0.196E+03 0.233E+00 0.180E+01 0.455E+01 0.166E+02 0.431E-02 -.164E-01 0.649E-02
0.261E+02 0.624E+03 0.505E+02 -.500E+02 -.644E+03 -.569E+02 0.239E+02 0.209E+02 0.640E+01 0.481E-04 0.159E-02 0.305E-03
0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.600E+01 0.505E-04 0.277E-02 0.559E-03
0.399E+02 -.851E+02 0.314E+02 -.450E+02 0.860E+02 -.359E+02 0.509E+01 -.892E+00 0.448E+01 -.130E-03 -.141E-02 -.271E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.838E+00 -.466E+01 0.355E-05 0.502E-03 0.336E-06
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 0.615E-05 0.287E-03 -.550E-04
0.422E+02 -.860E+02 -.281E+02 -.474E+02 0.872E+02 0.325E+02 0.517E+01 -.113E+01 -.441E+01 -.808E-04 -.143E-02 -.912E-04
0.487E+02 -.116E+03 -.820E+01 -.549E+02 0.121E+03 0.662E+01 0.612E+01 -.532E+01 0.158E+01 -.251E-03 -.166E-02 0.540E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.875E+00 -.470E+01 -.144E-04 0.283E-03 -.132E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.876E+00 0.465E+01 0.174E-04 0.490E-03 0.358E-04
-.327E+02 -.121E+03 0.273E+02 0.378E+02 0.127E+03 -.279E+02 -.517E+01 -.617E+01 0.598E+00 0.348E-03 -.165E-02 -.344E-03
0.375E+02 -.825E+02 0.298E+02 -.426E+02 0.834E+02 -.341E+02 0.514E+01 -.951E+00 0.436E+01 -.124E-03 -.142E-02 -.305E-03
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.865E+00 -.467E+01 -.442E-05 0.496E-03 -.244E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.872E+00 0.470E+01 0.793E-05 0.287E-03 -.595E-04
0.351E+02 -.851E+02 -.327E+02 -.402E+02 0.861E+02 0.371E+02 0.507E+01 -.973E+00 -.442E+01 0.463E-04 -.143E-02 -.115E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.868E+00 -.470E+01 -.576E-05 0.279E-03 -.707E-05
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.854E+00 0.465E+01 -.168E-04 0.493E-03 0.577E-04
0.108E+02 -.584E+02 -.754E+01 -.102E+02 0.545E+02 0.650E+01 -.823E+00 0.564E+01 0.137E+01 -.296E-02 0.784E-02 0.387E-02
0.223E+02 -.476E+03 -.343E+02 -.254E+02 0.486E+03 0.373E+02 0.349E+01 -.100E+02 -.329E+01 -.101E-01 -.874E-02 0.115E-01
-.216E+03 -.754E+03 -.753E+02 0.259E+03 0.768E+03 0.685E+02 -.430E+02 -.142E+02 0.670E+01 0.999E-02 -.881E-02 0.764E-02
-.398E+01 -.758E+03 0.352E+03 0.111E+02 0.776E+03 -.398E+03 -.705E+01 -.187E+02 0.454E+02 -.660E-02 -.106E-01 -.135E-01
0.515E+02 -.781E+03 -.334E+03 -.626E+02 0.797E+03 0.378E+03 0.110E+02 -.165E+02 -.443E+02 0.198E-02 -.493E-02 0.114E-01
0.197E+03 -.744E+03 0.383E+02 -.238E+03 0.756E+03 -.300E+02 0.403E+02 -.114E+02 -.822E+01 -.886E-02 -.814E-02 -.303E-02
0.886E+02 -.851E+03 -.122E+03 -.934E+02 0.893E+03 0.130E+03 0.447E+01 -.431E+02 -.761E+01 -.695E-02 0.146E-01 0.107E-01
-.173E+03 -.833E+03 0.225E+03 0.177E+03 0.841E+03 -.229E+03 -.363E+01 -.877E+01 0.430E+01 0.629E-02 0.210E-01 -.873E-02
-----------------------------------------------------------------------------------------------
-.744E+02 0.476E+02 0.203E+02 0.199E-12 0.193E-11 0.284E-13 0.744E+02 -.475E+02 -.203E+02 -.195E-01 -.107E+00 0.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50137 7.77949 0.68286 -0.003927 0.010791 0.005333
6.50323 9.75725 4.82121 -0.002960 -0.006612 -0.002112
0.75400 7.77640 2.09339 -0.005259 0.006359 -0.003427
0.75441 9.70779 3.44662 -0.011739 -0.009540 -0.003906
6.56089 13.70349 4.73376 -0.021273 -0.008954 -0.011871
0.78975 13.60939 3.32759 0.042084 0.008354 0.039914
6.51325 11.62060 0.69865 -0.008642 -0.018985 0.002183
6.47671 5.80701 4.79213 0.002419 -0.001590 -0.000539
0.76088 11.60971 2.08820 0.017592 -0.005136 0.009253
0.72849 5.78814 3.40268 0.001637 0.002590 -0.000323
2.58438 16.67019 5.65481 -0.018229 -0.037257 -0.203999
6.50499 7.79268 6.11812 0.000147 0.004072 -0.002266
6.50819 9.72088 10.17587 -0.003811 -0.028829 0.000661
0.75849 7.80671 7.51895 -0.004710 -0.012548 -0.013982
0.76140 9.78655 8.80187 -0.001650 -0.013571 0.011087
6.51983 13.62052 10.28587 -0.004657 0.017642 -0.031495
0.77775 13.71797 8.93328 0.014865 -0.060331 0.001690
6.51360 11.75234 6.09872 -0.000761 -0.001245 0.004283
6.47619 5.78618 10.21547 0.001110 0.012926 0.004048
0.75901 11.78119 7.51379 -0.002693 0.033188 0.032654
0.72978 5.81001 8.82953 -0.000484 -0.007175 0.005692
2.66901 7.77544 0.68282 0.004213 0.006492 0.009334
2.67273 9.75938 4.81728 0.000435 -0.010770 -0.022302
4.58462 7.77855 2.09344 0.003667 0.011333 -0.001635
4.59002 9.71188 3.44498 0.013112 -0.014340 -0.003767
2.71088 13.67391 4.70382 0.021680 -0.023376 -0.003688
4.64821 13.63121 3.34299 -0.048373 0.019569 0.043047
2.68668 11.60118 0.72386 0.006519 0.011596 -0.021818
2.64477 5.80544 4.79045 0.003805 -0.007204 -0.005344
4.61040 11.62198 2.09759 -0.017282 0.008639 0.033789
4.56071 5.78962 3.40292 0.005612 0.008922 -0.003192
2.67141 7.79397 6.11343 0.000421 -0.008483 0.008932
2.67550 9.71536 10.17955 0.007522 -0.003332 0.008182
4.58666 7.79854 7.51531 0.006445 -0.001998 -0.005223
4.59105 9.77219 8.80292 0.002243 -0.006128 0.014216
2.68385 13.59281 10.31747 0.000371 0.025288 -0.032070
4.58318 13.67795 8.92718 -0.032763 0.055722 -0.039099
2.67408 11.74532 6.10492 0.004497 0.050590 -0.012524
2.64431 5.78464 10.21663 0.003017 -0.001656 0.002325
4.59408 11.75775 7.50505 0.011514 0.037023 0.020014
4.55977 5.80599 8.82943 0.003247 -0.006536 0.004752
4.62786 16.71720 8.00500 0.112515 -0.069602 -0.114622
2.70605 15.03049 5.63638 0.051144 0.012350 -0.044008
0.85086 14.93491 2.29534 -0.008171 -0.010224 0.007944
2.56016 4.50792 5.86493 0.000225 0.003281 0.005989
0.64210 4.48003 2.34069 0.004445 0.003411 0.000735
2.77989 14.91285 0.51451 0.012259 -0.007563 -0.001154
0.95531 15.16185 8.15485 0.040862 0.004518 0.000726
2.55889 4.47996 0.44521 0.002427 -0.001356 -0.000329
0.64467 4.52199 7.74381 0.000781 0.002161 -0.003853
6.54694 15.03411 5.71266 -0.023810 -0.007433 0.004251
4.70805 14.94110 2.29404 0.011987 -0.008700 0.004402
6.39069 4.51028 5.86747 0.003362 0.001185 0.002903
4.47592 4.48194 2.34029 0.003411 0.006578 0.001827
6.60358 14.94111 0.48514 -0.003202 0.007368 0.004152
4.55128 15.07459 8.05257 -0.046153 0.070510 -0.049937
6.39090 4.48131 0.44418 0.004711 0.009516 -0.003755
4.47568 4.51624 7.74579 0.001179 0.000939 -0.002652
0.08670 15.03047 1.64089 -0.009535 0.022095 -0.003302
7.15130 4.42389 6.51900 0.001858 -0.002216 -0.000721
1.40072 4.38797 1.68927 0.001156 -0.000711 0.003168
2.00916 15.04101 1.15352 0.000191 -0.000737 0.005870
0.21030 15.76719 7.97967 -0.096626 0.035315 0.003132
7.14937 4.39028 1.09619 -0.001006 -0.000297 -0.003817
1.40626 4.43002 7.09415 0.002082 0.001225 0.002317
7.19188 15.76664 5.61519 -0.017352 0.011419 -0.031077
3.93177 15.04499 1.65333 0.004772 0.000039 0.018248
3.32047 4.41793 6.51600 0.001890 0.004344 -0.001439
5.23413 4.39149 1.68802 -0.001306 -0.002322 0.003952
5.83685 15.04904 1.13645 -0.000366 0.015705 0.009742
3.31756 4.38996 1.09696 -0.000306 -0.001840 -0.003138
5.23688 4.42740 7.09508 0.001555 -0.000971 0.003249
3.32930 18.89616 7.09867 -0.255185 1.811568 0.337215
3.60632 17.36231 6.80789 0.311519 0.195085 -0.290105
6.17014 17.08563 7.80030 0.166645 0.028229 -0.034351
2.78493 17.19351 4.17463 0.060332 -0.017236 -0.239878
4.27024 17.21975 9.47465 -0.099456 0.089697 -0.053862
1.01271 16.93344 5.93676 0.040973 0.106514 0.081672
3.19115 19.87365 7.32153 -0.343388 -0.939331 0.369070
4.50459 18.79834 5.62836 0.074618 -1.408010 0.174631
-----------------------------------------------------------------------------------
total drift: -0.007829 0.032068 -0.024537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3978254129 eV
energy without entropy= -444.3694423526 energy(sigma->0) = -444.38836439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.923 0.056 1.704
2 0.723 0.926 0.061 1.710
3 0.725 0.924 0.057 1.705
4 0.723 0.931 0.062 1.717
5 0.705 0.923 0.165 1.793
6 0.710 0.926 0.152 1.788
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.626 0.951 0.483 2.059
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.711 0.926 0.152 1.788
17 0.705 0.923 0.166 1.794
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.149 1.771
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.725 0.924 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.725 0.924 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.705 0.915 0.168 1.788
27 0.711 0.920 0.152 1.783
28 0.726 0.941 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.710 0.928 0.153 1.791
37 0.704 0.915 0.167 1.786
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.948 0.483 2.056
43 1.238 2.968 0.005 4.211
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.945 0.010 4.199
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.237 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.125 0.006 0.000 0.131
74 0.998 2.082 0.007 3.087
75 1.473 3.755 0.005 5.233
76 1.475 3.752 0.006 5.233
77 1.475 3.749 0.006 5.229
78 1.472 3.755 0.005 5.232
79 1.472 3.731 0.006 5.208
80 1.498 3.571 0.001 5.070
--------------------------------------------------
tot 61.81 110.35 5.01 177.18
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 788.976
User time (sec): 786.960
System time (sec): 2.016
Elapsed time (sec): 789.071
Maximum memory used (kb): 1588092.
Average memory used (kb): N/A
Minor page faults: 182604
Major page faults: 0
Voluntary context switches: 8601